# 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_786449451894_000-and-SM_232384752957_000-1709929884/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_786449451894_000-and-SM_232384752957_000-1709929884/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 = (-5.678 -7.6065 -5.7389) to (5.678 7.6065 5.7389) 1 by 1 by 1 MPI processor grid reading atom labelmap ... reading bond labelmap ... reading angle labelmap ... reading atoms ... 192 atoms scanning bonds ... 2 = max bonds/atom scanning angles ... 6 = max angles/atom reading bonds ... 128 bonds reading angles ... 128 angles 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 3 = max # of 1-3 neighbors 3 = max # of 1-4 neighbors 4 = max # of special neighbors special bonds CPU = 0.000 seconds read_data CPU = 0.005 seconds change_box all triclinic Changing box ... triclinic box = (-5.678 -7.6065 -5.7389) to (5.678 7.6065 5.7389) 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 192 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 192==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 192==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 $(count(sm_charged))>0 then "special_bonds lj/coul 0 0 1" if 192>0 then "special_bonds lj/coul 0 0 1" special_bonds lj/coul 0 0 1 Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 1 special bond factors coul: 0 0 1 4 = max # of 1-2 neighbors 3 = max # of 1-3 neighbors 4 = max # of special neighbors special bonds CPU = 0.000 seconds if (${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)&&(192>0) then "kspace_modify slab 3.0" pair_modify mix arithmetic include /tmp/kim-shared-library-parameter-file-directory-XXXXXX3jcCLT/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 """ 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 """ 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 """ 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 """ mass IOCS 15.999400 pair_coeff IOCS IOCS 0.120000000000000 3.029055641677153 if """ $(is_typelabel(atom,IO_SC)) """ then """ mass IO_SC 15.999400 """ """ pair_coeff IO_SC IO_SC 0.155400000000000 3.165541325296254 """ mass IO_SC 15.999400 pair_coeff IO_SC IO_SC 0.155400000000000 3.165541325296254 if """ $(is_typelabel(atom,IH_SC)) """ then """ mass IH_SC 1.007970 """ """ pair_coeff IH_SC IH_SC 0.015000000000000 0.966625109182268 """ mass IH_SC 1.007970 pair_coeff IH_SC IH_SC 0.015000000000000 0.966625109182268 if """ $(is_typelabel(atom,ICA_H)) """ then """ mass ICA_H 40.080000 """ """ pair_coeff ICA_H ICA_H 0.130000000000000 2.939965769863119 """ if """ $(is_typelabel(atom,ICA_E)) """ then """ mass ICA_E 40.080000 """ """ pair_coeff ICA_E ICA_E 0.240000000000000 3.251780321212238 """ if """ $(is_typelabel(atom,ICA_T)) """ then """ mass ICA_T 40.080000 """ """ pair_coeff ICA_T ICA_T 0.240000000000000 3.296325257119256 """ if """ $(is_typelabel(atom,IOC1)) """ then """ mass IOC1 15.999400 """ """ pair_coeff IOC1 IOC1 0.080000000000000 2.806330962142069 """ if """ $(is_typelabel(atom,IOC2)) """ then """ mass IOC2 15.999400 """ """ pair_coeff IOC2 IOC2 0.080000000000000 3.118145513491188 """ if """ $(is_typelabel(atom,IOC3)) """ then """ mass IOC3 15.999400 """ """ pair_coeff IOC3 IOC3 0.080000000000000 3.118145513491188 """ if """ $(is_typelabel(atom,IOC4)) """ then """ mass IOC4 15.999400 """ """ pair_coeff IOC4 IOC4 0.080000000000000 3.029055641677153 """ if """ $(is_typelabel(atom,IOC5)) """ then """ mass IOC5 15.999400 """ """ pair_coeff IOC5 IOC5 0.120000000000000 3.091418551946977 """ if """ $(is_typelabel(atom,IOC6)) """ then """ mass IOC6 15.999400 """ """ pair_coeff IOC6 IOC6 0.080000000000000 3.118145513491188 """ if """ $(is_typelabel(atom,IOC7)) """ then """ mass IOC7 15.999400 """ """ pair_coeff IOC7 IOC7 0.080000000000000 3.118145513491188 """ if """ $(is_typelabel(atom,IOC8)) """ then """ mass IOC8 15.999400 """ """ pair_coeff IOC8 IOC8 0.080000000000000 3.118145513491188 """ if """ $(is_typelabel(atom,IOC9)) """ then """ mass IOC9 15.999400 """ """ pair_coeff IOC9 IOC9 0.080000000000000 3.118145513491188 """ if """ $(is_typelabel(atom,IOC10)) """ then """ mass IOC10 15.999400 """ """ pair_coeff IOC10 IOC10 0.080000000000000 3.118145513491188 """ if """ $(is_typelabel(atom,IOC11)) """ then """ mass IOC11 15.999400 """ """ pair_coeff IOC11 IOC11 0.080000000000000 3.118145513491188 """ if """ $(is_typelabel(atom,IOC12)) """ then """ mass IOC12 15.999400 """ """ pair_coeff IOC12 IOC12 0.080000000000000 3.118145513491188 """ if """ $(is_typelabel(atom,IOC13)) """ then """ mass IOC13 15.999400 """ """ pair_coeff IOC13 IOC13 0.080000000000000 3.118145513491188 """ if """ $(is_typelabel(atom,IOC14)) """ then """ mass IOC14 15.999400 """ """ pair_coeff IOC14 IOC14 0.080000000000000 3.118145513491188 """ if """ $(is_typelabel(atom,IS_AN)) """ then """ mass IS_AN 32.080000 """ """ pair_coeff IS_AN IS_AN 0.450000000000000 3.586758239233006 """ if """ $(is_typelabel(atom,IO2_SC)) """ then """ mass IO2_SC 15.999400 """ """ pair_coeff IO2_SC IO2_SC 0.080000000000000 3.421051077658903 """ if """ $(is_typelabel(atom,IHOC)) """ then """ mass IHOC 1.007970 """ """ pair_coeff IHOC IHOC 0.015000000000000 0.966625109182268 """ if """ $(is_typelabel(atom,IH1O)) """ then """ mass IH1O 1.007970 """ """ pair_coeff IH1O IH1O 0.008000000000000 0.968406906618549 """ if """ $(is_typelabel(atom,IOC23)) """ then """ mass IOC23 15.999400 """ """ pair_coeff IOC23 IOC23 0.054000000000000 3.091418551946977 """ if """ $(is_typelabel(atom,IOC24)) """ then """ mass IOC24 15.999400 """ """ pair_coeff IOC24 IOC24 0.122000000000000 3.091418551946977 """ if """ $(is_typelabel(atom,IPAP)) """ then """ mass IPAP 30.973800 """ """ pair_coeff IPAP IPAP 0.280000000000000 3.830864488003459 """ if """ $(is_typelabel(atom,IOAP1)) """ then """ mass IOAP1 15.999400 """ """ pair_coeff IOAP1 IOAP1 0.070000000000000 3.029055641677153 """ if """ $(is_typelabel(atom,IOAP2)) """ then """ mass IOAP2 15.999400 """ """ pair_coeff IOAP2 IOAP2 0.080000000000000 3.296325257119256 """ if """ $(is_typelabel(atom,IHOP)) """ then """ mass IHOP 1.008000 """ """ pair_coeff IHOP IHOP 0.000000000000000 0.000178179743628 """ if """ $(is_typelabel(atom,ICPEO)) """ then """ mass ICPEO 12.011150 """ """ pair_coeff ICPEO ICPEO 0.068000000000000 3.723956641826618 """ if """ $(is_typelabel(atom,IHPEO)) """ then """ mass IHPEO 1.007970 """ """ pair_coeff IHPEO IHPEO 0.031000000000000 2.227246795350848 """ if """ $(is_typelabel(atom,IOPEO)) """ then """ mass IOPEO 15.999400 """ """ pair_coeff IOPEO IOPEO 0.300000000000000 2.939965769863119 """ if """ $(is_typelabel(atom,ST)) """ then """ mass ST 32.060000 """ """ pair_coeff ST ST 0.450000000000000 3.563594872561357 """ if """ $(is_typelabel(atom,IMO1)) """ then """ mass IMO1 95.950000 """ """ pair_coeff IMO1 IMO1 0.070000000000000 4.276313847073628 """ if """ $(is_typelabel(atom,IMO2)) """ then """ mass IMO2 95.950000 """ """ pair_coeff IMO2 IMO2 0.070000000000000 4.276313847073628 """ if """ $(is_typelabel(atom,ISM1)) """ then """ mass ISM1 32.080000 """ """ pair_coeff ISM1 ISM1 0.300000000000000 3.421051077658903 """ if """ $(is_typelabel(atom,ISM2)) """ then """ mass ISM2 32.080000 """ """ pair_coeff ISM2 ISM2 0.300000000000000 3.421051077658903 """ if """ $(is_typelabel(atom,ISM3)) """ then """ mass ISM3 32.080000 """ """ pair_coeff ISM3 ISM3 0.300000000000000 3.421051077658903 """ if """ $(is_typelabel(atom,ISM4)) """ then """ mass ISM4 32.080000 """ """ pair_coeff ISM4 ISM4 0.300000000000000 3.421051077658903 """ if """ $(is_typelabel(atom,IAG)) """ then """ mass IAG 107.868200 """ """ pair_coeff IAG IAG 4.560000000000000 2.632605712104703 """ if """ $(is_typelabel(atom,IAL)) """ then """ mass IAL 26.981539 """ """ pair_coeff IAL IAL 4.020000000000000 2.605878750560492 """ if """ $(is_typelabel(atom,IAU)) """ then """ mass IAU 196.966500 """ """ pair_coeff IAU IAU 5.290000000000000 2.629042117232141 """ if """ $(is_typelabel(atom,AUL)) """ then """ mass AUL 196.966500 """ """ pair_coeff AUL AUL 5.290000000000000 2.629042117232141 """ if """ $(is_typelabel(atom,AUS)) """ then """ mass AUS 196.966500 """ """ pair_coeff AUS AUS 5.290000000000000 2.629042117232141 """ if """ $(is_typelabel(atom,AUD)) """ then """ mass AUD 196.966500 """ """ pair_coeff AUD AUD 5.290000000000000 2.629042117232141 """ if """ $(is_typelabel(atom,ICU)) """ then """ mass ICU 63.546000 """ """ pair_coeff ICU ICU 4.720000000000000 2.330591046655128 """ if """ $(is_typelabel(atom,INI)) """ then """ mass INI 58.693400 """ """ pair_coeff INI INI 5.650000000000000 2.273573528694146 """ if """ $(is_typelabel(atom,IPB)) """ then """ mass IPB 207.200000 """ """ pair_coeff IPB IPB 2.930000000000000 3.176053930170310 """ if """ $(is_typelabel(atom,IPD)) """ then """ mass IPD 106.420000 """ """ pair_coeff IPD IPD 6.150000000000000 2.511443486437616 """ if """ $(is_typelabel(atom,IPT)) """ then """ mass IPT 195.084000 """ """ pair_coeff IPT IPT 7.800000000000000 2.534606853109266 """ if """ $(is_typelabel(atom,IAC)) """ then """ mass IAC 227.000000 """ """ pair_coeff IAC IAC 6.510000000000000 3.423723773813324 """ if """ $(is_typelabel(atom,ICA)) """ then """ mass ICA 40.078000 """ """ pair_coeff ICA ICA 3.360000000000000 3.585867340514866 """ if """ $(is_typelabel(atom,ICE)) """ then """ mass ICE 140.116000 """ """ pair_coeff ICE ICE 6.380000000000000 3.326615813536027 """ if """ $(is_typelabel(atom,IES)) """ then """ mass IES 252.000000 """ """ pair_coeff IES IES 2.880000000000000 3.682084402074022 """ if """ $(is_typelabel(atom,IIR)) """ then """ mass IIR 192.217000 """ """ pair_coeff IIR IIR 9.199999999999999 2.481152930020845 """ if """ $(is_typelabel(atom,IFE)) """ then """ mass IFE 55.847000 """ """ pair_coeff IFE IFE 6.000000000000000 2.307427679983479 """ if """ $(is_typelabel(atom,IRH)) """ then """ mass IRH 102.905500 """ """ pair_coeff IRH IRH 7.840000000000000 2.456207765912915 """ if """ $(is_typelabel(atom,ISR)) """ then """ mass ISR 87.620000 """ """ pair_coeff ISR ISR 3.400000000000000 3.901245486736545 """ if """ $(is_typelabel(atom,ITH)) """ then """ mass ITH 232.037700 """ """ pair_coeff ITH ITH 8.470000000000001 3.281179978910870 """ if """ $(is_typelabel(atom,IYB)) """ then """ mass IYB 173.045000 """ """ pair_coeff IYB IYB 2.710000000000000 3.511922746909218 """ if """ $(is_typelabel(atom,ALO1)) """ then """ mass ALO1 26.981539 """ """ pair_coeff ALO1 ALO1 0.100000000000000 1.657071615741031 """ if """ $(is_typelabel(atom,OAL1)) """ then """ mass OAL1 15.999400 """ """ pair_coeff OAL1 OAL1 0.090000000000000 3.153781462216801 """ if """ $(is_typelabel(atom,CRO1)) """ then """ mass CRO1 51.996000 """ """ pair_coeff CRO1 CRO1 0.200000000000000 1.719434526010855 """ if """ $(is_typelabel(atom,OCR1)) """ then """ mass OCR1 15.999400 """ """ pair_coeff OCR1 OCR1 0.200000000000000 3.064691590402767 """ if """ $(is_typelabel(atom,FEO1)) """ then """ mass FEO1 55.847000 """ """ pair_coeff FEO1 FEO1 0.200000000000000 1.808524397824889 """ if """ $(is_typelabel(atom,OFE1)) """ then """ mass OFE1 15.999400 """ """ pair_coeff OFE1 OFE1 0.200000000000000 3.100327539128381 """ if """ $(is_typelabel(atom,CAO1)) """ then """ mass CAO1 40.080000 """ """ pair_coeff CAO1 CAO1 0.300000000000000 2.583606282606984 """ if """ $(is_typelabel(atom,OCA1)) """ then """ mass OCA1 15.999400 """ """ pair_coeff OCA1 OCA1 0.250000000000000 2.984510705770137 """ if """ $(is_typelabel(atom,MGO1)) """ then """ mass MGO1 24.305000 """ """ pair_coeff MGO1 MGO1 0.400000000000000 1.692707564466644 """ if """ $(is_typelabel(atom,OMG1)) """ then """ mass OMG1 15.999400 """ """ pair_coeff OMG1 OMG1 0.300000000000000 2.984510705770137 """ if """ $(is_typelabel(atom,NIO1)) """ then """ mass NIO1 58.710000 """ """ pair_coeff NIO1 NIO1 0.350000000000000 1.665980602922434 """ if """ $(is_typelabel(atom,ONI1)) """ then """ mass ONI1 15.999400 """ """ pair_coeff ONI1 ONI1 0.400000000000000 2.957783744225926 """ if """ $(is_typelabel(atom,CAO2)) """ then """ mass CAO2 40.080000 """ """ pair_coeff CAO2 CAO2 0.200000000000000 2.637060205695404 """ if """ $(is_typelabel(atom,OCA2)) """ then """ mass OCA2 15.999400 """ """ pair_coeff OCA2 OCA2 0.250000000000000 3.198326398123818 """ if """ $(is_typelabel(atom,NIO2)) """ then """ mass NIO2 58.710000 """ """ pair_coeff NIO2 NIO2 0.300000000000000 1.728343513192258 """ if """ $(is_typelabel(atom,ONI2)) """ then """ mass ONI2 15.999400 """ """ pair_coeff ONI2 ONI2 0.250000000000000 3.064691590402767 """ if """ $(is_typelabel(atom,MGO2)) """ then """ mass MGO2 24.305000 """ """ pair_coeff MGO2 MGO2 0.300000000000000 1.728343513192258 """ if """ $(is_typelabel(atom,OMG2)) """ then """ mass OMG2 15.999400 """ """ pair_coeff OMG2 OMG2 0.250000000000000 3.127054500672591 """ if """ $(is_typelabel(atom,ICG1)) """ then """ mass ICG1 10.011150 """ """ pair_coeff ICG1 ICG1 0.069000000000000 3.429960064840306 """ if """ $(is_typelabel(atom,ICGE)) """ then """ mass ICGE 1.000000 """ """ pair_coeff ICGE ICGE 0.000000000000000 0.001781797436281 """ if """ $(is_typelabel(atom,IW1)) """ then """ mass IW1 183.840000 """ """ pair_coeff IW1 IW1 0.052000000000000 4.365403718887663 """ if """ $(is_typelabel(atom,IW2)) """ then """ mass IW2 183.840000 """ """ pair_coeff IW2 IW2 0.052000000000000 4.365403718887663 """ if """ $(is_typelabel(atom,ISW1)) """ then """ mass ISW1 32.060000 """ """ pair_coeff ISW1 ISW1 0.370000000000000 3.296325257119256 """ if """ $(is_typelabel(atom,ISW2)) """ then """ mass ISW2 32.060000 """ """ pair_coeff ISW2 ISW2 0.370000000000000 3.296325257119256 """ if """ $(is_typelabel(atom,ISW3)) """ then """ mass ISW3 32.060000 """ """ pair_coeff ISW3 ISW3 0.370000000000000 3.296325257119256 """ if """ $(is_typelabel(atom,ISW4)) """ then """ mass ISW4 32.060000 """ """ pair_coeff ISW4 ISW4 0.370000000000000 3.296325257119256 """ if """ $(is_typelabel(atom,LI)) """ then """ mass LI 6.941000 """ """ pair_coeff LI LI 0.035000000000000 1.541254782382787 """ if """ $(is_typelabel(atom,COO)) """ then """ mass COO 58.933200 """ """ pair_coeff COO COO 0.040000000000000 4.009044231631527 """ if """ $(is_typelabel(atom,OCO1)) """ then """ mass OCO1 15.999400 """ """ pair_coeff OCO1 OCO1 0.210000000000000 2.984510705770137 """ if """ $(is_typelabel(atom,OCO2)) """ then """ mass OCO2 15.999400 """ """ pair_coeff OCO2 OCO2 0.210000000000000 2.984510705770137 """ if """ $(is_typelabel(atom,H2G)) """ then """ mass H2G 2.016000 """ """ pair_coeff H2G H2G 0.015300000000000 2.599642459533510 """ if """ $(is_typelabel(atom,N2G)) """ then """ mass N2G 28.014000 """ """ pair_coeff N2G N2G 0.079700000000000 3.219707967359186 """ if """ $(is_typelabel(atom,O2G)) """ then """ mass O2G 31.998800 """ """ pair_coeff O2G O2G 0.104700000000000 2.937293073708699 """ if """ $(is_typelabel(bond,IAY1-IOY4)) """ then """ bond_coeff IAY1-IOY4 430.000000000000000 2.041200000000000 """ if """ $(is_typelabel(bond,IOY4-IAY1)) """ then """ bond_coeff IOY4-IAY1 430.000000000000000 2.041200000000000 """ if """ $(is_typelabel(bond,IAY1-IOY5)) """ then """ bond_coeff IAY1-IOY5 430.000000000000000 2.023400000000000 """ if """ $(is_typelabel(bond,IOY5-IAY1)) """ then """ bond_coeff IOY5-IAY1 430.000000000000000 2.023400000000000 """ if """ $(is_typelabel(bond,IAY1-IOY6)) """ then """ bond_coeff IAY1-IOY6 430.000000000000000 2.017000000000000 """ if """ $(is_typelabel(bond,IOY6-IAY1)) """ then """ bond_coeff IOY6-IAY1 430.000000000000000 2.017000000000000 """ if """ $(is_typelabel(bond,IAY1-IOY7)) """ then """ bond_coeff IAY1-IOY7 430.000000000000000 2.021200000000000 """ if """ $(is_typelabel(bond,IOY7-IAY1)) """ then """ bond_coeff IOY7-IAY1 430.000000000000000 2.021200000000000 """ if """ $(is_typelabel(bond,IAY1-IOY8)) """ then """ bond_coeff IAY1-IOY8 430.000000000000000 2.043300000000000 """ if """ $(is_typelabel(bond,IOY8-IAY1)) """ then """ bond_coeff IOY8-IAY1 430.000000000000000 2.043300000000000 """ if """ $(is_typelabel(bond,IAY1-IOY9)) """ then """ bond_coeff IAY1-IOY9 430.000000000000000 2.012800000000000 """ if """ $(is_typelabel(bond,IOY9-IAY1)) """ then """ bond_coeff IOY9-IAY1 430.000000000000000 2.012800000000000 """ if """ $(is_typelabel(bond,IMY1-IOY4)) """ then """ bond_coeff IMY1-IOY4 430.000000000000000 2.041200000000000 """ if """ $(is_typelabel(bond,IOY4-IMY1)) """ then """ bond_coeff IOY4-IMY1 430.000000000000000 2.041200000000000 """ if """ $(is_typelabel(bond,IMY1-IOY5)) """ then """ bond_coeff IMY1-IOY5 430.000000000000000 2.023400000000000 """ if """ $(is_typelabel(bond,IOY5-IMY1)) """ then """ bond_coeff IOY5-IMY1 430.000000000000000 2.023400000000000 """ if """ $(is_typelabel(bond,IMY1-IOY6)) """ then """ bond_coeff IMY1-IOY6 430.000000000000000 2.017000000000000 """ if """ $(is_typelabel(bond,IOY6-IMY1)) """ then """ bond_coeff IOY6-IMY1 430.000000000000000 2.017000000000000 """ if """ $(is_typelabel(bond,IMY1-IOY7)) """ then """ bond_coeff IMY1-IOY7 430.000000000000000 2.021200000000000 """ if """ $(is_typelabel(bond,IOY7-IMY1)) """ then """ bond_coeff IOY7-IMY1 430.000000000000000 2.021200000000000 """ if """ $(is_typelabel(bond,IMY1-IOY8)) """ then """ bond_coeff IMY1-IOY8 430.000000000000000 2.043300000000000 """ if """ $(is_typelabel(bond,IOY8-IMY1)) """ then """ bond_coeff IOY8-IMY1 430.000000000000000 2.043300000000000 """ if """ $(is_typelabel(bond,IMY1-IOY9)) """ then """ bond_coeff IMY1-IOY9 430.000000000000000 2.012800000000000 """ if """ $(is_typelabel(bond,IOY9-IMY1)) """ then """ bond_coeff IOY9-IMY1 430.000000000000000 2.012800000000000 """ if """ $(is_typelabel(bond,IAYT1-IOY1)) """ then """ bond_coeff IAYT1-IOY1 430.000000000000000 1.726200000000000 """ if """ $(is_typelabel(bond,IOY1-IAYT1)) """ then """ bond_coeff IOY1-IAYT1 430.000000000000000 1.726200000000000 """ if """ $(is_typelabel(bond,IAYT1-IOY2)) """ then """ bond_coeff IAYT1-IOY2 430.000000000000000 1.716700000000000 """ if """ $(is_typelabel(bond,IOY2-IAYT1)) """ then """ bond_coeff IOY2-IAYT1 430.000000000000000 1.716700000000000 """ if """ $(is_typelabel(bond,IAYT1-IOY3)) """ then """ bond_coeff IAYT1-IOY3 430.000000000000000 1.743000000000000 """ if """ $(is_typelabel(bond,IOY3-IAYT1)) """ then """ bond_coeff IOY3-IAYT1 430.000000000000000 1.743000000000000 """ if """ $(is_typelabel(bond,IAYT1-IOY4)) """ then """ bond_coeff IAYT1-IOY4 430.000000000000000 1.731500000000000 """ if """ $(is_typelabel(bond,IOY4-IAYT1)) """ then """ bond_coeff IOY4-IAYT1 430.000000000000000 1.731500000000000 """ if """ $(is_typelabel(bond,IAYT1-IOY7)) """ then """ bond_coeff IAYT1-IOY7 430.000000000000000 1.731500000000000 """ if """ $(is_typelabel(bond,IOY7-IAYT1)) """ then """ bond_coeff IOY7-IAYT1 430.000000000000000 1.731500000000000 """ if """ $(is_typelabel(bond,IAYT1-IOC24)) """ then """ bond_coeff IAYT1-IOC24 285.000000000000000 1.680000000000000 """ if """ $(is_typelabel(bond,IOC24-IAYT1)) """ then """ bond_coeff IOC24-IAYT1 285.000000000000000 1.680000000000000 """ if """ $(is_typelabel(bond,IAY2-IOY4)) """ then """ bond_coeff IAY2-IOY4 430.000000000000000 2.021200000000000 """ if """ $(is_typelabel(bond,IOY4-IAY2)) """ then """ bond_coeff IOY4-IAY2 430.000000000000000 2.021200000000000 """ if """ $(is_typelabel(bond,IAY2-IOY5)) """ then """ bond_coeff IAY2-IOY5 430.000000000000000 2.043300000000000 """ if """ $(is_typelabel(bond,IOY5-IAY2)) """ then """ bond_coeff IOY5-IAY2 430.000000000000000 2.043300000000000 """ if """ $(is_typelabel(bond,IAY2-IOY6)) """ then """ bond_coeff IAY2-IOY6 430.000000000000000 2.012800000000000 """ if """ $(is_typelabel(bond,IOY6-IAY2)) """ then """ bond_coeff IOY6-IAY2 430.000000000000000 2.012800000000000 """ if """ $(is_typelabel(bond,IAY2-IOY7)) """ then """ bond_coeff IAY2-IOY7 430.000000000000000 2.041200000000000 """ if """ $(is_typelabel(bond,IOY7-IAY2)) """ then """ bond_coeff IOY7-IAY2 430.000000000000000 2.041200000000000 """ if """ $(is_typelabel(bond,IAY2-IOY8)) """ then """ bond_coeff IAY2-IOY8 430.000000000000000 2.023400000000000 """ if """ $(is_typelabel(bond,IOY8-IAY2)) """ then """ bond_coeff IOY8-IAY2 430.000000000000000 2.023400000000000 """ if """ $(is_typelabel(bond,IAY2-IOY9)) """ then """ bond_coeff IAY2-IOY9 430.000000000000000 2.017000000000000 """ if """ $(is_typelabel(bond,IOY9-IAY2)) """ then """ bond_coeff IOY9-IAY2 430.000000000000000 2.017000000000000 """ if """ $(is_typelabel(bond,IAYT2-IOY1)) """ then """ bond_coeff IAYT2-IOY1 430.000000000000000 1.728300000000000 """ if """ $(is_typelabel(bond,IOY1-IAYT2)) """ then """ bond_coeff IOY1-IAYT2 430.000000000000000 1.728300000000000 """ if """ $(is_typelabel(bond,IAYT2-IOY2)) """ then """ bond_coeff IAYT2-IOY2 430.000000000000000 1.723000000000000 """ if """ $(is_typelabel(bond,IOY2-IAYT2)) """ then """ bond_coeff IOY2-IAYT2 430.000000000000000 1.723000000000000 """ if """ $(is_typelabel(bond,IAYT2-IOY3)) """ then """ bond_coeff IAYT2-IOY3 430.000000000000000 1.723000000000000 """ if """ $(is_typelabel(bond,IOY3-IAYT2)) """ then """ bond_coeff IOY3-IAYT2 430.000000000000000 1.723000000000000 """ if """ $(is_typelabel(bond,IAYT2-IOY5)) """ then """ bond_coeff IAYT2-IOY5 430.000000000000000 1.730400000000000 """ if """ $(is_typelabel(bond,IOY5-IAYT2)) """ then """ bond_coeff IOY5-IAYT2 430.000000000000000 1.730400000000000 """ if """ $(is_typelabel(bond,IAYT2-IOY8)) """ then """ bond_coeff IAYT2-IOY8 430.000000000000000 1.730400000000000 """ if """ $(is_typelabel(bond,IOY8-IAYT2)) """ then """ bond_coeff IOY8-IAYT2 430.000000000000000 1.730400000000000 """ if """ $(is_typelabel(bond,IAYT2-IOC24)) """ then """ bond_coeff IAYT2-IOC24 285.000000000000000 1.680000000000000 """ if """ $(is_typelabel(bond,IOC24-IAYT2)) """ then """ bond_coeff IOC24-IAYT2 285.000000000000000 1.680000000000000 """ if """ $(is_typelabel(bond,ISY1-IOY1)) """ then """ bond_coeff ISY1-IOY1 430.000000000000000 1.726200000000000 """ if """ $(is_typelabel(bond,IOY1-ISY1)) """ then """ bond_coeff IOY1-ISY1 430.000000000000000 1.726200000000000 """ if """ $(is_typelabel(bond,ISY1-IOY2)) """ then """ bond_coeff ISY1-IOY2 430.000000000000000 1.716700000000000 """ if """ $(is_typelabel(bond,IOY2-ISY1)) """ then """ bond_coeff IOY2-ISY1 430.000000000000000 1.716700000000000 """ if """ $(is_typelabel(bond,ISY1-IOY3)) """ then """ bond_coeff ISY1-IOY3 430.000000000000000 1.743000000000000 """ if """ $(is_typelabel(bond,IOY3-ISY1)) """ then """ bond_coeff IOY3-ISY1 430.000000000000000 1.743000000000000 """ if """ $(is_typelabel(bond,ISY1-IOY4)) """ then """ bond_coeff ISY1-IOY4 430.000000000000000 1.731500000000000 """ if """ $(is_typelabel(bond,IOY4-ISY1)) """ then """ bond_coeff IOY4-ISY1 430.000000000000000 1.731500000000000 """ if """ $(is_typelabel(bond,ISY1-IOY7)) """ then """ bond_coeff ISY1-IOY7 430.000000000000000 1.731500000000000 """ if """ $(is_typelabel(bond,IOY7-ISY1)) """ then """ bond_coeff IOY7-ISY1 430.000000000000000 1.731500000000000 """ if """ $(is_typelabel(bond,ISY1-IOC24)) """ then """ bond_coeff ISY1-IOC24 285.000000000000000 1.680000000000000 """ if """ $(is_typelabel(bond,IOC24-ISY1)) """ then """ bond_coeff IOC24-ISY1 285.000000000000000 1.680000000000000 """ if """ $(is_typelabel(bond,ISY2-IOY1)) """ then """ bond_coeff ISY2-IOY1 430.000000000000000 1.728300000000000 """ if """ $(is_typelabel(bond,IOY1-ISY2)) """ then """ bond_coeff IOY1-ISY2 430.000000000000000 1.728300000000000 """ if """ $(is_typelabel(bond,ISY2-IOY2)) """ then """ bond_coeff ISY2-IOY2 430.000000000000000 1.723000000000000 """ if """ $(is_typelabel(bond,IOY2-ISY2)) """ then """ bond_coeff IOY2-ISY2 430.000000000000000 1.723000000000000 """ if """ $(is_typelabel(bond,ISY2-IOY3)) """ then """ bond_coeff ISY2-IOY3 430.000000000000000 1.723000000000000 """ if """ $(is_typelabel(bond,IOY3-ISY2)) """ then """ bond_coeff IOY3-ISY2 430.000000000000000 1.723000000000000 """ if """ $(is_typelabel(bond,ISY2-IOY5)) """ then """ bond_coeff ISY2-IOY5 430.000000000000000 1.730400000000000 """ if """ $(is_typelabel(bond,IOY5-ISY2)) """ then """ bond_coeff IOY5-ISY2 430.000000000000000 1.730400000000000 """ if """ $(is_typelabel(bond,ISY2-IOY8)) """ then """ bond_coeff ISY2-IOY8 430.000000000000000 1.730400000000000 """ if """ $(is_typelabel(bond,IOY8-ISY2)) """ then """ bond_coeff IOY8-ISY2 430.000000000000000 1.730400000000000 """ if """ $(is_typelabel(bond,ISY2-IOC24)) """ then """ bond_coeff ISY2-IOC24 285.000000000000000 1.680000000000000 """ if """ $(is_typelabel(bond,IOC24-ISY2)) """ then """ bond_coeff IOC24-ISY2 285.000000000000000 1.680000000000000 """ if """ $(is_typelabel(bond,IOY1-IHOK)) """ then """ bond_coeff IOY1-IHOK 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IHOK-IOY1)) """ then """ bond_coeff IHOK-IOY1 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IOY4-IHOK)) """ then """ bond_coeff IOY4-IHOK 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IHOK-IOY4)) """ then """ bond_coeff IHOK-IOY4 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IOY4-IHOY)) """ then """ bond_coeff IOY4-IHOY 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IHOY-IOY4)) """ then """ bond_coeff IHOY-IOY4 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IOY5-IHOK)) """ then """ bond_coeff IOY5-IHOK 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IHOK-IOY5)) """ then """ bond_coeff IHOK-IOY5 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IOY6-IHOK)) """ then """ bond_coeff IOY6-IHOK 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IHOK-IOY6)) """ then """ bond_coeff IHOK-IOY6 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IOY6-IHOY)) """ then """ bond_coeff IOY6-IHOY 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IHOY-IOY6)) """ then """ bond_coeff IHOY-IOY6 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IOY7-IHOY)) """ then """ bond_coeff IOY7-IHOY 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IHOY-IOY7)) """ then """ bond_coeff IHOY-IOY7 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IOY9-IHOY)) """ then """ bond_coeff IOY9-IHOY 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IHOY-IOY9)) """ then """ bond_coeff IHOY-IOY9 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,ISC4-IOC23)) """ then """ bond_coeff ISC4-IOC23 285.000000000000000 1.680000000000000 """ if """ $(is_typelabel(bond,IOC23-ISC4)) """ then """ bond_coeff IOC23-ISC4 285.000000000000000 1.680000000000000 """ if """ $(is_typelabel(bond,ISC4-IOC24)) """ then """ bond_coeff ISC4-IOC24 285.000000000000000 1.680000000000000 """ if """ $(is_typelabel(bond,IOC24-ISC4)) """ then """ bond_coeff IOC24-ISC4 285.000000000000000 1.680000000000000 """ if """ $(is_typelabel(bond,IOC23-IHOY)) """ then """ bond_coeff IOC23-IHOY 495.000000000000000 0.945000000000000 """ if """ $(is_typelabel(bond,IHOY-IOC23)) """ then """ bond_coeff IHOY-IOC23 495.000000000000000 0.945000000000000 """ if """ $(is_typelabel(bond,IOC24-IHOY)) """ then """ bond_coeff IOC24-IHOY 495.000000000000000 0.945000000000000 """ if """ $(is_typelabel(bond,IHOY-IOC24)) """ then """ bond_coeff IHOY-IOC24 495.000000000000000 0.945000000000000 """ if """ $(is_typelabel(bond,IOY2-IHOK)) """ then """ bond_coeff IOY2-IHOK 495.000000000000000 1.060000000000000 """ if """ $(is_typelabel(bond,IHOK-IOY2)) """ then """ bond_coeff IHOK-IOY2 495.000000000000000 1.060000000000000 """ if """ $(is_typelabel(bond,IOY3-IHOK)) """ then """ bond_coeff IOY3-IHOK 495.000000000000000 1.060000000000000 """ if """ $(is_typelabel(bond,IHOK-IOY3)) """ then """ bond_coeff IHOK-IOY3 495.000000000000000 1.060000000000000 """ if """ $(is_typelabel(bond,IOY8-IHOK)) """ then """ bond_coeff IOY8-IHOK 495.000000000000000 1.060000000000000 """ if """ $(is_typelabel(bond,IHOK-IOY8)) """ then """ bond_coeff IHOK-IOY8 495.000000000000000 1.060000000000000 """ if """ $(is_typelabel(bond,IOY7-IHOK)) """ then """ bond_coeff IOY7-IHOK 495.000000000000000 1.060000000000000 """ if """ $(is_typelabel(bond,IHOK-IOY7)) """ then """ bond_coeff IHOK-IOY7 495.000000000000000 1.060000000000000 """ if """ $(is_typelabel(bond,IOY9-IHOK)) """ then """ bond_coeff IOY9-IHOK 495.000000000000000 1.060000000000000 """ if """ $(is_typelabel(bond,IHOK-IOY9)) """ then """ bond_coeff IHOK-IOY9 495.000000000000000 1.060000000000000 """ if """ $(is_typelabel(bond,IOY1-IHOY)) """ then """ bond_coeff IOY1-IHOY 430.000000000000000 0.930000000000000 """ if """ $(is_typelabel(bond,IHOY-IOY1)) """ then """ bond_coeff IHOY-IOY1 430.000000000000000 0.930000000000000 """ if """ $(is_typelabel(bond,IOY2-IHOY)) """ then """ bond_coeff IOY2-IHOY 430.000000000000000 0.930000000000000 """ if """ $(is_typelabel(bond,IHOY-IOY2)) """ then """ bond_coeff IHOY-IOY2 430.000000000000000 0.930000000000000 """ if """ $(is_typelabel(bond,IOY3-IHOY)) """ then """ bond_coeff IOY3-IHOY 430.000000000000000 0.930000000000000 """ if """ $(is_typelabel(bond,IHOY-IOY3)) """ then """ bond_coeff IHOY-IOY3 430.000000000000000 0.930000000000000 """ if """ $(is_typelabel(bond,ISC1-IOC1)) """ then """ bond_coeff ISC1-IOC1 250.000000000000000 1.680000000000000 """ if """ $(is_typelabel(bond,IOC1-ISC1)) """ then """ bond_coeff IOC1-ISC1 250.000000000000000 1.680000000000000 """ if """ $(is_typelabel(bond,ISC2-IOC12)) """ then """ bond_coeff ISC2-IOC12 430.000000000000000 1.690000000000000 """ 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 """ bond_coeff ISCS-IOCS 380.000000000000000 1.505000000000000 if """ $(is_typelabel(bond,IOCS-ISCS)) """ then """ bond_coeff IOCS-ISCS 380.000000000000000 1.505000000000000 """ if """ $(is_typelabel(bond,IO_SC-IH_SC)) """ then """ bond_coeff IO_SC-IH_SC 540.633600000000001 0.960000000000000 """ bond_coeff IO_SC-IH_SC 540.633600000000001 0.960000000000000 if """ $(is_typelabel(bond,IH_SC-IO_SC)) """ then """ bond_coeff IH_SC-IO_SC 540.633600000000001 0.960000000000000 """ if """ $(is_typelabel(bond,IO2_SC-IH1O)) """ then """ bond_coeff IO2_SC-IH1O 552.000000000000000 0.957200000000000 """ if """ $(is_typelabel(bond,IH1O-IO2_SC)) """ then """ bond_coeff IH1O-IO2_SC 552.000000000000000 0.957200000000000 """ if """ $(is_typelabel(bond,IOC12-IHOY)) """ then """ bond_coeff IOC12-IHOY 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IHOY-IOC12)) """ then """ bond_coeff IHOY-IOC12 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,ISM1-IMO1)) """ then """ bond_coeff ISM1-IMO1 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,IMO1-ISM1)) """ then """ bond_coeff IMO1-ISM1 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,ISM2-IMO1)) """ then """ bond_coeff ISM2-IMO1 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,IMO1-ISM2)) """ then """ bond_coeff IMO1-ISM2 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,ISM3-IMO1)) """ then """ bond_coeff ISM3-IMO1 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,IMO1-ISM3)) """ then """ bond_coeff IMO1-ISM3 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,ISM4-IMO1)) """ then """ bond_coeff ISM4-IMO1 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,IMO1-ISM4)) """ then """ bond_coeff IMO1-ISM4 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,ISM1-IMO2)) """ then """ bond_coeff ISM1-IMO2 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,IMO2-ISM1)) """ then """ bond_coeff IMO2-ISM1 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,ISM2-IMO2)) """ then """ bond_coeff ISM2-IMO2 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,IMO2-ISM2)) """ then """ bond_coeff IMO2-ISM2 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,ISM3-IMO2)) """ then """ bond_coeff ISM3-IMO2 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,IMO2-ISM3)) """ then """ bond_coeff IMO2-ISM3 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,ISM4-IMO2)) """ then """ bond_coeff ISM4-IMO2 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,IMO2-ISM4)) """ then """ bond_coeff IMO2-ISM4 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,OCA2-IHOP)) """ then """ bond_coeff OCA2-IHOP 520.000000000000000 0.880000000000000 """ if """ $(is_typelabel(bond,IHOP-OCA2)) """ then """ bond_coeff IHOP-OCA2 520.000000000000000 0.880000000000000 """ if """ $(is_typelabel(bond,OMG2-IHOP)) """ then """ bond_coeff OMG2-IHOP 530.000000000000000 0.950000000000000 """ if """ $(is_typelabel(bond,IHOP-OMG2)) """ then """ bond_coeff IHOP-OMG2 530.000000000000000 0.950000000000000 """ if """ $(is_typelabel(bond,ONI2-IHOP)) """ then """ bond_coeff ONI2-IHOP 515.000000000000000 1.100000000000000 """ if """ $(is_typelabel(bond,IHOP-ONI2)) """ then """ bond_coeff IHOP-ONI2 515.000000000000000 1.100000000000000 """ if """ $(is_typelabel(bond,ICG1-ICG1)) """ then """ bond_coeff ICG1-ICG1 280.000000000000000 1.400000000000000 """ if """ $(is_typelabel(bond,ICG1-ICGE)) """ then """ bond_coeff ICG1-ICGE 400.000000000000000 0.600000000000000 """ if """ $(is_typelabel(bond,ICGE-ICG1)) """ then """ bond_coeff ICGE-ICG1 400.000000000000000 0.600000000000000 """ if """ $(is_typelabel(bond,ISW1-IW1)) """ then """ bond_coeff ISW1-IW1 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,IW1-ISW1)) """ then """ bond_coeff IW1-ISW1 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,ISW2-IW1)) """ then """ bond_coeff ISW2-IW1 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,IW1-ISW2)) """ then """ bond_coeff IW1-ISW2 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,ISW3-IW1)) """ then """ bond_coeff ISW3-IW1 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,IW1-ISW3)) """ then """ bond_coeff IW1-ISW3 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,ISW4-IW1)) """ then """ bond_coeff ISW4-IW1 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,IW1-ISW4)) """ then """ bond_coeff IW1-ISW4 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,ISW1-IW2)) """ then """ bond_coeff ISW1-IW2 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,IW2-ISW1)) """ then """ bond_coeff IW2-ISW1 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,ISW2-IW2)) """ then """ bond_coeff ISW2-IW2 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,IW2-ISW2)) """ then """ bond_coeff IW2-ISW2 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,ISW3-IW2)) """ then """ bond_coeff ISW3-IW2 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,IW2-ISW3)) """ then """ bond_coeff IW2-ISW3 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,ISW4-IW2)) """ then """ bond_coeff ISW4-IW2 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,IW2-ISW4)) """ then """ bond_coeff IW2-ISW4 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,H2G-H2G)) """ then """ bond_coeff H2G-H2G 350.000000000000000 0.741400000000000 """ if """ $(is_typelabel(bond,N2G-N2G)) """ then """ bond_coeff N2G-N2G 1595.000000000000000 1.097700000000000 """ if """ $(is_typelabel(bond,O2G-O2G)) """ then """ bond_coeff O2G-O2G 820.200000000000045 1.207400000000000 """ if """ $(is_typelabel(bond,COO-OCO1)) """ then """ bond_coeff COO-OCO1 500.000000000000000 2.050000000000000 """ if """ $(is_typelabel(bond,OCO1-COO)) """ then """ bond_coeff OCO1-COO 500.000000000000000 2.050000000000000 """ if """ $(is_typelabel(bond,COO-OCO2)) """ then """ bond_coeff COO-OCO2 500.000000000000000 2.050000000000000 """ if """ $(is_typelabel(bond,OCO2-COO)) """ then """ bond_coeff OCO2-COO 500.000000000000000 2.050000000000000 """ if """ $(is_typelabel(angle,IAU-ST-AUL)) """ then """ angle_coeff IAU-ST-AUL 110.000000000000000 91.299999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,AUL-ST-IAU)) """ then """ angle_coeff AUL-ST-IAU 110.000000000000000 91.299999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ST-AUL-ST)) """ then """ angle_coeff ST-AUL-ST 110.000000000000000 172.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,AUL-ST-AUL)) """ then """ angle_coeff AUL-ST-AUL 110.000000000000000 100.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY4-IAY1)) """ then """ angle_coeff ISY1-IOY4-IAY1 170.000000000000000 127.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY4-ISY1)) """ then """ angle_coeff IAY1-IOY4-ISY1 170.000000000000000 127.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY4-IMY1)) """ then """ angle_coeff ISY1-IOY4-IMY1 170.000000000000000 127.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY4-ISY1)) """ then """ angle_coeff IMY1-IOY4-ISY1 170.000000000000000 127.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY4-IAY2)) """ then """ angle_coeff ISY1-IOY4-IAY2 170.000000000000000 123.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY4-ISY1)) """ then """ angle_coeff IAY2-IOY4-ISY1 170.000000000000000 123.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY7-IAY1)) """ then """ angle_coeff ISY1-IOY7-IAY1 170.000000000000000 123.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY7-ISY1)) """ then """ angle_coeff IAY1-IOY7-ISY1 170.000000000000000 123.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY7-IMY1)) """ then """ angle_coeff ISY1-IOY7-IMY1 170.000000000000000 123.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY7-ISY1)) """ then """ angle_coeff IMY1-IOY7-ISY1 170.000000000000000 123.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY7-IAY2)) """ then """ angle_coeff ISY1-IOY7-IAY2 170.000000000000000 127.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY7-ISY1)) """ then """ angle_coeff IAY2-IOY7-ISY1 170.000000000000000 127.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT1-IOY4-IAY1)) """ then """ angle_coeff IAYT1-IOY4-IAY1 170.000000000000000 127.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY4-IAYT1)) """ then """ angle_coeff IAY1-IOY4-IAYT1 170.000000000000000 127.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT1-IOY4-IMY1)) """ then """ angle_coeff IAYT1-IOY4-IMY1 170.000000000000000 127.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY4-IAYT1)) """ then """ angle_coeff IMY1-IOY4-IAYT1 170.000000000000000 127.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT1-IOY4-IAY2)) """ then """ angle_coeff IAYT1-IOY4-IAY2 170.000000000000000 123.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY4-IAYT1)) """ then """ angle_coeff IAY2-IOY4-IAYT1 170.000000000000000 123.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT1-IOY7-IAY1)) """ then """ angle_coeff IAYT1-IOY7-IAY1 170.000000000000000 123.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY7-IAYT1)) """ then """ angle_coeff IAY1-IOY7-IAYT1 170.000000000000000 123.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT1-IOY7-IMY1)) """ then """ angle_coeff IAYT1-IOY7-IMY1 170.000000000000000 123.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY7-IAYT1)) """ then """ angle_coeff IMY1-IOY7-IAYT1 170.000000000000000 123.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT1-IOY7-IAY2)) """ then """ angle_coeff IAYT1-IOY7-IAY2 170.000000000000000 127.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY7-IAYT1)) """ then """ angle_coeff IAY2-IOY7-IAYT1 170.000000000000000 127.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOY5-IAY1)) """ then """ angle_coeff ISY2-IOY5-IAY1 170.000000000000000 123.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY5-ISY2)) """ then """ angle_coeff IAY1-IOY5-ISY2 170.000000000000000 123.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOY5-IMY1)) """ then """ angle_coeff ISY2-IOY5-IMY1 170.000000000000000 123.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY5-ISY2)) """ then """ angle_coeff IMY1-IOY5-ISY2 170.000000000000000 123.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOY5-IAY2)) """ then """ angle_coeff ISY2-IOY5-IAY2 170.000000000000000 127.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY5-ISY2)) """ then """ angle_coeff IAY2-IOY5-ISY2 170.000000000000000 127.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOY8-IAY1)) """ then """ angle_coeff ISY2-IOY8-IAY1 170.000000000000000 127.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY8-ISY2)) """ then """ angle_coeff IAY1-IOY8-ISY2 170.000000000000000 127.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOY8-IMY1)) """ then """ angle_coeff ISY2-IOY8-IMY1 170.000000000000000 127.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY8-ISY2)) """ then """ angle_coeff IMY1-IOY8-ISY2 170.000000000000000 127.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOY8-IAY2)) """ then """ angle_coeff ISY2-IOY8-IAY2 170.000000000000000 123.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY8-ISY2)) """ then """ angle_coeff IAY2-IOY8-ISY2 170.000000000000000 123.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT2-IOY5-IAY1)) """ then """ angle_coeff IAYT2-IOY5-IAY1 170.000000000000000 123.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY5-IAYT2)) """ then """ angle_coeff IAY1-IOY5-IAYT2 170.000000000000000 123.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT2-IOY5-IMY1)) """ then """ angle_coeff IAYT2-IOY5-IMY1 170.000000000000000 123.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY5-IAYT2)) """ then """ angle_coeff IMY1-IOY5-IAYT2 170.000000000000000 123.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT2-IOY5-IAY2)) """ then """ angle_coeff IAYT2-IOY5-IAY2 170.000000000000000 127.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY5-IAYT2)) """ then """ angle_coeff IAY2-IOY5-IAYT2 170.000000000000000 127.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT2-IOY8-IAY1)) """ then """ angle_coeff IAYT2-IOY8-IAY1 170.000000000000000 127.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY8-IAYT2)) """ then """ angle_coeff IAY1-IOY8-IAYT2 170.000000000000000 127.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT2-IOY8-IMY1)) """ then """ angle_coeff IAYT2-IOY8-IMY1 170.000000000000000 127.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY8-IAYT2)) """ then """ angle_coeff IMY1-IOY8-IAYT2 170.000000000000000 127.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT2-IOY8-IAY2)) """ then """ angle_coeff IAYT2-IOY8-IAY2 170.000000000000000 123.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY8-IAYT2)) """ then """ angle_coeff IAY2-IOY8-IAYT2 170.000000000000000 123.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY4-IAY2)) """ then """ angle_coeff IAY1-IOY4-IAY2 170.000000000000000 101.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY4-IAY1)) """ then """ angle_coeff IAY2-IOY4-IAY1 170.000000000000000 101.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY5-IAY2)) """ then """ angle_coeff IAY1-IOY5-IAY2 170.000000000000000 101.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY5-IAY1)) """ then """ angle_coeff IAY2-IOY5-IAY1 170.000000000000000 101.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY6-IAY2)) """ then """ angle_coeff IAY1-IOY6-IAY2 170.000000000000000 103.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY6-IAY1)) """ then """ angle_coeff IAY2-IOY6-IAY1 170.000000000000000 103.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY7-IAY2)) """ then """ angle_coeff IAY1-IOY7-IAY2 170.000000000000000 101.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY7-IAY1)) """ then """ angle_coeff IAY2-IOY7-IAY1 170.000000000000000 101.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY8-IAY2)) """ then """ angle_coeff IAY1-IOY8-IAY2 170.000000000000000 101.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY8-IAY1)) """ then """ angle_coeff IAY2-IOY8-IAY1 170.000000000000000 101.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY9-IAY2)) """ then """ angle_coeff IAY1-IOY9-IAY2 170.000000000000000 103.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY9-IAY1)) """ then """ angle_coeff IAY2-IOY9-IAY1 170.000000000000000 103.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY4-IAY2)) """ then """ angle_coeff IMY1-IOY4-IAY2 170.000000000000000 101.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY4-IMY1)) """ then """ angle_coeff IAY2-IOY4-IMY1 170.000000000000000 101.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY5-IAY2)) """ then """ angle_coeff IMY1-IOY5-IAY2 170.000000000000000 101.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY5-IMY1)) """ then """ angle_coeff IAY2-IOY5-IMY1 170.000000000000000 101.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY6-IAY2)) """ then """ angle_coeff IMY1-IOY6-IAY2 170.000000000000000 103.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY6-IMY1)) """ then """ angle_coeff IAY2-IOY6-IMY1 170.000000000000000 103.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY7-IAY2)) """ then """ angle_coeff IMY1-IOY7-IAY2 170.000000000000000 101.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY7-IMY1)) """ then """ angle_coeff IAY2-IOY7-IMY1 170.000000000000000 101.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY8-IAY2)) """ then """ angle_coeff IMY1-IOY8-IAY2 170.000000000000000 101.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY8-IMY1)) """ then """ angle_coeff IAY2-IOY8-IMY1 170.000000000000000 101.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY9-IAY2)) """ then """ angle_coeff IMY1-IOY9-IAY2 170.000000000000000 103.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY9-IMY1)) """ then """ angle_coeff IAY2-IOY9-IMY1 170.000000000000000 103.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY1-ISY2)) """ then """ angle_coeff ISY1-IOY1-ISY2 170.000000000000000 128.800000000000011 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOY1-ISY1)) """ then """ angle_coeff ISY2-IOY1-ISY1 170.000000000000000 128.800000000000011 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY2-ISY2)) """ then """ angle_coeff ISY1-IOY2-ISY2 170.000000000000000 139.900000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOY2-ISY1)) """ then """ angle_coeff ISY2-IOY2-ISY1 170.000000000000000 139.900000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY3-ISY2)) """ then """ angle_coeff ISY1-IOY3-ISY2 170.000000000000000 128.199999999999989 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOY3-ISY1)) """ then """ angle_coeff ISY2-IOY3-ISY1 170.000000000000000 128.199999999999989 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT1-IOY1-ISY2)) """ then """ angle_coeff IAYT1-IOY1-ISY2 170.000000000000000 128.800000000000011 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOY1-IAYT1)) """ then """ angle_coeff ISY2-IOY1-IAYT1 170.000000000000000 128.800000000000011 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT1-IOY2-ISY2)) """ then """ angle_coeff IAYT1-IOY2-ISY2 170.000000000000000 139.900000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOY2-IAYT1)) """ then """ angle_coeff ISY2-IOY2-IAYT1 170.000000000000000 139.900000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT1-IOY3-ISY2)) """ then """ angle_coeff IAYT1-IOY3-ISY2 170.000000000000000 128.199999999999989 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOY3-IAYT1)) """ then """ angle_coeff ISY2-IOY3-IAYT1 170.000000000000000 128.199999999999989 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT2-IOY1-ISY1)) """ then """ angle_coeff IAYT2-IOY1-ISY1 170.000000000000000 128.800000000000011 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY1-IAYT2)) """ then """ angle_coeff ISY1-IOY1-IAYT2 170.000000000000000 128.800000000000011 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT2-IOY2-ISY1)) """ then """ angle_coeff IAYT2-IOY2-ISY1 170.000000000000000 139.900000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY2-IAYT2)) """ then """ angle_coeff ISY1-IOY2-IAYT2 170.000000000000000 139.900000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT2-IOY3-ISY1)) """ then """ angle_coeff IAYT2-IOY3-ISY1 170.000000000000000 128.199999999999989 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY3-IAYT2)) """ then """ angle_coeff ISY1-IOY3-IAYT2 170.000000000000000 128.199999999999989 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-ISY1-IOY2)) """ then """ angle_coeff IOY1-ISY1-IOY2 170.000000000000000 110.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-ISY1-IOY1)) """ then """ angle_coeff IOY2-ISY1-IOY1 170.000000000000000 110.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-ISY1-IOY3)) """ then """ angle_coeff IOY2-ISY1-IOY3 170.000000000000000 106.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-ISY1-IOY2)) """ then """ angle_coeff IOY3-ISY1-IOY2 170.000000000000000 106.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-ISY1-IOY1)) """ then """ angle_coeff IOY3-ISY1-IOY1 170.000000000000000 107.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-ISY1-IOY3)) """ then """ angle_coeff IOY1-ISY1-IOY3 170.000000000000000 107.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-ISY1-IOY4)) """ then """ angle_coeff IOY1-ISY1-IOY4 170.000000000000000 110.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-ISY1-IOY1)) """ then """ angle_coeff IOY4-ISY1-IOY1 170.000000000000000 110.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-ISY1-IOY4)) """ then """ angle_coeff IOY2-ISY1-IOY4 170.000000000000000 112.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-ISY1-IOY2)) """ then """ angle_coeff IOY4-ISY1-IOY2 170.000000000000000 112.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-ISY1-IOY4)) """ then """ angle_coeff IOY3-ISY1-IOY4 170.000000000000000 110.299999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-ISY1-IOY3)) """ then """ angle_coeff IOY4-ISY1-IOY3 170.000000000000000 110.299999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-ISY1-IOY7)) """ then """ angle_coeff IOY1-ISY1-IOY7 170.000000000000000 110.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-ISY1-IOY1)) """ then """ angle_coeff IOY7-ISY1-IOY1 170.000000000000000 110.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-ISY1-IOY7)) """ then """ angle_coeff IOY2-ISY1-IOY7 170.000000000000000 112.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-ISY1-IOY2)) """ then """ angle_coeff IOY7-ISY1-IOY2 170.000000000000000 112.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-ISY1-IOY7)) """ then """ angle_coeff IOY3-ISY1-IOY7 170.000000000000000 110.299999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-ISY1-IOY3)) """ then """ angle_coeff IOY7-ISY1-IOY3 170.000000000000000 110.299999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-IAYT1-IOY2)) """ then """ angle_coeff IOY1-IAYT1-IOY2 170.000000000000000 110.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-IAYT1-IOY1)) """ then """ angle_coeff IOY2-IAYT1-IOY1 170.000000000000000 110.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-IAYT1-IOY3)) """ then """ angle_coeff IOY2-IAYT1-IOY3 170.000000000000000 106.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-IAYT1-IOY2)) """ then """ angle_coeff IOY3-IAYT1-IOY2 170.000000000000000 106.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-IAYT1-IOY1)) """ then """ angle_coeff IOY3-IAYT1-IOY1 170.000000000000000 107.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-IAYT1-IOY3)) """ then """ angle_coeff IOY1-IAYT1-IOY3 170.000000000000000 107.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-IAYT1-IOY4)) """ then """ angle_coeff IOY1-IAYT1-IOY4 170.000000000000000 110.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-IAYT1-IOY1)) """ then """ angle_coeff IOY4-IAYT1-IOY1 170.000000000000000 110.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-IAYT1-IOY4)) """ then """ angle_coeff IOY2-IAYT1-IOY4 170.000000000000000 112.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-IAYT1-IOY2)) """ then """ angle_coeff IOY4-IAYT1-IOY2 170.000000000000000 112.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-IAYT1-IOY4)) """ then """ angle_coeff IOY3-IAYT1-IOY4 170.000000000000000 110.299999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-IAYT1-IOY3)) """ then """ angle_coeff IOY4-IAYT1-IOY3 170.000000000000000 110.299999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-IAYT1-IOY7)) """ then """ angle_coeff IOY1-IAYT1-IOY7 170.000000000000000 110.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-IAYT1-IOY1)) """ then """ angle_coeff IOY7-IAYT1-IOY1 170.000000000000000 110.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-IAYT1-IOY7)) """ then """ angle_coeff IOY2-IAYT1-IOY7 170.000000000000000 112.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-IAYT1-IOY2)) """ then """ angle_coeff IOY7-IAYT1-IOY2 170.000000000000000 112.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-IAYT1-IOY7)) """ then """ angle_coeff IOY3-IAYT1-IOY7 170.000000000000000 110.299999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-IAYT1-IOY3)) """ then """ angle_coeff IOY7-IAYT1-IOY3 170.000000000000000 110.299999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-ISY2-IOY2)) """ then """ angle_coeff IOY1-ISY2-IOY2 170.000000000000000 107.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-ISY2-IOY1)) """ then """ angle_coeff IOY2-ISY2-IOY1 170.000000000000000 107.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-ISY2-IOY3)) """ then """ angle_coeff IOY2-ISY2-IOY3 170.000000000000000 109.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-ISY2-IOY2)) """ then """ angle_coeff IOY3-ISY2-IOY2 170.000000000000000 109.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-ISY2-IOY1)) """ then """ angle_coeff IOY3-ISY2-IOY1 170.000000000000000 107.299999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-ISY2-IOY3)) """ then """ angle_coeff IOY1-ISY2-IOY3 170.000000000000000 107.299999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-ISY2-IOY5)) """ then """ angle_coeff IOY1-ISY2-IOY5 170.000000000000000 110.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-ISY2-IOY1)) """ then """ angle_coeff IOY5-ISY2-IOY1 170.000000000000000 110.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-ISY2-IOY5)) """ then """ angle_coeff IOY2-ISY2-IOY5 170.000000000000000 112.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-ISY2-IOY2)) """ then """ angle_coeff IOY5-ISY2-IOY2 170.000000000000000 112.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-ISY2-IOY5)) """ then """ angle_coeff IOY3-ISY2-IOY5 170.000000000000000 110.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-ISY2-IOY3)) """ then """ angle_coeff IOY5-ISY2-IOY3 170.000000000000000 110.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-ISY2-IOY8)) """ then """ angle_coeff IOY1-ISY2-IOY8 170.000000000000000 110.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-ISY2-IOY1)) """ then """ angle_coeff IOY8-ISY2-IOY1 170.000000000000000 110.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-ISY2-IOY8)) """ then """ angle_coeff IOY2-ISY2-IOY8 170.000000000000000 112.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-ISY2-IOY2)) """ then """ angle_coeff IOY8-ISY2-IOY2 170.000000000000000 112.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-ISY2-IOY8)) """ then """ angle_coeff IOY3-ISY2-IOY8 170.000000000000000 110.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-ISY2-IOY3)) """ then """ angle_coeff IOY8-ISY2-IOY3 170.000000000000000 110.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-IAYT2-IOY2)) """ then """ angle_coeff IOY1-IAYT2-IOY2 170.000000000000000 107.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-IAYT2-IOY1)) """ then """ angle_coeff IOY2-IAYT2-IOY1 170.000000000000000 107.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-IAYT2-IOY3)) """ then """ angle_coeff IOY2-IAYT2-IOY3 170.000000000000000 109.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-IAYT2-IOY2)) """ then """ angle_coeff IOY3-IAYT2-IOY2 170.000000000000000 109.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-IAYT2-IOY1)) """ then """ angle_coeff IOY3-IAYT2-IOY1 170.000000000000000 107.299999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-IAYT2-IOY3)) """ then """ angle_coeff IOY1-IAYT2-IOY3 170.000000000000000 107.299999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-IAYT2-IOY5)) """ then """ angle_coeff IOY1-IAYT2-IOY5 170.000000000000000 110.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-IAYT2-IOY1)) """ then """ angle_coeff IOY5-IAYT2-IOY1 170.000000000000000 110.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-IAYT2-IOY5)) """ then """ angle_coeff IOY2-IAYT2-IOY5 170.000000000000000 112.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-IAYT2-IOY2)) """ then """ angle_coeff IOY5-IAYT2-IOY2 170.000000000000000 112.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-IAYT2-IOY5)) """ then """ angle_coeff IOY3-IAYT2-IOY5 170.000000000000000 110.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-IAYT2-IOY3)) """ then """ angle_coeff IOY5-IAYT2-IOY3 170.000000000000000 110.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-IAYT2-IOY8)) """ then """ angle_coeff IOY1-IAYT2-IOY8 170.000000000000000 110.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-IAYT2-IOY1)) """ then """ angle_coeff IOY8-IAYT2-IOY1 170.000000000000000 110.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-IAYT2-IOY8)) """ then """ angle_coeff IOY2-IAYT2-IOY8 170.000000000000000 112.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-IAYT2-IOY2)) """ then """ angle_coeff IOY8-IAYT2-IOY2 170.000000000000000 112.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-IAYT2-IOY8)) """ then """ angle_coeff IOY3-IAYT2-IOY8 170.000000000000000 110.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-IAYT2-IOY3)) """ then """ angle_coeff IOY8-IAYT2-IOY3 170.000000000000000 110.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-IAY1-IOY5)) """ then """ angle_coeff IOY4-IAY1-IOY5 170.000000000000000 92.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-IAY1-IOY4)) """ then """ angle_coeff IOY5-IAY1-IOY4 170.000000000000000 92.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-IAY1-IOY6)) """ then """ angle_coeff IOY4-IAY1-IOY6 170.000000000000000 92.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY6-IAY1-IOY4)) """ then """ angle_coeff IOY6-IAY1-IOY4 170.000000000000000 92.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-IAY1-IOY7)) """ then """ angle_coeff IOY4-IAY1-IOY7 170.000000000000000 78.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-IAY1-IOY4)) """ then """ angle_coeff IOY7-IAY1-IOY4 170.000000000000000 78.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-IAY1-IOY8)) """ then """ angle_coeff IOY4-IAY1-IOY8 170.000000000000000 98.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-IAY1-IOY4)) """ then """ angle_coeff IOY8-IAY1-IOY4 170.000000000000000 98.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-IAY1-IOY9)) """ then """ angle_coeff IOY4-IAY1-IOY9 170.000000000000000 167.099999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY9-IAY1-IOY4)) """ then """ angle_coeff IOY9-IAY1-IOY4 170.000000000000000 167.099999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-IAY1-IOY6)) """ then """ angle_coeff IOY5-IAY1-IOY6 170.000000000000000 94.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY6-IAY1-IOY5)) """ then """ angle_coeff IOY6-IAY1-IOY5 170.000000000000000 94.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-IAY1-IOY7)) """ then """ angle_coeff IOY5-IAY1-IOY7 170.000000000000000 166.699999999999989 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-IAY1-IOY5)) """ then """ angle_coeff IOY7-IAY1-IOY5 170.000000000000000 166.699999999999989 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-IAY1-IOY8)) """ then """ angle_coeff IOY5-IAY1-IOY8 170.000000000000000 78.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-IAY1-IOY5)) """ then """ angle_coeff IOY8-IAY1-IOY5 170.000000000000000 78.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-IAY1-IOY9)) """ then """ angle_coeff IOY5-IAY1-IOY9 170.000000000000000 95.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY9-IAY1-IOY5)) """ then """ angle_coeff IOY9-IAY1-IOY5 170.000000000000000 95.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY6-IAY1-IOY7)) """ then """ angle_coeff IOY6-IAY1-IOY7 170.000000000000000 95.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-IAY1-IOY6)) """ then """ angle_coeff IOY7-IAY1-IOY6 170.000000000000000 95.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY6-IMY1-IOY7)) """ then """ angle_coeff IOY6-IMY1-IOY7 170.000000000000000 95.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-IMY1-IOY6)) """ then """ angle_coeff IOY7-IMY1-IOY6 170.000000000000000 95.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY6-IAY1-IOY8)) """ then """ angle_coeff IOY6-IAY1-IOY8 170.000000000000000 167.300000000000011 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-IAY1-IOY6)) """ then """ angle_coeff IOY8-IAY1-IOY6 170.000000000000000 167.300000000000011 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY6-IAY1-IOY9)) """ then """ angle_coeff IOY6-IAY1-IOY9 170.000000000000000 77.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY9-IAY1-IOY6)) """ then """ angle_coeff IOY9-IAY1-IOY6 170.000000000000000 77.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY9-IAY1-IOY9)) """ then """ angle_coeff IOY9-IAY1-IOY9 170.000000000000000 77.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-IMY1-IOY5)) """ then """ angle_coeff IOY4-IMY1-IOY5 170.000000000000000 92.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-IMY1-IOY4)) """ then """ angle_coeff IOY5-IMY1-IOY4 170.000000000000000 92.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-IMY1-IOY6)) """ then """ angle_coeff IOY4-IMY1-IOY6 170.000000000000000 92.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY6-IMY1-IOY4)) """ then """ angle_coeff IOY6-IMY1-IOY4 170.000000000000000 92.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-IMY1-IOY7)) """ then """ angle_coeff IOY4-IMY1-IOY7 170.000000000000000 78.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-IMY1-IOY4)) """ then """ angle_coeff IOY7-IMY1-IOY4 170.000000000000000 78.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-IMY1-IOY8)) """ then """ angle_coeff IOY4-IMY1-IOY8 170.000000000000000 98.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-IMY1-IOY4)) """ then """ angle_coeff IOY8-IMY1-IOY4 170.000000000000000 98.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-IMY1-IOY9)) """ then """ angle_coeff IOY4-IMY1-IOY9 170.000000000000000 167.099999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY9-IMY1-IOY4)) """ then """ angle_coeff IOY9-IMY1-IOY4 170.000000000000000 167.099999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-IMY1-IOY6)) """ then """ angle_coeff IOY5-IMY1-IOY6 170.000000000000000 94.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY6-IMY1-IOY5)) """ then """ angle_coeff IOY6-IMY1-IOY5 170.000000000000000 94.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-IMY1-IOY7)) """ then """ angle_coeff IOY5-IMY1-IOY7 170.000000000000000 166.699999999999989 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-IMY1-IOY5)) """ then """ angle_coeff IOY7-IMY1-IOY5 170.000000000000000 166.699999999999989 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-IMY1-IOY8)) """ then """ angle_coeff IOY5-IMY1-IOY8 170.000000000000000 78.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-IMY1-IOY5)) """ then """ angle_coeff IOY8-IMY1-IOY5 170.000000000000000 78.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-IMY1-IOY9)) """ then """ angle_coeff IOY5-IMY1-IOY9 170.000000000000000 95.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY9-IMY1-IOY5)) """ then """ angle_coeff IOY9-IMY1-IOY5 170.000000000000000 95.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY6-IMY1-IOY8)) """ then """ angle_coeff IOY6-IMY1-IOY8 170.000000000000000 167.300000000000011 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-IMY1-IOY6)) """ then """ angle_coeff IOY8-IMY1-IOY6 170.000000000000000 167.300000000000011 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY6-IMY1-IOY9)) """ then """ angle_coeff IOY6-IMY1-IOY9 170.000000000000000 77.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY9-IMY1-IOY6)) """ then """ angle_coeff IOY9-IMY1-IOY6 170.000000000000000 77.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY9-IMY1-IOY9)) """ then """ angle_coeff IOY9-IMY1-IOY9 170.000000000000000 77.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY9-IAY2-IOY9)) """ then """ angle_coeff IOY9-IAY2-IOY9 170.000000000000000 77.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-IAY1-IOY8)) """ then """ angle_coeff IOY7-IAY1-IOY8 170.000000000000000 92.900000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-IAY1-IOY7)) """ then """ angle_coeff IOY8-IAY1-IOY7 170.000000000000000 92.900000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-IAY1-IOY9)) """ then """ angle_coeff IOY7-IAY1-IOY9 170.000000000000000 94.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY9-IAY1-IOY7)) """ then """ angle_coeff IOY9-IAY1-IOY7 170.000000000000000 94.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-IAY1-IOY9)) """ then """ angle_coeff IOY8-IAY1-IOY9 170.000000000000000 92.900000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY9-IAY1-IOY8)) """ then """ angle_coeff IOY9-IAY1-IOY8 170.000000000000000 92.900000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-IMY1-IOY8)) """ then """ angle_coeff IOY7-IMY1-IOY8 170.000000000000000 92.900000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-IMY1-IOY7)) """ then """ angle_coeff IOY8-IMY1-IOY7 170.000000000000000 92.900000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-IMY1-IOY9)) """ then """ angle_coeff IOY7-IMY1-IOY9 170.000000000000000 94.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY9-IMY1-IOY7)) """ then """ angle_coeff IOY9-IMY1-IOY7 170.000000000000000 94.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-IMY1-IOY9)) """ then """ angle_coeff IOY8-IMY1-IOY9 170.000000000000000 92.900000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY9-IMY1-IOY8)) """ then """ angle_coeff IOY9-IMY1-IOY8 170.000000000000000 92.900000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-IAY2-IOY5)) """ then """ angle_coeff IOY4-IAY2-IOY5 170.000000000000000 92.900000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-IAY2-IOY4)) """ then """ angle_coeff IOY5-IAY2-IOY4 170.000000000000000 92.900000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-IAY2-IOY6)) """ then """ angle_coeff IOY4-IAY2-IOY6 170.000000000000000 94.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY6-IAY2-IOY4)) """ then """ angle_coeff IOY6-IAY2-IOY4 170.000000000000000 94.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-IAY2-IOY7)) """ then """ angle_coeff IOY4-IAY2-IOY7 170.000000000000000 78.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-IAY2-IOY4)) """ then """ angle_coeff IOY7-IAY2-IOY4 170.000000000000000 78.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-IAY2-IOY8)) """ then """ angle_coeff IOY4-IAY2-IOY8 170.000000000000000 166.699999999999989 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-IAY2-IOY4)) """ then """ angle_coeff IOY8-IAY2-IOY4 170.000000000000000 166.699999999999989 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-IAY2-IOY9)) """ then """ angle_coeff IOY4-IAY2-IOY9 170.000000000000000 95.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY9-IAY2-IOY4)) """ then """ angle_coeff IOY9-IAY2-IOY4 170.000000000000000 95.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-IAY2-IOY6)) """ then """ angle_coeff IOY5-IAY2-IOY6 170.000000000000000 92.900000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY6-IAY2-IOY5)) """ then """ angle_coeff IOY6-IAY2-IOY5 170.000000000000000 92.900000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-IAY2-IOY7)) """ then """ angle_coeff IOY5-IAY2-IOY7 170.000000000000000 98.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-IAY2-IOY5)) """ then """ angle_coeff IOY7-IAY2-IOY5 170.000000000000000 98.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-IAY2-IOY8)) """ then """ angle_coeff IOY5-IAY2-IOY8 170.000000000000000 78.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-IAY2-IOY5)) """ then """ angle_coeff IOY8-IAY2-IOY5 170.000000000000000 78.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-IAY2-IOY9)) """ then """ angle_coeff IOY5-IAY2-IOY9 170.000000000000000 167.300000000000011 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY9-IAY2-IOY5)) """ then """ angle_coeff IOY9-IAY2-IOY5 170.000000000000000 167.300000000000011 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY6-IAY2-IOY7)) """ then """ angle_coeff IOY6-IAY2-IOY7 170.000000000000000 167.099999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-IAY2-IOY6)) """ then """ angle_coeff IOY7-IAY2-IOY6 170.000000000000000 167.099999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY6-IAY2-IOY8)) """ then """ angle_coeff IOY6-IAY2-IOY8 170.000000000000000 95.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-IAY2-IOY6)) """ then """ angle_coeff IOY8-IAY2-IOY6 170.000000000000000 95.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY6-IAY2-IOY9)) """ then """ angle_coeff IOY6-IAY2-IOY9 170.000000000000000 77.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY9-IAY2-IOY6)) """ then """ angle_coeff IOY9-IAY2-IOY6 170.000000000000000 77.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-IAY2-IOY8)) """ then """ angle_coeff IOY7-IAY2-IOY8 170.000000000000000 92.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-IAY2-IOY7)) """ then """ angle_coeff IOY8-IAY2-IOY7 170.000000000000000 92.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-IAY2-IOY9)) """ then """ angle_coeff IOY7-IAY2-IOY9 170.000000000000000 92.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY9-IAY2-IOY7)) """ then """ angle_coeff IOY9-IAY2-IOY7 170.000000000000000 92.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-IAY2-IOY9)) """ then """ angle_coeff IOY8-IAY2-IOY9 170.000000000000000 94.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY9-IAY2-IOY8)) """ then """ angle_coeff IOY9-IAY2-IOY8 170.000000000000000 94.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY2-IAYT2)) """ then """ angle_coeff IHOK-IOY2-IAYT2 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT2-IOY2-IHOK)) """ then """ angle_coeff IAYT2-IOY2-IHOK 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY6-IAY1)) """ then """ angle_coeff IHOY-IOY6-IAY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY6-IHOY)) """ then """ angle_coeff IAY1-IOY6-IHOY 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY6-IMY1)) """ then """ angle_coeff IHOY-IOY6-IMY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY6-IHOY)) """ then """ angle_coeff IMY1-IOY6-IHOY 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY6-IAY2)) """ then """ angle_coeff IHOY-IOY6-IAY2 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY6-IHOY)) """ then """ angle_coeff IAY2-IOY6-IHOY 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY9-IAY1)) """ then """ angle_coeff IHOY-IOY9-IAY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY9-IHOY)) """ then """ angle_coeff IAY1-IOY9-IHOY 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY9-IMY1)) """ then """ angle_coeff IHOY-IOY9-IMY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY9-IHOY)) """ then """ angle_coeff IMY1-IOY9-IHOY 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY9-IAY2)) """ then """ angle_coeff IHOY-IOY9-IAY2 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY9-IHOY)) """ then """ angle_coeff IAY2-IOY9-IHOY 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY4-IAY1)) """ then """ angle_coeff IHOK-IOY4-IAY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY4-IHOK)) """ then """ angle_coeff IAY1-IOY4-IHOK 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY4-IMY1)) """ then """ angle_coeff IHOK-IOY4-IMY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY4-IHOK)) """ then """ angle_coeff IMY1-IOY4-IHOK 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY4-IAY2)) """ then """ angle_coeff IHOY-IOY4-IAY2 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY4-IHOY)) """ then """ angle_coeff IAY2-IOY4-IHOY 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY4-IAY2)) """ then """ angle_coeff IHOK-IOY4-IAY2 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY4-IHOK)) """ then """ angle_coeff IAY2-IOY4-IHOK 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY5-IAY1)) """ then """ angle_coeff IHOK-IOY5-IAY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY5-IHOK)) """ then """ angle_coeff IAY1-IOY5-IHOK 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY5-IMY1)) """ then """ angle_coeff IHOK-IOY5-IMY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY5-IHOK)) """ then """ angle_coeff IMY1-IOY5-IHOK 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY5-IAY2)) """ then """ angle_coeff IHOK-IOY5-IAY2 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY5-IHOK)) """ then """ angle_coeff IAY2-IOY5-IHOK 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY6-IAY1)) """ then """ angle_coeff IHOK-IOY6-IAY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY6-IHOK)) """ then """ angle_coeff IAY1-IOY6-IHOK 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY8-IAY1)) """ then """ angle_coeff IHOY-IOY8-IAY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY8-IHOY)) """ then """ angle_coeff IAY1-IOY8-IHOY 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY5-IAY1)) """ then """ angle_coeff IHOY-IOY5-IAY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY5-IHOY)) """ then """ angle_coeff IAY1-IOY5-IHOY 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY6-IMY1)) """ then """ angle_coeff IHOK-IOY6-IMY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY6-IHOK)) """ then """ angle_coeff IMY1-IOY6-IHOK 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY8-IMY1)) """ then """ angle_coeff IHOY-IOY8-IMY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY8-IHOY)) """ then """ angle_coeff IMY1-IOY8-IHOY 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY5-IMY1)) """ then """ angle_coeff IHOY-IOY5-IMY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY5-IHOY)) """ then """ angle_coeff IMY1-IOY5-IHOY 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY6-IAY2)) """ then """ angle_coeff IHOK-IOY6-IAY2 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY6-IHOK)) """ then """ angle_coeff IAY2-IOY6-IHOK 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY8-IAY1)) """ then """ angle_coeff IHOK-IOY8-IAY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY8-IHOK)) """ then """ angle_coeff IAY1-IOY8-IHOK 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY9-IAY1)) """ then """ angle_coeff IHOK-IOY9-IAY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY9-IHOK)) """ then """ angle_coeff IAY1-IOY9-IHOK 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY8-IMY1)) """ then """ angle_coeff IHOK-IOY8-IMY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY8-IHOK)) """ then """ angle_coeff IMY1-IOY8-IHOK 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY9-IMY1)) """ then """ angle_coeff IHOK-IOY9-IMY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY9-IHOK)) """ then """ angle_coeff IMY1-IOY9-IHOK 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY9-IAY2)) """ then """ angle_coeff IHOK-IOY9-IAY2 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY9-IHOK)) """ then """ angle_coeff IAY2-IOY9-IHOK 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY7-IAY1)) """ then """ angle_coeff IHOK-IOY7-IAY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY7-IHOK)) """ then """ angle_coeff IAY1-IOY7-IHOK 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY7-IMY1)) """ then """ angle_coeff IHOK-IOY7-IMY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY7-IHOK)) """ then """ angle_coeff IMY1-IOY7-IHOK 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY7-IAY2)) """ then """ angle_coeff IHOK-IOY7-IAY2 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY7-IHOK)) """ then """ angle_coeff IAY2-IOY7-IHOK 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY7-IHOY)) """ then """ angle_coeff IAY2-IOY7-IHOY 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY7-IAY2)) """ then """ angle_coeff IHOY-IOY7-IAY2 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY4-IHOY)) """ then """ angle_coeff IAY1-IOY4-IHOY 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY4-IAY1)) """ then """ angle_coeff IHOY-IOY4-IAY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY4-IHOY)) """ then """ angle_coeff IMY1-IOY4-IHOY 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY4-IMY1)) """ then """ angle_coeff IHOY-IOY4-IMY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY7-IAY1)) """ then """ angle_coeff IHOY-IOY7-IAY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY7-IHOY)) """ then """ angle_coeff IAY1-IOY7-IHOY 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY7-IMY1)) """ then """ angle_coeff IHOY-IOY7-IMY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY7-IHOY)) """ then """ angle_coeff IMY1-IOY7-IHOY 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOC24-ISY1)) """ then """ angle_coeff IHOY-IOC24-ISY1 50.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOC24-IHOY)) """ then """ angle_coeff ISY1-IOC24-IHOY 50.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOC24-ISY2)) """ then """ angle_coeff IHOY-IOC24-ISY2 50.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOC24-IHOY)) """ then """ angle_coeff ISY2-IOC24-IHOY 50.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOC24-IAYT1)) """ then """ angle_coeff IHOY-IOC24-IAYT1 50.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT1-IOC24-IHOY)) """ then """ angle_coeff IAYT1-IOC24-IHOY 50.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOC24-IAYT2)) """ then """ angle_coeff IHOY-IOC24-IAYT2 50.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT2-IOC24-IHOY)) """ then """ angle_coeff IAYT2-IOC24-IHOY 50.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY1-IOY1)) """ then """ angle_coeff IOC24-ISY1-IOY1 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-ISY1-IOC24)) """ then """ angle_coeff IOY1-ISY1-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY1-IOY2)) """ then """ angle_coeff IOC24-ISY1-IOY2 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-ISY1-IOC24)) """ then """ angle_coeff IOY2-ISY1-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY1-IOY3)) """ then """ angle_coeff IOC24-ISY1-IOY3 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-ISY1-IOC24)) """ then """ angle_coeff IOY3-ISY1-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY1-IOY4)) """ then """ angle_coeff IOC24-ISY1-IOY4 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-ISY1-IOC24)) """ then """ angle_coeff IOY4-ISY1-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY1-IOY7)) """ then """ angle_coeff IOC24-ISY1-IOY7 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-ISY1-IOC24)) """ then """ angle_coeff IOY7-ISY1-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY2-IOY1)) """ then """ angle_coeff IOC24-ISY2-IOY1 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-ISY2-IOC24)) """ then """ angle_coeff IOY1-ISY2-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY2-IOY2)) """ then """ angle_coeff IOC24-ISY2-IOY2 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-ISY2-IOC24)) """ then """ angle_coeff IOY2-ISY2-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY2-IOY3)) """ then """ angle_coeff IOC24-ISY2-IOY3 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-ISY2-IOC24)) """ then """ angle_coeff IOY3-ISY2-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY2-IOY5)) """ then """ angle_coeff IOC24-ISY2-IOY5 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-ISY2-IOC24)) """ then """ angle_coeff IOY5-ISY2-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY2-IOY8)) """ then """ angle_coeff IOC24-ISY2-IOY8 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-ISY2-IOC24)) """ then """ angle_coeff IOY8-ISY2-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-IAYT1-IOY1)) """ then """ angle_coeff IOC24-IAYT1-IOY1 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-IAYT1-IOC24)) """ then """ angle_coeff IOY1-IAYT1-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-IAYT1-IOY2)) """ then """ angle_coeff IOC24-IAYT1-IOY2 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-IAYT1-IOC24)) """ then """ angle_coeff IOY2-IAYT1-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-IAYT1-IOY3)) """ then """ angle_coeff IOC24-IAYT1-IOY3 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-IAYT1-IOC24)) """ then """ angle_coeff IOY3-IAYT1-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-IAYT1-IOY4)) """ then """ angle_coeff IOC24-IAYT1-IOY4 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-IAYT1-IOC24)) """ then """ angle_coeff IOY4-IAYT1-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-IAYT1-IOY7)) """ then """ angle_coeff IOC24-IAYT1-IOY7 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-IAYT1-IOC24)) """ then """ angle_coeff IOY7-IAYT1-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-IAYT2-IOY1)) """ then """ angle_coeff IOC24-IAYT2-IOY1 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-IAYT2-IOC24)) """ then """ angle_coeff IOY1-IAYT2-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-IAYT2-IOY2)) """ then """ angle_coeff IOC24-IAYT2-IOY2 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-IAYT2-IOC24)) """ then """ angle_coeff IOY2-IAYT2-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-IAYT2-IOY3)) """ then """ angle_coeff IOC24-IAYT2-IOY3 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-IAYT2-IOC24)) """ then """ angle_coeff IOY3-IAYT2-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-IAYT2-IOY5)) """ then """ angle_coeff IOC24-IAYT2-IOY5 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-IAYT2-IOC24)) """ then """ angle_coeff IOY5-IAYT2-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-IAYT2-IOY8)) """ then """ angle_coeff IOC24-IAYT2-IOY8 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-IAYT2-IOC24)) """ then """ angle_coeff IOY8-IAYT2-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY1-IOC24)) """ then """ angle_coeff IOC24-ISY1-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY2-IOC24)) """ then """ angle_coeff IOC24-ISY2-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-IAYT1-IOC24)) """ then """ angle_coeff IOC24-IAYT1-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-IAYT2-IOC24)) """ then """ angle_coeff IOC24-IAYT2-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC23-ISC4-IOC23)) """ then """ angle_coeff IOC23-ISC4-IOC23 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISC4-IOC24)) """ then """ angle_coeff IOC24-ISC4-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC23-ISC4-IOC24)) """ then """ angle_coeff IOC23-ISC4-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISC4-IOC23)) """ then """ angle_coeff IOC24-ISC4-IOC23 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISC4-IOC23-ISC4)) """ then """ angle_coeff ISC4-IOC23-ISC4 100.000000000000000 149.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISC4-IOC24-ISC4)) """ then """ angle_coeff ISC4-IOC24-ISC4 100.000000000000000 149.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISC4-IOC23-IHOY)) """ then """ angle_coeff ISC4-IOC23-IHOY 50.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOC23-ISC4)) """ then """ angle_coeff IHOY-IOC23-ISC4 50.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISC4-IOC24-IHOY)) """ then """ angle_coeff ISC4-IOC24-IHOY 50.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOC24-ISC4)) """ then """ angle_coeff IHOY-IOC24-ISC4 50.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-ISY1-IOC24)) """ then """ angle_coeff IOY5-ISY1-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY1-IOY5)) """ then """ angle_coeff IOC24-ISY1-IOY5 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY6-ISY1-IOC24)) """ then """ angle_coeff IOY6-ISY1-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY1-IOY6)) """ then """ angle_coeff IOC24-ISY1-IOY6 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-ISY1-IOC24)) """ then """ angle_coeff IOY8-ISY1-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY1-IOY8)) """ then """ angle_coeff IOC24-ISY1-IOY8 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY9-ISY1-IOC24)) """ then """ angle_coeff IOY9-ISY1-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY1-IOY9)) """ then """ angle_coeff IOC24-ISY1-IOY9 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-ISY2-IOC24)) """ then """ angle_coeff IOY4-ISY2-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY2-IOY4)) """ then """ angle_coeff IOC24-ISY2-IOY4 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY6-ISY2-IOC24)) """ then """ angle_coeff IOY6-ISY2-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY2-IOY6)) """ then """ angle_coeff IOC24-ISY2-IOY6 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-ISY2-IOC24)) """ then """ angle_coeff IOY7-ISY2-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY2-IOY7)) """ then """ angle_coeff IOC24-ISY2-IOY7 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY9-ISY2-IOC24)) """ then """ angle_coeff IOY9-ISY2-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY2-IOY9)) """ then """ angle_coeff IOC24-ISY2-IOY9 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY1-IHOY)) """ then """ angle_coeff ISY1-IOY1-IHOY 170.000000000000000 131.419999999999987 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY1-ISY1)) """ then """ angle_coeff IHOY-IOY1-ISY1 170.000000000000000 131.419999999999987 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY2-IHOY)) """ then """ angle_coeff ISY1-IOY2-IHOY 170.000000000000000 144.680000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY2-ISY1)) """ then """ angle_coeff IHOY-IOY2-ISY1 170.000000000000000 144.680000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY3-IHOY)) """ then """ angle_coeff ISY1-IOY3-IHOY 170.000000000000000 131.530000000000001 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY3-ISY1)) """ then """ angle_coeff IHOY-IOY3-ISY1 170.000000000000000 131.530000000000001 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOY1-IHOY)) """ then """ angle_coeff ISY2-IOY1-IHOY 170.000000000000000 131.419999999999987 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY1-ISY2)) """ then """ angle_coeff IHOY-IOY1-ISY2 170.000000000000000 131.419999999999987 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOY2-IHOY)) """ then """ angle_coeff ISY2-IOY2-IHOY 170.000000000000000 144.680000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY2-ISY2)) """ then """ angle_coeff IHOY-IOY2-ISY2 170.000000000000000 144.680000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOY3-IHOY)) """ then """ angle_coeff ISY2-IOY3-IHOY 170.000000000000000 131.520000000000010 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY3-ISY2)) """ then """ angle_coeff IHOY-IOY3-ISY2 170.000000000000000 131.520000000000010 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT2-IOY2-IHOY)) """ then """ angle_coeff IAYT2-IOY2-IHOY 170.000000000000000 139.860000000000014 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY2-IAYT2)) """ then """ angle_coeff IHOY-IOY2-IAYT2 170.000000000000000 139.860000000000014 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY2-IHOK)) """ then """ angle_coeff ISY1-IOY2-IHOK 170.000000000000000 151.009999999999991 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY2-ISY1)) """ then """ angle_coeff IHOK-IOY2-ISY1 170.000000000000000 151.009999999999991 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY3-IHOK)) """ then """ angle_coeff ISY1-IOY3-IHOK 170.000000000000000 138.873600000000010 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY3-ISY1)) """ then """ angle_coeff IHOK-IOY3-ISY1 170.000000000000000 138.873600000000010 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOY1-IHOK)) """ then """ angle_coeff ISY2-IOY1-IHOK 170.000000000000000 120.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY1-ISY2)) """ then """ angle_coeff IHOK-IOY1-ISY2 170.000000000000000 120.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOY3-IHOK)) """ then """ angle_coeff ISY2-IOY3-IHOK 170.000000000000000 120.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY3-ISY2)) """ then """ angle_coeff IHOK-IOY3-ISY2 170.000000000000000 120.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOY2-IHOK)) """ then """ angle_coeff ISY2-IOY2-IHOK 170.000000000000000 151.006000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY2-ISY2)) """ then """ angle_coeff IHOK-IOY2-ISY2 170.000000000000000 151.006000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY1-IHOK)) """ then """ angle_coeff ISY1-IOY1-IHOK 170.000000000000000 129.849999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY1-ISY1)) """ then """ angle_coeff IHOK-IOY1-ISY1 170.000000000000000 129.849999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC1-ISC1-IOC1)) """ then """ angle_coeff IOC1-ISC1-IOC1 160.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC3-IAC1-IOC3)) """ then """ angle_coeff IOC3-IAC1-IOC3 110.000000000000000 111.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAC1-IOC3-IAC1)) """ then """ angle_coeff IAC1-IOC3-IAC1 110.000000000000000 156.699999999999989 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC3-IAC1-IOC4)) """ then """ angle_coeff IOC3-IAC1-IOC4 110.000000000000000 105.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC4-IAC1-IOC3)) """ then """ angle_coeff IOC4-IAC1-IOC3 110.000000000000000 105.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC4-IAC1-IOC4)) """ then """ angle_coeff IOC4-IAC1-IOC4 110.000000000000000 121.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC5-IAC2-IOC6)) """ then """ angle_coeff IOC5-IAC2-IOC6 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC6-IAC2-IOC5)) """ then """ angle_coeff IOC6-IAC2-IOC5 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC5-IAC2-IOC7)) """ then """ angle_coeff IOC5-IAC2-IOC7 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC7-IAC2-IOC5)) """ then """ angle_coeff IOC7-IAC2-IOC5 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC5-IAC2-IOC8)) """ then """ angle_coeff IOC5-IAC2-IOC8 80.000000000000000 180.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC8-IAC2-IOC5)) """ then """ angle_coeff IOC8-IAC2-IOC5 80.000000000000000 180.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC5-IAC2-IOC9)) """ then """ angle_coeff IOC5-IAC2-IOC9 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC9-IAC2-IOC5)) """ then """ angle_coeff IOC9-IAC2-IOC5 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC5-IAC2-IOC10)) """ then """ angle_coeff IOC5-IAC2-IOC10 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC10-IAC2-IOC5)) """ then """ angle_coeff IOC10-IAC2-IOC5 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC6-IAC2-IOC7)) """ then """ angle_coeff IOC6-IAC2-IOC7 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC7-IAC2-IOC6)) """ then """ angle_coeff IOC7-IAC2-IOC6 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC6-IAC2-IOC8)) """ then """ angle_coeff IOC6-IAC2-IOC8 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC8-IAC2-IOC6)) """ then """ angle_coeff IOC8-IAC2-IOC6 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC6-IAC2-IOC9)) """ then """ angle_coeff IOC6-IAC2-IOC9 80.000000000000000 180.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC9-IAC2-IOC6)) """ then """ angle_coeff IOC9-IAC2-IOC6 80.000000000000000 180.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC6-IAC2-IOC10)) """ then """ angle_coeff IOC6-IAC2-IOC10 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC10-IAC2-IOC6)) """ then """ angle_coeff IOC10-IAC2-IOC6 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC7-IAC2-IOC8)) """ then """ angle_coeff IOC7-IAC2-IOC8 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC8-IAC2-IOC7)) """ then """ angle_coeff IOC8-IAC2-IOC7 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC7-IAC2-IOC9)) """ then """ angle_coeff IOC7-IAC2-IOC9 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC9-IAC2-IOC7)) """ then """ angle_coeff IOC9-IAC2-IOC7 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC7-IAC2-IOC10)) """ then """ angle_coeff IOC7-IAC2-IOC10 80.000000000000000 180.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC10-IAC2-IOC7)) """ then """ angle_coeff IOC10-IAC2-IOC7 80.000000000000000 180.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC8-IAC2-IOC9)) """ then """ angle_coeff IOC8-IAC2-IOC9 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC9-IAC2-IOC8)) """ then """ angle_coeff IOC9-IAC2-IOC8 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC8-IAC2-IOC10)) """ then """ angle_coeff IOC8-IAC2-IOC10 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC10-IAC2-IOC8)) """ then """ angle_coeff IOC10-IAC2-IOC8 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC9-IAC2-IOC10)) """ then """ angle_coeff IOC9-IAC2-IOC10 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC10-IAC2-IOC9)) """ then """ angle_coeff IOC10-IAC2-IOC9 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAC2-IOC5-IHOC)) """ then """ angle_coeff IAC2-IOC5-IHOC 40.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOC-IOC5-IAC2)) """ then """ angle_coeff IHOC-IOC5-IAC2 40.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAC2-IOC6-IHOC)) """ then """ angle_coeff IAC2-IOC6-IHOC 40.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOC-IOC6-IAC2)) """ then """ angle_coeff IHOC-IOC6-IAC2 40.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAC2-IOC7-IHOC)) """ then """ angle_coeff IAC2-IOC7-IHOC 40.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOC-IOC7-IAC2)) """ then """ angle_coeff IHOC-IOC7-IAC2 40.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAC2-IOC8-IHOC)) """ then """ angle_coeff IAC2-IOC8-IHOC 40.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOC-IOC8-IAC2)) """ then """ angle_coeff IHOC-IOC8-IAC2 40.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAC2-IOC9-IHOC)) """ then """ angle_coeff IAC2-IOC9-IHOC 40.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOC-IOC9-IAC2)) """ then """ angle_coeff IHOC-IOC9-IAC2 40.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAC2-IOC10-IHOC)) """ then """ angle_coeff IAC2-IOC10-IHOC 40.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOC-IOC10-IAC2)) """ then """ angle_coeff IHOC-IOC10-IAC2 40.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC11-IS_AN-IOC11)) """ then """ angle_coeff IOC11-IS_AN-IOC11 130.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOC-IOC4-IAC1)) """ then """ angle_coeff IHOC-IOC4-IAC1 40.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAC1-IOC4-IHOC)) """ then """ angle_coeff IAC1-IOC4-IHOC 40.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISC2-IOC12-ISC2)) """ then """ angle_coeff ISC2-IOC12-ISC2 170.000000000000000 144.000000000000000 0.000000000000000 0.000000000000000 """ 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 """ angle_coeff IOCS-ISCS-IOCS 170.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 if """ $(is_typelabel(angle,IH_SC-IO_SC-IH_SC)) """ then """ angle_coeff IH_SC-IO_SC-IH_SC 50.000000000000000 104.500000000000000 0.000000000000000 0.000000000000000 """ angle_coeff IH_SC-IO_SC-IH_SC 50.000000000000000 104.500000000000000 0.000000000000000 0.000000000000000 if """ $(is_typelabel(angle,IH1O-IO2_SC-IH1O)) """ then """ angle_coeff IH1O-IO2_SC-IH1O 46.649999999999999 104.519999999999996 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC13-ISC2-IOC14)) """ then """ angle_coeff IOC13-ISC2-IOC14 170.000000000000000 111.739999999999995 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC14-ISC2-IOC13)) """ then """ angle_coeff IOC14-ISC2-IOC13 170.000000000000000 111.739999999999995 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC12-ISC2-IOC14)) """ then """ angle_coeff IOC12-ISC2-IOC14 170.000000000000000 101.019999999999996 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC14-ISC2-IOC12)) """ then """ angle_coeff IOC14-ISC2-IOC12 170.000000000000000 101.019999999999996 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISC2-IOC14-IHOY)) """ then """ angle_coeff ISC2-IOC14-IHOY 50.000000000000000 136.150000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOC14-ISC2)) """ then """ angle_coeff IHOY-IOC14-ISC2 50.000000000000000 136.150000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC14-ISC3-IOC14)) """ then """ angle_coeff IOC14-ISC3-IOC14 170.000000000000000 110.980000000000004 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISC2-IOC12-IHOY)) """ then """ angle_coeff ISC2-IOC12-IHOY 170.000000000000000 140.104099999999988 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOC12-ISC2)) """ then """ angle_coeff IHOY-IOC12-ISC2 170.000000000000000 140.104099999999988 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISC3-IOC12-IHOY)) """ then """ angle_coeff ISC3-IOC12-IHOY 170.000000000000000 135.330000000000013 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOC12-ISC3)) """ then """ angle_coeff IHOY-IOC12-ISC3 170.000000000000000 135.330000000000013 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM1-IMO1-ISM1)) """ then """ angle_coeff ISM1-IMO1-ISM1 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM1-IMO1-ISM2)) """ then """ angle_coeff ISM1-IMO1-ISM2 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM2-IMO1-ISM1)) """ then """ angle_coeff ISM2-IMO1-ISM1 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM1-IMO1-ISM3)) """ then """ angle_coeff ISM1-IMO1-ISM3 0.000000000000000 78.379999999999995 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM3-IMO1-ISM1)) """ then """ angle_coeff ISM3-IMO1-ISM1 0.000000000000000 78.379999999999995 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM1-IMO1-ISM4)) """ then """ angle_coeff ISM1-IMO1-ISM4 0.000000000000000 134.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM4-IMO1-ISM1)) """ then """ angle_coeff ISM4-IMO1-ISM1 0.000000000000000 134.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM1-IMO2-ISM1)) """ then """ angle_coeff ISM1-IMO2-ISM1 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM1-IMO2-ISM2)) """ then """ angle_coeff ISM1-IMO2-ISM2 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM2-IMO2-ISM1)) """ then """ angle_coeff ISM2-IMO2-ISM1 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM1-IMO2-ISM3)) """ then """ angle_coeff ISM1-IMO2-ISM3 0.000000000000000 78.379999999999995 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM3-IMO2-ISM1)) """ then """ angle_coeff ISM3-IMO2-ISM1 0.000000000000000 78.379999999999995 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM1-IMO2-ISM4)) """ then """ angle_coeff ISM1-IMO2-ISM4 0.000000000000000 134.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM4-IMO2-ISM1)) """ then """ angle_coeff ISM4-IMO2-ISM1 0.000000000000000 134.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM2-IMO1-ISM2)) """ then """ angle_coeff ISM2-IMO1-ISM2 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM2-IMO1-ISM3)) """ then """ angle_coeff ISM2-IMO1-ISM3 0.000000000000000 134.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM3-IMO1-ISM2)) """ then """ angle_coeff ISM3-IMO1-ISM2 0.000000000000000 134.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM2-IMO1-ISM4)) """ then """ angle_coeff ISM2-IMO1-ISM4 0.000000000000000 78.379999999999995 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM4-IMO1-ISM2)) """ then """ angle_coeff ISM4-IMO1-ISM2 0.000000000000000 78.379999999999995 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM2-IMO2-ISM2)) """ then """ angle_coeff ISM2-IMO2-ISM2 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM2-IMO2-ISM3)) """ then """ angle_coeff ISM2-IMO2-ISM3 0.000000000000000 134.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM3-IMO2-ISM2)) """ then """ angle_coeff ISM3-IMO2-ISM2 0.000000000000000 134.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM2-IMO2-ISM4)) """ then """ angle_coeff ISM2-IMO2-ISM4 0.000000000000000 78.379999999999995 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM4-IMO2-ISM2)) """ then """ angle_coeff ISM4-IMO2-ISM2 0.000000000000000 78.379999999999995 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM3-IMO1-ISM3)) """ then """ angle_coeff ISM3-IMO1-ISM3 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM3-IMO1-ISM4)) """ then """ angle_coeff ISM3-IMO1-ISM4 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM4-IMO1-ISM3)) """ then """ angle_coeff ISM4-IMO1-ISM3 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM3-IMO2-ISM3)) """ then """ angle_coeff ISM3-IMO2-ISM3 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM3-IMO2-ISM4)) """ then """ angle_coeff ISM3-IMO2-ISM4 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM4-IMO2-ISM3)) """ then """ angle_coeff ISM4-IMO2-ISM3 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM4-IMO1-ISM4)) """ then """ angle_coeff ISM4-IMO1-ISM4 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM4-IMO2-ISM4)) """ then """ angle_coeff ISM4-IMO2-ISM4 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO1-ISM1-IMO2)) """ then """ angle_coeff IMO1-ISM1-IMO2 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO2-ISM1-IMO1)) """ then """ angle_coeff IMO2-ISM1-IMO1 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO1-ISM2-IMO2)) """ then """ angle_coeff IMO1-ISM2-IMO2 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO2-ISM2-IMO1)) """ then """ angle_coeff IMO2-ISM2-IMO1 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO1-ISM3-IMO2)) """ then """ angle_coeff IMO1-ISM3-IMO2 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO2-ISM3-IMO1)) """ then """ angle_coeff IMO2-ISM3-IMO1 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO1-ISM4-IMO2)) """ then """ angle_coeff IMO1-ISM4-IMO2 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO2-ISM4-IMO1)) """ then """ angle_coeff IMO2-ISM4-IMO1 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO1-ISM1-IMO1)) """ then """ angle_coeff IMO1-ISM1-IMO1 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO1-ISM2-IMO1)) """ then """ angle_coeff IMO1-ISM2-IMO1 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO1-ISM3-IMO1)) """ then """ angle_coeff IMO1-ISM3-IMO1 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO1-ISM4-IMO1)) """ then """ angle_coeff IMO1-ISM4-IMO1 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO2-ISM1-IMO2)) """ then """ angle_coeff IMO2-ISM1-IMO2 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO2-ISM2-IMO2)) """ then """ angle_coeff IMO2-ISM2-IMO2 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO2-ISM3-IMO2)) """ then """ angle_coeff IMO2-ISM3-IMO2 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO2-ISM4-IMO2)) """ then """ angle_coeff IMO2-ISM4-IMO2 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ICG1-ICG1-ICG1)) """ then """ angle_coeff ICG1-ICG1-ICG1 60.000000000000000 120.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ICG1-ICG1-ICGE)) """ then """ angle_coeff ICG1-ICG1-ICGE 50.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ICGE-ICG1-ICG1)) """ then """ angle_coeff ICGE-ICG1-ICG1 50.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ICGE-ICG1-ICGE)) """ then """ angle_coeff ICGE-ICG1-ICGE 50.000000000000000 180.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW1-IW1-ISW1)) """ then """ angle_coeff ISW1-IW1-ISW1 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW1-IW1-ISW2)) """ then """ angle_coeff ISW1-IW1-ISW2 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW2-IW1-ISW1)) """ then """ angle_coeff ISW2-IW1-ISW1 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW1-IW1-ISW3)) """ then """ angle_coeff ISW1-IW1-ISW3 0.000000000000000 81.591999999999999 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW3-IW1-ISW1)) """ then """ angle_coeff ISW3-IW1-ISW1 0.000000000000000 81.591999999999999 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW1-IW1-ISW4)) """ then """ angle_coeff ISW1-IW1-ISW4 1.500000000000000 135.516999999999996 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW4-IW1-ISW1)) """ then """ angle_coeff ISW4-IW1-ISW1 1.500000000000000 135.516999999999996 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW1-IW2-ISW2)) """ then """ angle_coeff ISW1-IW2-ISW2 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW2-IW2-ISW1)) """ then """ angle_coeff ISW2-IW2-ISW1 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW1-IW2-ISW3)) """ then """ angle_coeff ISW1-IW2-ISW3 1.500000000000000 81.591999999999999 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW3-IW2-ISW1)) """ then """ angle_coeff ISW3-IW2-ISW1 1.500000000000000 81.591999999999999 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW1-IW2-ISW4)) """ then """ angle_coeff ISW1-IW2-ISW4 1.500000000000000 135.516999999999996 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW4-IW2-ISW1)) """ then """ angle_coeff ISW4-IW2-ISW1 1.500000000000000 135.516999999999996 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW2-IW1-ISW3)) """ then """ angle_coeff ISW2-IW1-ISW3 1.500000000000000 135.516999999999996 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW3-IW1-ISW2)) """ then """ angle_coeff ISW3-IW1-ISW2 1.500000000000000 135.516999999999996 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW2-IW1-ISW4)) """ then """ angle_coeff ISW2-IW1-ISW4 1.500000000000000 81.591999999999999 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW4-IW1-ISW2)) """ then """ angle_coeff ISW4-IW1-ISW2 1.500000000000000 81.591999999999999 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW2-IW2-ISW2)) """ then """ angle_coeff ISW2-IW2-ISW2 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW2-IW2-ISW3)) """ then """ angle_coeff ISW2-IW2-ISW3 1.500000000000000 135.516999999999996 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW3-IW2-ISW2)) """ then """ angle_coeff ISW3-IW2-ISW2 1.500000000000000 135.516999999999996 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW2-IW2-ISW4)) """ then """ angle_coeff ISW2-IW2-ISW4 0.000000000000000 81.591999999999999 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW4-IW2-ISW2)) """ then """ angle_coeff ISW4-IW2-ISW2 0.000000000000000 81.591999999999999 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW3-IW1-ISW3)) """ then """ angle_coeff ISW3-IW1-ISW3 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW3-IW1-ISW4)) """ then """ angle_coeff ISW3-IW1-ISW4 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW4-IW1-ISW3)) """ then """ angle_coeff ISW4-IW1-ISW3 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW3-IW2-ISW4)) """ then """ angle_coeff ISW3-IW2-ISW4 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW4-IW2-ISW3)) """ then """ angle_coeff ISW4-IW2-ISW3 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW4-IW2-ISW4)) """ then """ angle_coeff ISW4-IW2-ISW4 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW1-ISW1-IW2)) """ then """ angle_coeff IW1-ISW1-IW2 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW2-ISW1-IW1)) """ then """ angle_coeff IW2-ISW1-IW1 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW1-ISW2-IW2)) """ then """ angle_coeff IW1-ISW2-IW2 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW2-ISW2-IW1)) """ then """ angle_coeff IW2-ISW2-IW1 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW1-ISW3-IW2)) """ then """ angle_coeff IW1-ISW3-IW2 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW2-ISW3-IW1)) """ then """ angle_coeff IW2-ISW3-IW1 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW1-ISW4-IW2)) """ then """ angle_coeff IW1-ISW4-IW2 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW2-ISW4-IW1)) """ then """ angle_coeff IW2-ISW4-IW1 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW1-ISW1-IW1)) """ then """ angle_coeff IW1-ISW1-IW1 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW1-ISW2-IW1)) """ then """ angle_coeff IW1-ISW2-IW1 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW1-ISW3-IW1)) """ then """ angle_coeff IW1-ISW3-IW1 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW1-ISW4-IW1)) """ then """ angle_coeff IW1-ISW4-IW1 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW2-ISW1-IW2)) """ then """ angle_coeff IW2-ISW1-IW2 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW2-ISW2-IW2)) """ then """ angle_coeff IW2-ISW2-IW2 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW2-ISW3-IW2)) """ then """ angle_coeff IW2-ISW3-IW2 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW2-ISW4-IW2)) """ then """ angle_coeff IW2-ISW4-IW2 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,OCO1-COO-OCO1)) """ then """ angle_coeff OCO1-COO-OCO1 94.153000000000006 120.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,OCO1-COO-OCO2)) """ then """ angle_coeff OCO1-COO-OCO2 85.846999999999994 0.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,OCO2-COO-OCO1)) """ then """ angle_coeff OCO2-COO-OCO1 85.846999999999994 0.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,OCO2-COO-OCO2)) """ then """ angle_coeff OCO2-COO-OCO2 94.500000000000000 120.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,COO-OCO1-COO)) """ then """ angle_coeff COO-OCO1-COO 94.500000000000000 120.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,COO-OCO2-COO)) """ then """ angle_coeff COO-OCO2-COO 94.500000000000000 120.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY7-IAY2-IOY5)) """ then """ dihedral_coeff IHOY-IOY7-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY7-IHOY)) """ then """ dihedral_coeff IOY5-IAY2-IOY7-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY7-IAY2-IOY8)) """ then """ dihedral_coeff IHOY-IOY7-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY7-IHOY)) """ then """ dihedral_coeff IOY8-IAY2-IOY7-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY7-IAY2-IOY4)) """ then """ dihedral_coeff IHOY-IOY7-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY7-IHOY)) """ then """ dihedral_coeff IOY4-IAY2-IOY7-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY7-IAY2-IOY6)) """ then """ dihedral_coeff IHOY-IOY7-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY7-IHOY)) """ then """ dihedral_coeff IOY6-IAY2-IOY7-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY7-IAY2-IOY9)) """ then """ dihedral_coeff IHOY-IOY7-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY7-IHOY)) """ then """ dihedral_coeff IOY9-IAY2-IOY7-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY4-IAY1-IOY6)) """ then """ dihedral_coeff IHOY-IOY4-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY4-IHOY)) """ then """ dihedral_coeff IOY6-IAY1-IOY4-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY4-IAY1-IOY9)) """ then """ dihedral_coeff IHOY-IOY4-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY4-IHOY)) """ then """ dihedral_coeff IOY9-IAY1-IOY4-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY4-IAY1-IOY7)) """ then """ dihedral_coeff IHOY-IOY4-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY4-IHOY)) """ then """ dihedral_coeff IOY7-IAY1-IOY4-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY4-IAY1-IOY5)) """ then """ dihedral_coeff IHOY-IOY4-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY1-IOY4-IHOY)) """ then """ dihedral_coeff IOY5-IAY1-IOY4-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY4-IAY1-IOY8)) """ then """ dihedral_coeff IHOY-IOY4-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY1-IOY4-IHOY)) """ then """ dihedral_coeff IOY8-IAY1-IOY4-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY4-IMY1-IOY6)) """ then """ dihedral_coeff IHOY-IOY4-IMY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IMY1-IOY4-IHOY)) """ then """ dihedral_coeff IOY6-IMY1-IOY4-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY4-IMY1-IOY9)) """ then """ dihedral_coeff IHOY-IOY4-IMY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IMY1-IOY4-IHOY)) """ then """ dihedral_coeff IOY9-IMY1-IOY4-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY4-IMY1-IOY7)) """ then """ dihedral_coeff IHOY-IOY4-IMY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IMY1-IOY4-IHOY)) """ then """ dihedral_coeff IOY7-IMY1-IOY4-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY4-IMY1-IOY5)) """ then """ dihedral_coeff IHOY-IOY4-IMY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IMY1-IOY4-IHOY)) """ then """ dihedral_coeff IOY5-IMY1-IOY4-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY4-IMY1-IOY8)) """ then """ dihedral_coeff IHOY-IOY4-IMY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IMY1-IOY4-IHOY)) """ then """ dihedral_coeff IOY8-IMY1-IOY4-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY7-IHOY)) """ then """ dihedral_coeff IOY6-IAY1-IOY7-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY7-IAY1-IOY6)) """ then """ dihedral_coeff IHOY-IOY7-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IMY1-IOY7-IHOY)) """ then """ dihedral_coeff IOY6-IMY1-IOY7-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY7-IMY1-IOY6)) """ then """ dihedral_coeff IHOY-IOY7-IMY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY7-IAY1-IOY4)) """ then """ dihedral_coeff IHOY-IOY7-IAY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY1-IOY7-IHOY)) """ then """ dihedral_coeff IOY4-IAY1-IOY7-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY7-IAY1-IOY5)) """ then """ dihedral_coeff IHOY-IOY7-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY1-IOY7-IHOY)) """ then """ dihedral_coeff IOY5-IAY1-IOY7-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY7-IAY1-IOY8)) """ then """ dihedral_coeff IHOY-IOY7-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY1-IOY7-IHOY)) """ then """ dihedral_coeff IOY8-IAY1-IOY7-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY7-IAY1-IOY9)) """ then """ dihedral_coeff IHOY-IOY7-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY7-IHOY)) """ then """ dihedral_coeff IOY9-IAY1-IOY7-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY7-IMY1-IOY4)) """ then """ dihedral_coeff IHOY-IOY7-IMY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IMY1-IOY7-IHOY)) """ then """ dihedral_coeff IOY4-IMY1-IOY7-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY7-IMY1-IOY5)) """ then """ dihedral_coeff IHOY-IOY7-IMY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IMY1-IOY7-IHOY)) """ then """ dihedral_coeff IOY5-IMY1-IOY7-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY7-IMY1-IOY8)) """ then """ dihedral_coeff IHOY-IOY7-IMY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IMY1-IOY7-IHOY)) """ then """ dihedral_coeff IOY8-IMY1-IOY7-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY7-IMY1-IOY9)) """ then """ dihedral_coeff IHOY-IOY7-IMY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IMY1-IOY7-IHOY)) """ then """ dihedral_coeff IOY9-IMY1-IOY7-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY4-IAY2-IOY9)) """ then """ dihedral_coeff IHOY-IOY4-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY4-IHOY)) """ then """ dihedral_coeff IOY9-IAY2-IOY4-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY4-IAY2-IOY5)) """ then """ dihedral_coeff IHOY-IOY4-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY4-IHOY)) """ then """ dihedral_coeff IOY5-IAY2-IOY4-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY4-IAY2-IOY6)) """ then """ dihedral_coeff IHOY-IOY4-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY4-IHOY)) """ then """ dihedral_coeff IOY6-IAY2-IOY4-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY4-IAY2-IOY8)) """ then """ dihedral_coeff IHOY-IOY4-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY4-IHOY)) """ then """ dihedral_coeff IOY8-IAY2-IOY4-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY4-IAY2-IOY7)) """ then """ dihedral_coeff IHOY-IOY4-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY4-IHOY)) """ then """ dihedral_coeff IOY7-IAY2-IOY4-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY1-IOY9-IHOK)) """ then """ dihedral_coeff IOY5-IAY1-IOY9-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY9-IAY1-IOY5)) """ then """ dihedral_coeff IHOK-IOY9-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY1-IOY9-IHOK)) """ then """ dihedral_coeff IOY8-IAY1-IOY9-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY9-IAY1-IOY8)) """ then """ dihedral_coeff IHOK-IOY9-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY9-IHOK)) """ then """ dihedral_coeff IOY6-IAY1-IOY9-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY9-IAY1-IOY6)) """ then """ dihedral_coeff IHOK-IOY9-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY9-IAY1-IOY4)) """ then """ dihedral_coeff IHOK-IOY9-IAY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY1-IOY9-IHOK)) """ then """ dihedral_coeff IOY4-IAY1-IOY9-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY9-IAY1-IOY7)) """ then """ dihedral_coeff IHOK-IOY9-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY9-IHOK)) """ then """ dihedral_coeff IOY7-IAY1-IOY9-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY1-IOY8-IHOK)) """ then """ dihedral_coeff IOY5-IAY1-IOY8-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY8-IAY1-IOY5)) """ then """ dihedral_coeff IHOK-IOY8-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY8-IAY1-IOY4)) """ then """ dihedral_coeff IHOK-IOY8-IAY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY1-IOY8-IHOK)) """ then """ dihedral_coeff IOY4-IAY1-IOY8-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY8-IAY1-IOY7)) """ then """ dihedral_coeff IHOK-IOY8-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY8-IHOK)) """ then """ dihedral_coeff IOY7-IAY1-IOY8-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY8-IAY1-IOY9)) """ then """ dihedral_coeff IHOK-IOY8-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY8-IHOK)) """ then """ dihedral_coeff IOY9-IAY1-IOY8-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY8-IAY1-IOY6)) """ then """ dihedral_coeff IHOK-IOY8-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY8-IHOK)) """ then """ dihedral_coeff IOY6-IAY1-IOY8-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY7-IAY2-IOY4)) """ then """ dihedral_coeff IHOK-IOY7-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY7-IHOK)) """ then """ dihedral_coeff IOY4-IAY2-IOY7-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY7-IAY2-IOY5)) """ then """ dihedral_coeff IHOK-IOY7-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY7-IHOK)) """ then """ dihedral_coeff IOY5-IAY2-IOY7-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY7-IAY2-IOY9)) """ then """ dihedral_coeff IHOK-IOY7-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY7-IHOK)) """ then """ dihedral_coeff IOY9-IAY2-IOY7-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY7-IAY2-IOY6)) """ then """ dihedral_coeff IHOK-IOY7-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY7-IHOK)) """ then """ dihedral_coeff IOY6-IAY2-IOY7-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY7-IAY2-IOY8)) """ then """ dihedral_coeff IHOK-IOY7-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY7-IHOK)) """ then """ dihedral_coeff IOY8-IAY2-IOY7-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY4-IAY2-IOY5)) """ then """ dihedral_coeff IAY1-IOY4-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY4-IAY1)) """ then """ dihedral_coeff IOY5-IAY2-IOY4-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY4-IAY2-IOY7)) """ then """ dihedral_coeff IAY1-IOY4-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY4-IAY1)) """ then """ dihedral_coeff IOY7-IAY2-IOY4-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY4-IAY2-IOY6)) """ then """ dihedral_coeff IAY1-IOY4-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY4-IAY1)) """ then """ dihedral_coeff IOY6-IAY2-IOY4-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY4-IAY2-IOY8)) """ then """ dihedral_coeff IAY1-IOY4-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY4-IAY1)) """ then """ dihedral_coeff IOY8-IAY2-IOY4-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY4-IAY2-IOY9)) """ then """ dihedral_coeff IAY1-IOY4-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY4-IAY1)) """ then """ dihedral_coeff IOY9-IAY2-IOY4-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY5-IAY2-IOY4)) """ then """ dihedral_coeff IAY1-IOY5-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY5-IAY1)) """ then """ dihedral_coeff IOY4-IAY2-IOY5-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY5-IAY2-IOY6)) """ then """ dihedral_coeff IAY1-IOY5-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY5-IAY1)) """ then """ dihedral_coeff IOY6-IAY2-IOY5-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY5-IAY2-IOY7)) """ then """ dihedral_coeff IAY1-IOY5-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY5-IAY1)) """ then """ dihedral_coeff IOY7-IAY2-IOY5-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY5-IAY2-IOY8)) """ then """ dihedral_coeff IAY1-IOY5-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY5-IAY1)) """ then """ dihedral_coeff IOY8-IAY2-IOY5-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY5-IAY2-IOY9)) """ then """ dihedral_coeff IAY1-IOY5-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY5-IAY1)) """ then """ dihedral_coeff IOY9-IAY2-IOY5-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY6-IAY2-IOY5)) """ then """ dihedral_coeff IAY1-IOY6-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY6-IAY1)) """ then """ dihedral_coeff IOY5-IAY2-IOY6-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY6-IAY2-IOY8)) """ then """ dihedral_coeff IAY1-IOY6-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY6-IAY1)) """ then """ dihedral_coeff IOY8-IAY2-IOY6-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY6-IAY2-IOY9)) """ then """ dihedral_coeff IAY1-IOY6-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY6-IAY1)) """ then """ dihedral_coeff IOY9-IAY2-IOY6-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY7-IAY2-IOY4)) """ then """ dihedral_coeff IAY1-IOY7-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY7-IAY1)) """ then """ dihedral_coeff IOY4-IAY2-IOY7-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY7-IAY2-IOY5)) """ then """ dihedral_coeff IAY1-IOY7-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY7-IAY1)) """ then """ dihedral_coeff IOY5-IAY2-IOY7-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY7-IAY2-IOY6)) """ then """ dihedral_coeff IAY1-IOY7-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY7-IAY1)) """ then """ dihedral_coeff IOY6-IAY2-IOY7-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY7-IAY2-IOY8)) """ then """ dihedral_coeff IAY1-IOY7-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY7-IAY1)) """ then """ dihedral_coeff IOY8-IAY2-IOY7-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY7-IAY2-IOY9)) """ then """ dihedral_coeff IAY1-IOY7-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY7-IAY1)) """ then """ dihedral_coeff IOY9-IAY2-IOY7-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY7-ISY1-IOY1)) """ then """ dihedral_coeff IAY1-IOY7-ISY1-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY1-IOY7-IAY1)) """ then """ dihedral_coeff IOY1-ISY1-IOY7-IAY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY7-ISY1-IOY2)) """ then """ dihedral_coeff IAY1-IOY7-ISY1-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY1-IOY7-IAY1)) """ then """ dihedral_coeff IOY2-ISY1-IOY7-IAY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY7-ISY1-IOY3)) """ then """ dihedral_coeff IAY1-IOY7-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY1-IOY7-IAY1)) """ then """ dihedral_coeff IOY3-ISY1-IOY7-IAY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY8-ISY2-IOY1)) """ then """ dihedral_coeff IAY1-IOY8-ISY2-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY2-IOY8-IAY1)) """ then """ dihedral_coeff IOY1-ISY2-IOY8-IAY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY8-ISY2-IOY3)) """ then """ dihedral_coeff IAY1-IOY8-ISY2-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY2-IOY8-IAY1)) """ then """ dihedral_coeff IOY3-ISY2-IOY8-IAY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY8-IAY2-IOY4)) """ then """ dihedral_coeff IAY1-IOY8-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY8-IAY1)) """ then """ dihedral_coeff IOY4-IAY2-IOY8-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY8-IAY2-IOY5)) """ then """ dihedral_coeff IAY1-IOY8-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY8-IAY1)) """ then """ dihedral_coeff IOY5-IAY2-IOY8-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY8-IAY2-IOY6)) """ then """ dihedral_coeff IAY1-IOY8-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY8-IAY1)) """ then """ dihedral_coeff IOY6-IAY2-IOY8-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY8-IAY2-IOY7)) """ then """ dihedral_coeff IAY1-IOY8-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY8-IAY1)) """ then """ dihedral_coeff IOY7-IAY2-IOY8-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY8-IAY2-IOY9)) """ then """ dihedral_coeff IAY1-IOY8-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY8-IAY1)) """ then """ dihedral_coeff IOY9-IAY2-IOY8-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY9-IAY2-IOY5)) """ then """ dihedral_coeff IAY1-IOY9-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY9-IAY1)) """ then """ dihedral_coeff IOY5-IAY2-IOY9-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY9-IAY2-IOY6)) """ then """ dihedral_coeff IAY1-IOY9-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY9-IAY1)) """ then """ dihedral_coeff IOY6-IAY2-IOY9-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY9-IAY2-IOY8)) """ then """ dihedral_coeff IAY1-IOY9-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY9-IAY1)) """ then """ dihedral_coeff IOY8-IAY2-IOY9-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IMY1-IOY7-ISY1)) """ then """ dihedral_coeff IOY4-IMY1-IOY7-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY7-IMY1-IOY4)) """ then """ dihedral_coeff ISY1-IOY7-IMY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY4-IMY1)) """ then """ dihedral_coeff IOY9-IAY2-IOY4-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY4-IAY2-IOY9)) """ then """ dihedral_coeff IMY1-IOY4-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY4-IAY2-IOY7)) """ then """ dihedral_coeff IMY1-IOY4-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY4-IMY1)) """ then """ dihedral_coeff IOY7-IAY2-IOY4-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IMY1-IOY7-ISY1)) """ then """ dihedral_coeff IOY9-IMY1-IOY7-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY7-IMY1-IOY9)) """ then """ dihedral_coeff ISY1-IOY7-IMY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY2-IOY5-IMY1)) """ then """ dihedral_coeff IOC24-ISY2-IOY5-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY5-ISY2-IOC24)) """ then """ dihedral_coeff IMY1-IOY5-ISY2-IOC24 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY7-ISY1-IOC24)) """ then """ dihedral_coeff IMY1-IOY7-ISY1-IOC24 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY1-IOY7-IMY1)) """ then """ dihedral_coeff IOC24-ISY1-IOY7-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IMY1-IOY7-ISY1)) """ then """ dihedral_coeff IOY6-IMY1-IOY7-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY7-IMY1-IOY6)) """ then """ dihedral_coeff ISY1-IOY7-IMY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY4-IMY1)) """ then """ dihedral_coeff IOY8-IAY2-IOY4-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY4-IAY2-IOY8)) """ then """ dihedral_coeff IMY1-IOY4-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY8-ISY2-IOC24)) """ then """ dihedral_coeff IMY1-IOY8-ISY2-IOC24 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY2-IOY8-IMY1)) """ then """ dihedral_coeff IOC24-ISY2-IOY8-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY8-ISY2-IOY3)) """ then """ dihedral_coeff IMY1-IOY8-ISY2-IOY3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY2-IOY8-IMY1)) """ then """ dihedral_coeff IOY3-ISY2-IOY8-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY8-ISY2-IOY2)) """ then """ dihedral_coeff IMY1-IOY8-ISY2-IOY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY2-IOY8-IMY1)) """ then """ dihedral_coeff IOY2-ISY2-IOY8-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IMY1-IOY5-IAY2)) """ then """ dihedral_coeff IOY6-IMY1-IOY5-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY5-IMY1-IOY6)) """ then """ dihedral_coeff IAY2-IOY5-IMY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IMY1-IOY8-IAY2)) """ then """ dihedral_coeff IOY6-IMY1-IOY8-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY8-IMY1-IOY6)) """ then """ dihedral_coeff IAY2-IOY8-IMY1-IOY6 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IMY1-IOY9-IHOY)) """ then """ dihedral_coeff IOY6-IMY1-IOY9-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY9-IMY1-IOY6)) """ then """ dihedral_coeff IHOY-IOY9-IMY1-IOY6 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY6-IMY1-IOY7)) """ then """ dihedral_coeff IHOY-IOY6-IMY1-IOY7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IMY1-IOY6-IHOY)) """ then """ dihedral_coeff IOY7-IMY1-IOY6-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY6-IMY1-IOY4)) """ then """ dihedral_coeff IHOY-IOY6-IMY1-IOY4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IMY1-IOY6-IHOY)) """ then """ dihedral_coeff IOY4-IMY1-IOY6-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY6-IMY1-IOY5)) """ then """ dihedral_coeff IHOY-IOY6-IMY1-IOY5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IMY1-IOY6-IHOY)) """ then """ dihedral_coeff IOY5-IMY1-IOY6-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY6-IMY1-IOY8)) """ then """ dihedral_coeff IHOY-IOY6-IMY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IMY1-IOY6-IHOY)) """ then """ dihedral_coeff IOY8-IMY1-IOY6-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY6-IMY1-IOY9)) """ then """ dihedral_coeff IHOY-IOY6-IMY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IMY1-IOY6-IHOY)) """ then """ dihedral_coeff IOY9-IMY1-IOY6-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IMY1-IOY5-IAY2)) """ then """ dihedral_coeff IOY7-IMY1-IOY5-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY5-IMY1-IOY7)) """ then """ dihedral_coeff IAY2-IOY5-IMY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IMY1-IOY8-IAY2)) """ then """ dihedral_coeff IOY7-IMY1-IOY8-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY8-IMY1-IOY7)) """ then """ dihedral_coeff IAY2-IOY8-IMY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IMY1-IOY9-IHOY)) """ then """ dihedral_coeff IOY7-IMY1-IOY9-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY9-IMY1-IOY7)) """ then """ dihedral_coeff IHOY-IOY9-IMY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY5-IMY1-IOY4)) """ then """ dihedral_coeff IAY2-IOY5-IMY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IMY1-IOY5-IAY2)) """ then """ dihedral_coeff IOY4-IMY1-IOY5-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY5-IMY1-IOY8)) """ then """ dihedral_coeff IAY2-IOY5-IMY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IMY1-IOY5-IAY2)) """ then """ dihedral_coeff IOY8-IMY1-IOY5-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY5-IMY1-IOY9)) """ then """ dihedral_coeff IAY2-IOY5-IMY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IMY1-IOY5-IAY2)) """ then """ dihedral_coeff IOY9-IMY1-IOY5-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY8-IMY1-IOY4)) """ then """ dihedral_coeff IAY2-IOY8-IMY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IMY1-IOY8-IAY2)) """ then """ dihedral_coeff IOY4-IMY1-IOY8-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY8-IMY1-IOY5)) """ then """ dihedral_coeff IAY2-IOY8-IMY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IMY1-IOY8-IAY2)) """ then """ dihedral_coeff IOY5-IMY1-IOY8-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY8-IMY1-IOY9)) """ then """ dihedral_coeff IAY2-IOY8-IMY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IMY1-IOY8-IAY2)) """ then """ dihedral_coeff IOY9-IMY1-IOY8-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IMY1-IOY9-IHOY)) """ then """ dihedral_coeff IOY4-IMY1-IOY9-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY9-IMY1-IOY4)) """ then """ dihedral_coeff IHOY-IOY9-IMY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IMY1-IOY9-IHOY)) """ then """ dihedral_coeff IOY5-IMY1-IOY9-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY9-IMY1-IOY5)) """ then """ dihedral_coeff IHOY-IOY9-IMY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IMY1-IOY9-IHOY)) """ then """ dihedral_coeff IOY8-IMY1-IOY9-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY9-IMY1-IOY8)) """ then """ dihedral_coeff IHOY-IOY9-IMY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY4-IMY1)) """ then """ dihedral_coeff IOY5-IAY2-IOY4-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY4-IAY2-IOY5)) """ then """ dihedral_coeff IMY1-IOY4-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY4-IMY1)) """ then """ dihedral_coeff IOY6-IAY2-IOY4-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY4-IAY2-IOY6)) """ then """ dihedral_coeff IMY1-IOY4-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY1-IOY4-IMY1)) """ then """ dihedral_coeff IOY1-ISY1-IOY4-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY4-ISY1-IOY1)) """ then """ dihedral_coeff IMY1-IOY4-ISY1-IOY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY2-IOY5-IMY1)) """ then """ dihedral_coeff IOY3-ISY2-IOY5-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY5-ISY2-IOY3)) """ then """ dihedral_coeff IMY1-IOY5-ISY2-IOY3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY2-IOY5-IMY1)) """ then """ dihedral_coeff IOY1-ISY2-IOY5-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY5-ISY2-IOY1)) """ then """ dihedral_coeff IMY1-IOY5-ISY2-IOY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY6-IAY2-IOY5)) """ then """ dihedral_coeff IMY1-IOY6-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY6-IMY1)) """ then """ dihedral_coeff IOY5-IAY2-IOY6-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY6-IAY2-IOY8)) """ then """ dihedral_coeff IMY1-IOY6-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY6-IMY1)) """ then """ dihedral_coeff IOY8-IAY2-IOY6-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY6-IAY2-IOY4)) """ then """ dihedral_coeff IMY1-IOY6-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY6-IMY1)) """ then """ dihedral_coeff IOY4-IAY2-IOY6-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY6-IAY2-IOY9)) """ then """ dihedral_coeff IMY1-IOY6-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY6-IMY1)) """ then """ dihedral_coeff IOY9-IAY2-IOY6-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY6-IAY2-IOY7)) """ then """ dihedral_coeff IMY1-IOY6-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY6-IMY1)) """ then """ dihedral_coeff IOY7-IAY2-IOY6-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY9-IAY2-IOY5)) """ then """ dihedral_coeff IMY1-IOY9-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY9-IMY1)) """ then """ dihedral_coeff IOY5-IAY2-IOY9-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY9-IAY2-IOY8)) """ then """ dihedral_coeff IMY1-IOY9-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY9-IMY1)) """ then """ dihedral_coeff IOY8-IAY2-IOY9-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY9-IAY2-IOY4)) """ then """ dihedral_coeff IMY1-IOY9-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY9-IMY1)) """ then """ dihedral_coeff IOY4-IAY2-IOY9-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY9-IAY2-IOY6)) """ then """ dihedral_coeff IMY1-IOY9-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY9-IMY1)) """ then """ dihedral_coeff IOY6-IAY2-IOY9-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY9-IAY2-IOY7)) """ then """ dihedral_coeff IMY1-IOY9-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY9-IMY1)) """ then """ dihedral_coeff IOY7-IAY2-IOY9-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY7-ISY1-IOY2)) """ then """ dihedral_coeff IMY1-IOY7-ISY1-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY1-IOY7-IMY1)) """ then """ dihedral_coeff IOY2-ISY1-IOY7-IMY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY7-ISY1-IOY1)) """ then """ dihedral_coeff IMY1-IOY7-ISY1-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY1-IOY7-IMY1)) """ then """ dihedral_coeff IOY1-ISY1-IOY7-IMY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY7-ISY1-IOY3)) """ then """ dihedral_coeff IMY1-IOY7-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY1-IOY7-IMY1)) """ then """ dihedral_coeff IOY3-ISY1-IOY7-IMY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY7-IAY2-IOY5)) """ then """ dihedral_coeff IMY1-IOY7-IAY2-IOY5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY7-IMY1)) """ then """ dihedral_coeff IOY5-IAY2-IOY7-IMY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY7-IAY2-IOY8)) """ then """ dihedral_coeff IMY1-IOY7-IAY2-IOY8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY7-IMY1)) """ then """ dihedral_coeff IOY8-IAY2-IOY7-IMY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY7-IAY2-IOY4)) """ then """ dihedral_coeff IMY1-IOY7-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY7-IMY1)) """ then """ dihedral_coeff IOY4-IAY2-IOY7-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY7-IAY2-IOY6)) """ then """ dihedral_coeff IMY1-IOY7-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY7-IMY1)) """ then """ dihedral_coeff IOY6-IAY2-IOY7-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY7-IAY2-IOY9)) """ then """ dihedral_coeff IMY1-IOY7-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY7-IMY1)) """ then """ dihedral_coeff IOY9-IAY2-IOY7-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY8-IAY2-IOY6)) """ then """ dihedral_coeff IMY1-IOY8-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY8-IMY1)) """ then """ dihedral_coeff IOY6-IAY2-IOY8-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY8-IAY2-IOY7)) """ then """ dihedral_coeff IMY1-IOY8-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY8-IMY1)) """ then """ dihedral_coeff IOY7-IAY2-IOY8-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY8-IAY2-IOY9)) """ then """ dihedral_coeff IMY1-IOY8-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY8-IMY1)) """ then """ dihedral_coeff IOY9-IAY2-IOY8-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY8-ISY2-IOY1)) """ then """ dihedral_coeff IMY1-IOY8-ISY2-IOY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY2-IOY8-IMY1)) """ then """ dihedral_coeff IOY1-ISY2-IOY8-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY5-ISY2-IOY2)) """ then """ dihedral_coeff IMY1-IOY5-ISY2-IOY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY2-IOY5-IMY1)) """ then """ dihedral_coeff IOY2-ISY2-IOY5-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY5-IAY2-IOY8)) """ then """ dihedral_coeff IMY1-IOY5-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY5-IMY1)) """ then """ dihedral_coeff IOY8-IAY2-IOY5-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY5-IAY2-IOY4)) """ then """ dihedral_coeff IMY1-IOY5-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY5-IMY1)) """ then """ dihedral_coeff IOY4-IAY2-IOY5-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY5-IAY2-IOY6)) """ then """ dihedral_coeff IMY1-IOY5-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY5-IMY1)) """ then """ dihedral_coeff IOY6-IAY2-IOY5-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY5-IAY2-IOY9)) """ then """ dihedral_coeff IMY1-IOY5-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY5-IMY1)) """ then """ dihedral_coeff IOY9-IAY2-IOY5-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY5-IAY2-IOY7)) """ then """ dihedral_coeff IMY1-IOY5-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY5-IMY1)) """ then """ dihedral_coeff IOY7-IAY2-IOY5-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY8-IAY2-IOY5)) """ then """ dihedral_coeff IMY1-IOY8-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY8-IMY1)) """ then """ dihedral_coeff IOY5-IAY2-IOY8-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY8-IAY2-IOY4)) """ then """ dihedral_coeff IMY1-IOY8-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY8-IMY1)) """ then """ dihedral_coeff IOY4-IAY2-IOY8-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY4-IMY1-IOY6)) """ then """ dihedral_coeff IAY2-IOY4-IMY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IMY1-IOY4-IAY2)) """ then """ dihedral_coeff IOY6-IMY1-IOY4-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY4-IMY1-IOY9)) """ then """ dihedral_coeff IAY2-IOY4-IMY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IMY1-IOY4-IAY2)) """ then """ dihedral_coeff IOY9-IMY1-IOY4-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY4-IMY1-IOY7)) """ then """ dihedral_coeff IAY2-IOY4-IMY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IMY1-IOY4-IAY2)) """ then """ dihedral_coeff IOY7-IMY1-IOY4-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY4-IMY1-IOY5)) """ then """ dihedral_coeff IAY2-IOY4-IMY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IMY1-IOY4-IAY2)) """ then """ dihedral_coeff IOY5-IMY1-IOY4-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY4-IMY1-IOY8)) """ then """ dihedral_coeff IAY2-IOY4-IMY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IMY1-IOY4-IAY2)) """ then """ dihedral_coeff IOY8-IMY1-IOY4-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY7-IMY1-IOY4)) """ then """ dihedral_coeff IAY2-IOY7-IMY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IMY1-IOY7-IAY2)) """ then """ dihedral_coeff IOY4-IMY1-IOY7-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY7-IMY1-IOY6)) """ then """ dihedral_coeff IAY2-IOY7-IMY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IMY1-IOY7-IAY2)) """ then """ dihedral_coeff IOY6-IMY1-IOY7-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY7-IMY1-IOY9)) """ then """ dihedral_coeff IAY2-IOY7-IMY1-IOY9 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IMY1-IOY7-IAY2)) """ then """ dihedral_coeff IOY9-IMY1-IOY7-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY7-IMY1-IOY5)) """ then """ dihedral_coeff IAY2-IOY7-IMY1-IOY5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IMY1-IOY7-IAY2)) """ then """ dihedral_coeff IOY5-IMY1-IOY7-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY7-IMY1-IOY8)) """ then """ dihedral_coeff IAY2-IOY7-IMY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IMY1-IOY7-IAY2)) """ then """ dihedral_coeff IOY8-IMY1-IOY7-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY4-IAY1-IOY7)) """ then """ dihedral_coeff IAY2-IOY4-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY4-IAY2)) """ then """ dihedral_coeff IOY7-IAY1-IOY4-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY5-IAY1-IOY8)) """ then """ dihedral_coeff IAY2-IOY5-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY1-IOY5-IAY2)) """ then """ dihedral_coeff IOY8-IAY1-IOY5-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY6-IAY1-IOY4)) """ then """ dihedral_coeff IAY2-IOY6-IAY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY1-IOY6-IAY2)) """ then """ dihedral_coeff IOY4-IAY1-IOY6-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY6-IAY1-IOY5)) """ then """ dihedral_coeff IAY2-IOY6-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY1-IOY6-IAY2)) """ then """ dihedral_coeff IOY5-IAY1-IOY6-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY6-IAY1-IOY7)) """ then """ dihedral_coeff IAY2-IOY6-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY6-IAY2)) """ then """ dihedral_coeff IOY7-IAY1-IOY6-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY6-IAY1-IOY8)) """ then """ dihedral_coeff IAY2-IOY6-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY1-IOY6-IAY2)) """ then """ dihedral_coeff IOY8-IAY1-IOY6-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY6-IAY1-IOY9)) """ then """ dihedral_coeff IAY2-IOY6-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY6-IAY2)) """ then """ dihedral_coeff IOY9-IAY1-IOY6-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY7-ISY1-IOY2)) """ then """ dihedral_coeff IAY2-IOY7-ISY1-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY1-IOY7-IAY2)) """ then """ dihedral_coeff IOY2-ISY1-IOY7-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY7-ISY1-IOY3)) """ then """ dihedral_coeff IAY2-IOY7-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY1-IOY7-IAY2)) """ then """ dihedral_coeff IOY3-ISY1-IOY7-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY7-IAY1-IOY4)) """ then """ dihedral_coeff IAY2-IOY7-IAY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY1-IOY7-IAY2)) """ then """ dihedral_coeff IOY4-IAY1-IOY7-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY8-ISY2-IOY1)) """ then """ dihedral_coeff IAY2-IOY8-ISY2-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY2-IOY8-IAY2)) """ then """ dihedral_coeff IOY1-ISY2-IOY8-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY8-ISY2-IOY2)) """ then """ dihedral_coeff IAY2-IOY8-ISY2-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY2-IOY8-IAY2)) """ then """ dihedral_coeff IOY2-ISY2-IOY8-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY8-ISY2-IOY3)) """ then """ dihedral_coeff IAY2-IOY8-ISY2-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY2-IOY8-IAY2)) """ then """ dihedral_coeff IOY3-ISY2-IOY8-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY8-IAY1-IOY5)) """ then """ dihedral_coeff IAY2-IOY8-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY1-IOY8-IAY2)) """ then """ dihedral_coeff IOY5-IAY1-IOY8-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY9-IAY1-IOY4)) """ then """ dihedral_coeff IAY2-IOY9-IAY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY1-IOY9-IAY2)) """ then """ dihedral_coeff IOY4-IAY1-IOY9-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY9-IAY1-IOY5)) """ then """ dihedral_coeff IAY2-IOY9-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY1-IOY9-IAY2)) """ then """ dihedral_coeff IOY5-IAY1-IOY9-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY9-IAY1-IOY6)) """ then """ dihedral_coeff IAY2-IOY9-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY9-IAY2)) """ then """ dihedral_coeff IOY6-IAY1-IOY9-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY9-IAY1-IOY7)) """ then """ dihedral_coeff IAY2-IOY9-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY9-IAY2)) """ then """ dihedral_coeff IOY7-IAY1-IOY9-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY9-IAY1-IOY8)) """ then """ dihedral_coeff IAY2-IOY9-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY1-IOY9-IAY2)) """ then """ dihedral_coeff IOY8-IAY1-IOY9-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY6-IMY1-IOY7)) """ then """ dihedral_coeff IAY2-IOY6-IMY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IMY1-IOY6-IAY2)) """ then """ dihedral_coeff IOY7-IMY1-IOY6-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY6-IMY1-IOY4)) """ then """ dihedral_coeff IAY2-IOY6-IMY1-IOY4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IMY1-IOY6-IAY2)) """ then """ dihedral_coeff IOY4-IMY1-IOY6-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY6-IMY1-IOY5)) """ then """ dihedral_coeff IAY2-IOY6-IMY1-IOY5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IMY1-IOY6-IAY2)) """ then """ dihedral_coeff IOY5-IMY1-IOY6-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY6-IMY1-IOY8)) """ then """ dihedral_coeff IAY2-IOY6-IMY1-IOY8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IMY1-IOY6-IAY2)) """ then """ dihedral_coeff IOY8-IMY1-IOY6-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY6-IMY1-IOY9)) """ then """ dihedral_coeff IAY2-IOY6-IMY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IMY1-IOY6-IAY2)) """ then """ dihedral_coeff IOY9-IMY1-IOY6-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY9-IMY1-IOY6)) """ then """ dihedral_coeff IAY2-IOY9-IMY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IMY1-IOY9-IAY2)) """ then """ dihedral_coeff IOY6-IMY1-IOY9-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY9-IMY1-IOY7)) """ then """ dihedral_coeff IAY2-IOY9-IMY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IMY1-IOY9-IAY2)) """ then """ dihedral_coeff IOY7-IMY1-IOY9-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY9-IMY1-IOY4)) """ then """ dihedral_coeff IAY2-IOY9-IMY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IMY1-IOY9-IAY2)) """ then """ dihedral_coeff IOY4-IMY1-IOY9-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY9-IMY1-IOY5)) """ then """ dihedral_coeff IAY2-IOY9-IMY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IMY1-IOY9-IAY2)) """ then """ dihedral_coeff IOY5-IMY1-IOY9-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY9-IMY1-IOY8)) """ then """ dihedral_coeff IAY2-IOY9-IMY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IMY1-IOY9-IAY2)) """ then """ dihedral_coeff IOY8-IMY1-IOY9-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY1-ISY2-IOY3)) """ then """ dihedral_coeff ISY1-IOY1-ISY2-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY2-IOY1-ISY1)) """ then """ dihedral_coeff IOY3-ISY2-IOY1-ISY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY1-ISY2-IOY8)) """ then """ dihedral_coeff ISY1-IOY1-ISY2-IOY8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-ISY2-IOY1-ISY1)) """ then """ dihedral_coeff IOY8-ISY2-IOY1-ISY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY2-ISY2-IOY1)) """ then """ dihedral_coeff ISY1-IOY2-ISY2-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY2-IOY2-ISY1)) """ then """ dihedral_coeff IOY1-ISY2-IOY2-ISY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY2-ISY2-IOY3)) """ then """ dihedral_coeff ISY1-IOY2-ISY2-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY2-IOY2-ISY1)) """ then """ dihedral_coeff IOY3-ISY2-IOY2-ISY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY2-ISY2-IOY8)) """ then """ dihedral_coeff ISY1-IOY2-ISY2-IOY8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-ISY2-IOY2-ISY1)) """ then """ dihedral_coeff IOY8-ISY2-IOY2-ISY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY3-ISY2-IOY1)) """ then """ dihedral_coeff ISY1-IOY3-ISY2-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY2-IOY3-ISY1)) """ then """ dihedral_coeff IOY1-ISY2-IOY3-ISY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY3-ISY2-IOY8)) """ then """ dihedral_coeff ISY1-IOY3-ISY2-IOY8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-ISY2-IOY3-ISY1)) """ then """ dihedral_coeff IOY8-ISY2-IOY3-ISY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY7-IAY1-IOY5)) """ then """ dihedral_coeff ISY1-IOY7-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY1-IOY7-ISY1)) """ then """ dihedral_coeff IOY5-IAY1-IOY7-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY7-IAY1-IOY8)) """ then """ dihedral_coeff ISY1-IOY7-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY1-IOY7-ISY1)) """ then """ dihedral_coeff IOY8-IAY1-IOY7-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY7-IMY1-IOY5)) """ then """ dihedral_coeff ISY1-IOY7-IMY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IMY1-IOY7-ISY1)) """ then """ dihedral_coeff IOY5-IMY1-IOY7-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY7-IMY1-IOY8)) """ then """ dihedral_coeff ISY1-IOY7-IMY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IMY1-IOY7-ISY1)) """ then """ dihedral_coeff IOY8-IMY1-IOY7-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY7-IAY2-IOY8)) """ then """ dihedral_coeff ISY1-IOY7-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY7-ISY1)) """ then """ dihedral_coeff IOY8-IAY2-IOY7-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY4-IMY1-IOY6)) """ then """ dihedral_coeff ISY1-IOY4-IMY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IMY1-IOY4-ISY1)) """ then """ dihedral_coeff IOY6-IMY1-IOY4-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY4-IMY1-IOY7)) """ then """ dihedral_coeff ISY1-IOY4-IMY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IMY1-IOY4-ISY1)) """ then """ dihedral_coeff IOY7-IMY1-IOY4-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY4-IMY1-IOY5)) """ then """ dihedral_coeff ISY1-IOY4-IMY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IMY1-IOY4-ISY1)) """ then """ dihedral_coeff IOY5-IMY1-IOY4-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY4-IMY1-IOY8)) """ then """ dihedral_coeff ISY1-IOY4-IMY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IMY1-IOY4-ISY1)) """ then """ dihedral_coeff IOY8-IMY1-IOY4-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY4-IMY1-IOY9)) """ then """ dihedral_coeff ISY1-IOY4-IMY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IMY1-IOY4-ISY1)) """ then """ dihedral_coeff IOY9-IMY1-IOY4-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY2-ISY1-IOY7)) """ then """ dihedral_coeff ISY2-IOY2-ISY1-IOY7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-ISY1-IOY2-ISY2)) """ then """ dihedral_coeff IOY7-ISY1-IOY2-ISY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY2-ISY1-IOY1)) """ then """ dihedral_coeff ISY2-IOY2-ISY1-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY1-IOY2-ISY2)) """ then """ dihedral_coeff IOY1-ISY1-IOY2-ISY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY3-ISY1-IOY2)) """ then """ dihedral_coeff ISY2-IOY3-ISY1-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY1-IOY3-ISY2)) """ then """ dihedral_coeff IOY2-ISY1-IOY3-ISY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY3-ISY1-IOY7)) """ then """ dihedral_coeff ISY2-IOY3-ISY1-IOY7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-ISY1-IOY3-ISY2)) """ then """ dihedral_coeff IOY7-ISY1-IOY3-ISY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY8-IAY2-IOY7)) """ then """ dihedral_coeff ISY2-IOY8-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY8-ISY2)) """ then """ dihedral_coeff IOY7-IAY2-IOY8-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY5-IMY1-IOY7)) """ then """ dihedral_coeff ISY2-IOY5-IMY1-IOY7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IMY1-IOY5-ISY2)) """ then """ dihedral_coeff IOY7-IMY1-IOY5-ISY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY5-IMY1-IOY4)) """ then """ dihedral_coeff ISY2-IOY5-IMY1-IOY4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IMY1-IOY5-ISY2)) """ then """ dihedral_coeff IOY4-IMY1-IOY5-ISY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY5-IMY1-IOY8)) """ then """ dihedral_coeff ISY2-IOY5-IMY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IMY1-IOY5-ISY2)) """ then """ dihedral_coeff IOY8-IMY1-IOY5-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY1-IOY1-ISY2)) """ then """ dihedral_coeff IOY2-ISY1-IOY1-ISY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY1-ISY1-IOY2)) """ then """ dihedral_coeff ISY2-IOY1-ISY1-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY1-IOY5-IAY2)) """ then """ dihedral_coeff IOY4-IAY1-IOY5-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY5-IAY1-IOY4)) """ then """ dihedral_coeff IAY2-IOY5-IAY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY1-IOY5-IHOK)) """ then """ dihedral_coeff IOY4-IAY1-IOY5-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY5-IAY1-IOY4)) """ then """ dihedral_coeff IHOK-IOY5-IAY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY1-IOY6-IHOK)) """ then """ dihedral_coeff IOY4-IAY1-IOY6-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY6-IAY1-IOY4)) """ then """ dihedral_coeff IHOK-IOY6-IAY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY1-IOY7-ISY1)) """ then """ dihedral_coeff IOY4-IAY1-IOY7-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY7-IAY1-IOY4)) """ then """ dihedral_coeff ISY1-IOY7-IAY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY1-IOY8-IAY2)) """ then """ dihedral_coeff IOY4-IAY1-IOY8-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY8-IAY1-IOY4)) """ then """ dihedral_coeff IAY2-IOY8-IAY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY1-IOY8-ISY2)) """ then """ dihedral_coeff IOY4-IAY1-IOY8-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY8-IAY1-IOY4)) """ then """ dihedral_coeff ISY2-IOY8-IAY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IMY1-IOY8-ISY2)) """ then """ dihedral_coeff IOY4-IMY1-IOY8-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY8-IMY1-IOY4)) """ then """ dihedral_coeff ISY2-IOY8-IMY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY1-IOY9-IHOY)) """ then """ dihedral_coeff IOY4-IAY1-IOY9-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY9-IAY1-IOY4)) """ then """ dihedral_coeff IHOY-IOY9-IAY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY5-IHOK)) """ then """ dihedral_coeff IOY4-IAY2-IOY5-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY5-IAY2-IOY4)) """ then """ dihedral_coeff IHOK-IOY5-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY6-IHOK)) """ then """ dihedral_coeff IOY4-IAY2-IOY6-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY6-IAY2-IOY4)) """ then """ dihedral_coeff IHOK-IOY6-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY7-ISY1)) """ then """ dihedral_coeff IOY4-IAY2-IOY7-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY7-IAY2-IOY4)) """ then """ dihedral_coeff ISY1-IOY7-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY8-ISY2)) """ then """ dihedral_coeff IOY4-IAY2-IOY8-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY8-IAY2-IOY4)) """ then """ dihedral_coeff ISY2-IOY8-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY9-IHOY)) """ then """ dihedral_coeff IOY4-IAY2-IOY9-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY9-IAY2-IOY4)) """ then """ dihedral_coeff IHOY-IOY9-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY1-IOY8-ISY2)) """ then """ dihedral_coeff IOY5-IAY1-IOY8-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY8-IAY1-IOY5)) """ then """ dihedral_coeff ISY2-IOY8-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IMY1-IOY8-ISY2)) """ then """ dihedral_coeff IOY5-IMY1-IOY8-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY8-IMY1-IOY5)) """ then """ dihedral_coeff ISY2-IOY8-IMY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY4-IHOK)) """ then """ dihedral_coeff IOY5-IAY2-IOY4-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY4-IAY2-IOY5)) """ then """ dihedral_coeff IHOK-IOY4-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY6-IHOK)) """ then """ dihedral_coeff IOY5-IAY2-IOY6-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY6-IAY2-IOY5)) """ then """ dihedral_coeff IHOK-IOY6-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY7-ISY1)) """ then """ dihedral_coeff IOY5-IAY2-IOY7-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY7-IAY2-IOY5)) """ then """ dihedral_coeff ISY1-IOY7-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY8-ISY2)) """ then """ dihedral_coeff IOY5-IAY2-IOY8-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY8-IAY2-IOY5)) """ then """ dihedral_coeff ISY2-IOY8-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY9-IHOY)) """ then """ dihedral_coeff IOY5-IAY2-IOY9-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY9-IAY2-IOY5)) """ then """ dihedral_coeff IHOY-IOY9-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY4-IHOK)) """ then """ dihedral_coeff IOY6-IAY1-IOY4-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY4-IAY1-IOY6)) """ then """ dihedral_coeff IHOK-IOY4-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY5-IAY2)) """ then """ dihedral_coeff IOY6-IAY1-IOY5-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY5-IAY1-IOY6)) """ then """ dihedral_coeff IAY2-IOY5-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY5-IHOK)) """ then """ dihedral_coeff IOY6-IAY1-IOY5-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY5-IAY1-IOY6)) """ then """ dihedral_coeff IHOK-IOY5-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY7-ISY1)) """ then """ dihedral_coeff IOY6-IAY1-IOY7-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY7-IAY1-IOY6)) """ then """ dihedral_coeff ISY1-IOY7-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY9-IHOY)) """ then """ dihedral_coeff IOY6-IAY1-IOY9-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY9-IAY1-IOY6)) """ then """ dihedral_coeff IHOY-IOY9-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY8-IAY2)) """ then """ dihedral_coeff IOY6-IAY1-IOY8-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY8-IAY1-IOY6)) """ then """ dihedral_coeff IAY2-IOY8-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY8-ISY2)) """ then """ dihedral_coeff IOY6-IAY1-IOY8-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY8-IAY1-IOY6)) """ then """ dihedral_coeff ISY2-IOY8-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IMY1-IOY8-ISY2)) """ then """ dihedral_coeff IOY6-IMY1-IOY8-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY8-IMY1-IOY6)) """ then """ dihedral_coeff ISY2-IOY8-IMY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY4-IHOK)) """ then """ dihedral_coeff IOY6-IAY2-IOY4-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY4-IAY2-IOY6)) """ then """ dihedral_coeff IHOK-IOY4-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY5-IHOK)) """ then """ dihedral_coeff IOY6-IAY2-IOY5-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY5-IAY2-IOY6)) """ then """ dihedral_coeff IHOK-IOY5-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY7-ISY1)) """ then """ dihedral_coeff IOY6-IAY2-IOY7-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY7-IAY2-IOY6)) """ then """ dihedral_coeff ISY1-IOY7-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY8-ISY2)) """ then """ dihedral_coeff IOY6-IAY2-IOY8-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY8-IAY2-IOY6)) """ then """ dihedral_coeff ISY2-IOY8-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY9-IHOY)) """ then """ dihedral_coeff IOY6-IAY2-IOY9-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY9-IAY2-IOY6)) """ then """ dihedral_coeff IHOY-IOY9-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY5-IAY2)) """ then """ dihedral_coeff IOY7-IAY1-IOY5-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY5-IAY1-IOY7)) """ then """ dihedral_coeff IAY2-IOY5-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY5-IHOK)) """ then """ dihedral_coeff IOY7-IAY1-IOY5-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY5-IAY1-IOY7)) """ then """ dihedral_coeff IHOK-IOY5-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY8-IAY2)) """ then """ dihedral_coeff IOY7-IAY1-IOY8-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY8-IAY1-IOY7)) """ then """ dihedral_coeff IAY2-IOY8-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY8-ISY2)) """ then """ dihedral_coeff IOY7-IAY1-IOY8-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY8-IAY1-IOY7)) """ then """ dihedral_coeff ISY2-IOY8-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IMY1-IOY8-ISY2)) """ then """ dihedral_coeff IOY7-IMY1-IOY8-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY8-IMY1-IOY7)) """ then """ dihedral_coeff ISY2-IOY8-IMY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-ISY1-IOY1-ISY2)) """ then """ dihedral_coeff IOY7-ISY1-IOY1-ISY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY1-ISY1-IOY7)) """ then """ dihedral_coeff ISY2-IOY1-ISY1-IOY7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY4-IHOK)) """ then """ dihedral_coeff IOY9-IAY1-IOY4-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY4-IAY1-IOY9)) """ then """ dihedral_coeff IHOK-IOY4-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY5-IAY2)) """ then """ dihedral_coeff IOY9-IAY1-IOY5-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY5-IAY1-IOY9)) """ then """ dihedral_coeff IAY2-IOY5-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY5-IHOK)) """ then """ dihedral_coeff IOY9-IAY1-IOY5-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY5-IAY1-IOY9)) """ then """ dihedral_coeff IHOK-IOY5-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY6-IHOK)) """ then """ dihedral_coeff IOY9-IAY1-IOY6-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY6-IAY1-IOY9)) """ then """ dihedral_coeff IHOK-IOY6-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY7-ISY1)) """ then """ dihedral_coeff IOY9-IAY1-IOY7-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY7-IAY1-IOY9)) """ then """ dihedral_coeff ISY1-IOY7-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY8-IAY2)) """ then """ dihedral_coeff IOY9-IAY1-IOY8-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY8-IAY1-IOY9)) """ then """ dihedral_coeff IAY2-IOY8-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY8-ISY2)) """ then """ dihedral_coeff IOY9-IAY1-IOY8-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY8-IAY1-IOY9)) """ then """ dihedral_coeff ISY2-IOY8-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IMY1-IOY8-ISY2)) """ then """ dihedral_coeff IOY9-IMY1-IOY8-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY8-IMY1-IOY9)) """ then """ dihedral_coeff ISY2-IOY8-IMY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY4-IHOK)) """ then """ dihedral_coeff IOY9-IAY2-IOY4-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY4-IAY2-IOY9)) """ then """ dihedral_coeff IHOK-IOY4-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY5-IHOK)) """ then """ dihedral_coeff IOY9-IAY2-IOY5-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY5-IAY2-IOY9)) """ then """ dihedral_coeff IHOK-IOY5-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY6-IHOK)) """ then """ dihedral_coeff IOY9-IAY2-IOY6-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY6-IAY2-IOY9)) """ then """ dihedral_coeff IHOK-IOY6-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY7-ISY1)) """ then """ dihedral_coeff IOY9-IAY2-IOY7-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY7-IAY2-IOY9)) """ then """ dihedral_coeff ISY1-IOY7-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY8-ISY2)) """ then """ dihedral_coeff IOY9-IAY2-IOY8-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY8-IAY2-IOY9)) """ then """ dihedral_coeff ISY2-IOY8-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY4-IAY1-IOY5)) """ then """ dihedral_coeff IHOK-IOY4-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY1-IOY4-IHOK)) """ then """ dihedral_coeff IOY5-IAY1-IOY4-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY4-IAY1-IOY7)) """ then """ dihedral_coeff IHOK-IOY4-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY4-IHOK)) """ then """ dihedral_coeff IOY7-IAY1-IOY4-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY4-IAY2-IOY7)) """ then """ dihedral_coeff IHOK-IOY4-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY4-IHOK)) """ then """ dihedral_coeff IOY7-IAY2-IOY4-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY4-IAY2-IOY8)) """ then """ dihedral_coeff IHOK-IOY4-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY4-IHOK)) """ then """ dihedral_coeff IOY8-IAY2-IOY4-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY4-IAY1-IOY8)) """ then """ dihedral_coeff IHOK-IOY4-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY1-IOY4-IHOK)) """ then """ dihedral_coeff IOY8-IAY1-IOY4-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY5-IAY1-IOY8)) """ then """ dihedral_coeff IHOK-IOY5-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY1-IOY5-IHOK)) """ then """ dihedral_coeff IOY8-IAY1-IOY5-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY5-IAY2-IOY7)) """ then """ dihedral_coeff IHOK-IOY5-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY5-IHOK)) """ then """ dihedral_coeff IOY7-IAY2-IOY5-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY5-IAY2-IOY8)) """ then """ dihedral_coeff IHOK-IOY5-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY5-IHOK)) """ then """ dihedral_coeff IOY8-IAY2-IOY5-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY6-IAY1-IOY5)) """ then """ dihedral_coeff IHOK-IOY6-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY1-IOY6-IHOK)) """ then """ dihedral_coeff IOY5-IAY1-IOY6-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY6-IAY1-IOY7)) """ then """ dihedral_coeff IHOK-IOY6-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY6-IHOK)) """ then """ dihedral_coeff IOY7-IAY1-IOY6-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY6-IAY1-IOY8)) """ then """ dihedral_coeff IHOK-IOY6-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY1-IOY6-IHOK)) """ then """ dihedral_coeff IOY8-IAY1-IOY6-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY6-IAY2-IOY7)) """ then """ dihedral_coeff IHOK-IOY6-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY6-IHOK)) """ then """ dihedral_coeff IOY7-IAY2-IOY6-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY6-IAY2-IOY8)) """ then """ dihedral_coeff IHOK-IOY6-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY6-IHOK)) """ then """ dihedral_coeff IOY8-IAY2-IOY6-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY9-IAY1-IOY5)) """ then """ dihedral_coeff IHOY-IOY9-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY1-IOY9-IHOY)) """ then """ dihedral_coeff IOY5-IAY1-IOY9-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY9-IAY1-IOY7)) """ then """ dihedral_coeff IHOY-IOY9-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY9-IHOY)) """ then """ dihedral_coeff IOY7-IAY1-IOY9-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY9-IAY1-IOY8)) """ then """ dihedral_coeff IHOY-IOY9-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY1-IOY9-IHOY)) """ then """ dihedral_coeff IOY8-IAY1-IOY9-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY9-IAY2-IOY7)) """ then """ dihedral_coeff IHOY-IOY9-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY9-IHOY)) """ then """ dihedral_coeff IOY7-IAY2-IOY9-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY9-IAY2-IOY8)) """ then """ dihedral_coeff IHOY-IOY9-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY9-IHOY)) """ then """ dihedral_coeff IOY8-IAY2-IOY9-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY4-ISY1-IOY1)) """ then """ dihedral_coeff IAY1-IOY4-ISY1-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY1-IOY4-IAY1)) """ then """ dihedral_coeff IOY1-ISY1-IOY4-IAY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY4-ISY1-IOY2)) """ then """ dihedral_coeff IAY1-IOY4-ISY1-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY1-IOY4-IAY1)) """ then """ dihedral_coeff IOY2-ISY1-IOY4-IAY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY4-ISY1-IOY3)) """ then """ dihedral_coeff IAY1-IOY4-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY1-IOY4-IAY1)) """ then """ dihedral_coeff IOY3-ISY1-IOY4-IAY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY5-ISY2-IOY1)) """ then """ dihedral_coeff IAY1-IOY5-ISY2-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY2-IOY5-IAY1)) """ then """ dihedral_coeff IOY1-ISY2-IOY5-IAY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY5-ISY2-IOY2)) """ then """ dihedral_coeff IAY1-IOY5-ISY2-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY2-IOY5-IAY1)) """ then """ dihedral_coeff IOY2-ISY2-IOY5-IAY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY5-ISY2-IOY3)) """ then """ dihedral_coeff IAY1-IOY5-ISY2-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY2-IOY5-IAY1)) """ then """ dihedral_coeff IOY3-ISY2-IOY5-IAY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY6-IAY2-IOY4)) """ then """ dihedral_coeff IAY1-IOY6-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY6-IAY1)) """ then """ dihedral_coeff IOY4-IAY2-IOY6-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY6-IAY2-IOY7)) """ then """ dihedral_coeff IAY1-IOY6-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY6-IAY1)) """ then """ dihedral_coeff IOY7-IAY2-IOY6-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY9-IAY2-IOY4)) """ then """ dihedral_coeff IAY1-IOY9-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY9-IAY1)) """ then """ dihedral_coeff IOY4-IAY2-IOY9-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY9-IAY2-IOY7)) """ then """ dihedral_coeff IAY1-IOY9-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY9-IAY1)) """ then """ dihedral_coeff IOY7-IAY2-IOY9-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY4-IAY1-IOY5)) """ then """ dihedral_coeff IAY2-IOY4-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY1-IOY4-IAY2)) """ then """ dihedral_coeff IOY5-IAY1-IOY4-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY4-IAY1-IOY6)) """ then """ dihedral_coeff IAY2-IOY4-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY4-IAY2)) """ then """ dihedral_coeff IOY6-IAY1-IOY4-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY4-IAY1-IOY8)) """ then """ dihedral_coeff IAY2-IOY4-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY1-IOY4-IAY2)) """ then """ dihedral_coeff IOY8-IAY1-IOY4-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY4-IAY1-IOY9)) """ then """ dihedral_coeff IAY2-IOY4-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY4-IAY2)) """ then """ dihedral_coeff IOY9-IAY1-IOY4-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY4-ISY1-IOY1)) """ then """ dihedral_coeff IAY2-IOY4-ISY1-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY1-IOY4-IAY2)) """ then """ dihedral_coeff IOY1-ISY1-IOY4-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY4-ISY1-IOY2)) """ then """ dihedral_coeff IAY2-IOY4-ISY1-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY1-IOY4-IAY2)) """ then """ dihedral_coeff IOY2-ISY1-IOY4-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY4-ISY1-IOY3)) """ then """ dihedral_coeff IAY2-IOY4-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY1-IOY4-IAY2)) """ then """ dihedral_coeff IOY3-ISY1-IOY4-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY5-ISY2-IOY1)) """ then """ dihedral_coeff IAY2-IOY5-ISY2-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY2-IOY5-IAY2)) """ then """ dihedral_coeff IOY1-ISY2-IOY5-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY5-ISY2-IOY2)) """ then """ dihedral_coeff IAY2-IOY5-ISY2-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY2-IOY5-IAY2)) """ then """ dihedral_coeff IOY2-ISY2-IOY5-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY5-ISY2-IOY3)) """ then """ dihedral_coeff IAY2-IOY5-ISY2-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY2-IOY5-IAY2)) """ then """ dihedral_coeff IOY3-ISY2-IOY5-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY7-IAY1-IOY5)) """ then """ dihedral_coeff IAY2-IOY7-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY1-IOY7-IAY2)) """ then """ dihedral_coeff IOY5-IAY1-IOY7-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY7-IAY1-IOY6)) """ then """ dihedral_coeff IAY2-IOY7-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY7-IAY2)) """ then """ dihedral_coeff IOY6-IAY1-IOY7-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY7-IAY1-IOY8)) """ then """ dihedral_coeff IAY2-IOY7-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY1-IOY7-IAY2)) """ then """ dihedral_coeff IOY8-IAY1-IOY7-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY7-IAY1-IOY9)) """ then """ dihedral_coeff IAY2-IOY7-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY7-IAY2)) """ then """ dihedral_coeff IOY9-IAY1-IOY7-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY1-ISY2-IOY2)) """ then """ dihedral_coeff ISY1-IOY1-ISY2-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY2-IOY1-ISY1)) """ then """ dihedral_coeff IOY2-ISY2-IOY1-ISY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY3-ISY2-IOY2)) """ then """ dihedral_coeff ISY1-IOY3-ISY2-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY2-IOY3-ISY1)) """ then """ dihedral_coeff IOY2-ISY2-IOY3-ISY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY1-ISY1-IOY3)) """ then """ dihedral_coeff ISY2-IOY1-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY1-IOY1-ISY2)) """ then """ dihedral_coeff IOY3-ISY1-IOY1-ISY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY3-ISY1-IOY1)) """ then """ dihedral_coeff ISY2-IOY3-ISY1-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY1-IOY3-ISY2)) """ then """ dihedral_coeff IOY1-ISY1-IOY3-ISY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY1-IOY7-IAY2)) """ then """ dihedral_coeff IOY1-ISY1-IOY7-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY7-ISY1-IOY1)) """ then """ dihedral_coeff IAY2-IOY7-ISY1-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY1-IOY2-ISY2)) """ then """ dihedral_coeff IOY3-ISY1-IOY2-ISY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY2-ISY1-IOY3)) """ then """ dihedral_coeff ISY2-IOY2-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY1-IOY6-IHOY)) """ then """ dihedral_coeff IOY4-IAY1-IOY6-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY6-IAY1-IOY4)) """ then """ dihedral_coeff IHOY-IOY6-IAY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY5-ISY2)) """ then """ dihedral_coeff IOY4-IAY2-IOY5-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY5-IAY2-IOY4)) """ then """ dihedral_coeff ISY2-IOY5-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY6-IHOY)) """ then """ dihedral_coeff IOY4-IAY2-IOY6-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY6-IAY2-IOY4)) """ then """ dihedral_coeff IHOY-IOY6-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-ISY1-IOY1-ISY2)) """ then """ dihedral_coeff IOY4-ISY1-IOY1-ISY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY1-ISY1-IOY4)) """ then """ dihedral_coeff ISY2-IOY1-ISY1-IOY4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-ISY1-IOY2-ISY2)) """ then """ dihedral_coeff IOY4-ISY1-IOY2-ISY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY2-ISY1-IOY4)) """ then """ dihedral_coeff ISY2-IOY2-ISY1-IOY4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY1-IOY6-IHOY)) """ then """ dihedral_coeff IOY5-IAY1-IOY6-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY6-IAY1-IOY5)) """ then """ dihedral_coeff IHOY-IOY6-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY4-ISY1)) """ then """ dihedral_coeff IOY5-IAY2-IOY4-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY4-IAY2-IOY5)) """ then """ dihedral_coeff ISY1-IOY4-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY6-IHOY)) """ then """ dihedral_coeff IOY5-IAY2-IOY6-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY6-IAY2-IOY5)) """ then """ dihedral_coeff IHOY-IOY6-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-ISY2-IOY1-ISY1)) """ then """ dihedral_coeff IOY5-ISY2-IOY1-ISY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY1-ISY2-IOY5)) """ then """ dihedral_coeff ISY1-IOY1-ISY2-IOY5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-ISY2-IOY2-ISY1)) """ then """ dihedral_coeff IOY5-ISY2-IOY2-ISY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY2-ISY2-IOY5)) """ then """ dihedral_coeff ISY1-IOY2-ISY2-IOY5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY4-ISY1)) """ then """ dihedral_coeff IOY6-IAY1-IOY4-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY4-IAY1-IOY6)) """ then """ dihedral_coeff ISY1-IOY4-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY5-ISY2)) """ then """ dihedral_coeff IOY6-IAY1-IOY5-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY5-IAY1-IOY6)) """ then """ dihedral_coeff ISY2-IOY5-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IMY1-IOY5-ISY2)) """ then """ dihedral_coeff IOY6-IMY1-IOY5-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY5-IMY1-IOY6)) """ then """ dihedral_coeff ISY2-IOY5-IMY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY4-ISY1)) """ then """ dihedral_coeff IOY6-IAY2-IOY4-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY4-IAY2-IOY6)) """ then """ dihedral_coeff ISY1-IOY4-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY5-ISY2)) """ then """ dihedral_coeff IOY6-IAY2-IOY5-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY5-IAY2-IOY6)) """ then """ dihedral_coeff ISY2-IOY5-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY4-ISY1)) """ then """ dihedral_coeff IOY7-IAY1-IOY4-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY4-IAY1-IOY7)) """ then """ dihedral_coeff ISY1-IOY4-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY6-IHOY)) """ then """ dihedral_coeff IOY7-IAY1-IOY6-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY6-IAY1-IOY7)) """ then """ dihedral_coeff IHOY-IOY6-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY4-ISY1)) """ then """ dihedral_coeff IOY7-IAY2-IOY4-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY4-IAY2-IOY7)) """ then """ dihedral_coeff ISY1-IOY4-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY5-ISY2)) """ then """ dihedral_coeff IOY7-IAY2-IOY5-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY5-IAY2-IOY7)) """ then """ dihedral_coeff ISY2-IOY5-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY6-IHOY)) """ then """ dihedral_coeff IOY7-IAY2-IOY6-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY6-IAY2-IOY7)) """ then """ dihedral_coeff IHOY-IOY6-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY4-ISY1)) """ then """ dihedral_coeff IOY8-IAY2-IOY4-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY4-IAY2-IOY8)) """ then """ dihedral_coeff ISY1-IOY4-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY5-ISY2)) """ then """ dihedral_coeff IOY8-IAY2-IOY5-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY5-IAY2-IOY8)) """ then """ dihedral_coeff ISY2-IOY5-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY6-IHOY)) """ then """ dihedral_coeff IOY8-IAY2-IOY6-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY6-IAY2-IOY8)) """ then """ dihedral_coeff IHOY-IOY6-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY4-ISY1)) """ then """ dihedral_coeff IOY9-IAY1-IOY4-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY4-IAY1-IOY9)) """ then """ dihedral_coeff ISY1-IOY4-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY5-ISY2)) """ then """ dihedral_coeff IOY9-IAY1-IOY5-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY5-IAY1-IOY9)) """ then """ dihedral_coeff ISY2-IOY5-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IMY1-IOY5-ISY2)) """ then """ dihedral_coeff IOY9-IMY1-IOY5-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY5-IMY1-IOY9)) """ then """ dihedral_coeff ISY2-IOY5-IMY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY6-IHOY)) """ then """ dihedral_coeff IOY9-IAY1-IOY6-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY6-IAY1-IOY9)) """ then """ dihedral_coeff IHOY-IOY6-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY4-ISY1)) """ then """ dihedral_coeff IOY9-IAY2-IOY4-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY4-IAY2-IOY9)) """ then """ dihedral_coeff ISY1-IOY4-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY5-ISY2)) """ then """ dihedral_coeff IOY9-IAY2-IOY5-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY5-IAY2-IOY9)) """ then """ dihedral_coeff ISY2-IOY5-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY6-IHOY)) """ then """ dihedral_coeff IOY9-IAY2-IOY6-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY6-IAY2-IOY9)) """ then """ dihedral_coeff IHOY-IOY6-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY5-IAYT2-IOY1)) """ then """ dihedral_coeff IAY1-IOY5-IAYT2-IOY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-IAYT2-IOY5-IAY1)) """ then """ dihedral_coeff IOY1-IAYT2-IOY5-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY5-IAYT2-IOY2)) """ then """ dihedral_coeff IAY1-IOY5-IAYT2-IOY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-IAYT2-IOY5-IAY1)) """ then """ dihedral_coeff IOY2-IAYT2-IOY5-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY5-IAYT2-IOY3)) """ then """ dihedral_coeff IAY1-IOY5-IAYT2-IOY3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-IAYT2-IOY5-IAY1)) """ then """ dihedral_coeff IOY3-IAYT2-IOY5-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY8-IAYT2-IOY1)) """ then """ dihedral_coeff IAY1-IOY8-IAYT2-IOY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-IAYT2-IOY8-IAY1)) """ then """ dihedral_coeff IOY1-IAYT2-IOY8-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY8-IAYT2-IOY2)) """ then """ dihedral_coeff IAY1-IOY8-IAYT2-IOY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-IAYT2-IOY8-IAY1)) """ then """ dihedral_coeff IOY2-IAYT2-IOY8-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY8-IAYT2-IOY3)) """ then """ dihedral_coeff IAY1-IOY8-IAYT2-IOY3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-IAYT2-IOY8-IAY1)) """ then """ dihedral_coeff IOY3-IAYT2-IOY8-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY5-IAYT2-IOY1)) """ then """ dihedral_coeff IAY2-IOY5-IAYT2-IOY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-IAYT2-IOY5-IAY2)) """ then """ dihedral_coeff IOY1-IAYT2-IOY5-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY5-IAYT2-IOY2)) """ then """ dihedral_coeff IAY2-IOY5-IAYT2-IOY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-IAYT2-IOY5-IAY2)) """ then """ dihedral_coeff IOY2-IAYT2-IOY5-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY5-IAYT2-IOY3)) """ then """ dihedral_coeff IAY2-IOY5-IAYT2-IOY3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-IAYT2-IOY5-IAY2)) """ then """ dihedral_coeff IOY3-IAYT2-IOY5-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY8-IAYT2-IOY1)) """ then """ dihedral_coeff IAY2-IOY8-IAYT2-IOY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-IAYT2-IOY8-IAY2)) """ then """ dihedral_coeff IOY1-IAYT2-IOY8-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY8-IAYT2-IOY2)) """ then """ dihedral_coeff IAY2-IOY8-IAYT2-IOY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-IAYT2-IOY8-IAY2)) """ then """ dihedral_coeff IOY2-IAYT2-IOY8-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY8-IAYT2-IOY3)) """ then """ dihedral_coeff IAY2-IOY8-IAYT2-IOY3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-IAYT2-IOY8-IAY2)) """ then """ dihedral_coeff IOY3-IAYT2-IOY8-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY1-ISY1-IOY2)) """ then """ dihedral_coeff IAYT2-IOY1-ISY1-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY1-IOY1-IAYT2)) """ then """ dihedral_coeff IOY2-ISY1-IOY1-IAYT2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY1-ISY1-IOY3)) """ then """ dihedral_coeff IAYT2-IOY1-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY1-IOY1-IAYT2)) """ then """ dihedral_coeff IOY3-ISY1-IOY1-IAYT2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY1-ISY1-IOY4)) """ then """ dihedral_coeff IAYT2-IOY1-ISY1-IOY4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-ISY1-IOY1-IAYT2)) """ then """ dihedral_coeff IOY4-ISY1-IOY1-IAYT2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY1-ISY1-IOY7)) """ then """ dihedral_coeff IAYT2-IOY1-ISY1-IOY7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-ISY1-IOY1-IAYT2)) """ then """ dihedral_coeff IOY7-ISY1-IOY1-IAYT2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY2-ISY1-IOY1)) """ then """ dihedral_coeff IAYT2-IOY2-ISY1-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY1-IOY2-IAYT2)) """ then """ dihedral_coeff IOY1-ISY1-IOY2-IAYT2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY2-ISY1-IOY3)) """ then """ dihedral_coeff IAYT2-IOY2-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY1-IOY2-IAYT2)) """ then """ dihedral_coeff IOY3-ISY1-IOY2-IAYT2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY2-ISY1-IOY7)) """ then """ dihedral_coeff IAYT2-IOY2-ISY1-IOY7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-ISY1-IOY2-IAYT2)) """ then """ dihedral_coeff IOY7-ISY1-IOY2-IAYT2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY2-ISY1-IOY4)) """ then """ dihedral_coeff IAYT2-IOY2-ISY1-IOY4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-ISY1-IOY2-IAYT2)) """ then """ dihedral_coeff IOY4-ISY1-IOY2-IAYT2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY3-ISY1-IOY1)) """ then """ dihedral_coeff IAYT2-IOY3-ISY1-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY1-IOY3-IAYT2)) """ then """ dihedral_coeff IOY1-ISY1-IOY3-IAYT2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY3-ISY1-IOY2)) """ then """ dihedral_coeff IAYT2-IOY3-ISY1-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY1-IOY3-IAYT2)) """ then """ dihedral_coeff IOY2-ISY1-IOY3-IAYT2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY3-ISY1-IOY4)) """ then """ dihedral_coeff IAYT2-IOY3-ISY1-IOY4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-ISY1-IOY3-IAYT2)) """ then """ dihedral_coeff IOY4-ISY1-IOY3-IAYT2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY3-ISY1-IOY7)) """ then """ dihedral_coeff IAYT2-IOY3-ISY1-IOY7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-ISY1-IOY3-IAYT2)) """ then """ dihedral_coeff IOY7-ISY1-IOY3-IAYT2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY5-IAY1-IOY4)) """ then """ dihedral_coeff IAYT2-IOY5-IAY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY1-IOY5-IAYT2)) """ then """ dihedral_coeff IOY4-IAY1-IOY5-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY5-IAY1-IOY6)) """ then """ dihedral_coeff IAYT2-IOY5-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY5-IAYT2)) """ then """ dihedral_coeff IOY6-IAY1-IOY5-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY5-IAY1-IOY7)) """ then """ dihedral_coeff IAYT2-IOY5-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY5-IAYT2)) """ then """ dihedral_coeff IOY7-IAY1-IOY5-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY5-IAY1-IOY8)) """ then """ dihedral_coeff IAYT2-IOY5-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY1-IOY5-IAYT2)) """ then """ dihedral_coeff IOY8-IAY1-IOY5-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY5-IAY1-IOY9)) """ then """ dihedral_coeff IAYT2-IOY5-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY5-IAYT2)) """ then """ dihedral_coeff IOY9-IAY1-IOY5-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY5-IAY2-IOY4)) """ then """ dihedral_coeff IAYT2-IOY5-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY5-IAYT2)) """ then """ dihedral_coeff IOY4-IAY2-IOY5-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY5-IAY2-IOY6)) """ then """ dihedral_coeff IAYT2-IOY5-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY5-IAYT2)) """ then """ dihedral_coeff IOY6-IAY2-IOY5-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY5-IAY2-IOY7)) """ then """ dihedral_coeff IAYT2-IOY5-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY5-IAYT2)) """ then """ dihedral_coeff IOY7-IAY2-IOY5-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY5-IAY2-IOY8)) """ then """ dihedral_coeff IAYT2-IOY5-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY5-IAYT2)) """ then """ dihedral_coeff IOY8-IAY2-IOY5-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY5-IAY2-IOY9)) """ then """ dihedral_coeff IAYT2-IOY5-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY5-IAYT2)) """ then """ dihedral_coeff IOY9-IAY2-IOY5-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY8-IAY1-IOY4)) """ then """ dihedral_coeff IAYT2-IOY8-IAY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY1-IOY8-IAYT2)) """ then """ dihedral_coeff IOY4-IAY1-IOY8-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY8-IAY1-IOY5)) """ then """ dihedral_coeff IAYT2-IOY8-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY1-IOY8-IAYT2)) """ then """ dihedral_coeff IOY5-IAY1-IOY8-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY8-IAY1-IOY6)) """ then """ dihedral_coeff IAYT2-IOY8-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY8-IAYT2)) """ then """ dihedral_coeff IOY6-IAY1-IOY8-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY8-IAY1-IOY7)) """ then """ dihedral_coeff IAYT2-IOY8-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY8-IAYT2)) """ then """ dihedral_coeff IOY7-IAY1-IOY8-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY8-IAY1-IOY9)) """ then """ dihedral_coeff IAYT2-IOY8-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY8-IAYT2)) """ then """ dihedral_coeff IOY9-IAY1-IOY8-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY8-IAY2-IOY5)) """ then """ dihedral_coeff IAYT2-IOY8-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY8-IAYT2)) """ then """ dihedral_coeff IOY5-IAY2-IOY8-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY8-IAY2-IOY7)) """ then """ dihedral_coeff IAYT2-IOY8-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY8-IAYT2)) """ then """ dihedral_coeff IOY7-IAY2-IOY8-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY8-IAY2-IOY6)) """ then """ dihedral_coeff IAYT2-IOY8-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY8-IAYT2)) """ then """ dihedral_coeff IOY6-IAY2-IOY8-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY8-IAY2-IOY4)) """ then """ dihedral_coeff IAYT2-IOY8-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY8-IAYT2)) """ then """ dihedral_coeff IOY4-IAY2-IOY8-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY8-IAY2-IOY9)) """ then """ dihedral_coeff IAYT2-IOY8-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY8-IAYT2)) """ then """ dihedral_coeff IOY9-IAY2-IOY8-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY1-IAYT2-IOY2)) """ then """ dihedral_coeff ISY1-IOY1-IAYT2-IOY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-IAYT2-IOY1-ISY1)) """ then """ dihedral_coeff IOY2-IAYT2-IOY1-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY1-IAYT2-IOY3)) """ then """ dihedral_coeff ISY1-IOY1-IAYT2-IOY3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-IAYT2-IOY1-ISY1)) """ then """ dihedral_coeff IOY3-IAYT2-IOY1-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY1-IAYT2-IOY5)) """ then """ dihedral_coeff ISY1-IOY1-IAYT2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAYT2-IOY1-ISY1)) """ then """ dihedral_coeff IOY5-IAYT2-IOY1-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY1-IAYT2-IOY8)) """ then """ dihedral_coeff ISY1-IOY1-IAYT2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAYT2-IOY1-ISY1)) """ then """ dihedral_coeff IOY8-IAYT2-IOY1-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY2-IAYT2-IOY1)) """ then """ dihedral_coeff ISY1-IOY2-IAYT2-IOY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-IAYT2-IOY2-ISY1)) """ then """ dihedral_coeff IOY1-IAYT2-IOY2-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY2-IAYT2-IOY3)) """ then """ dihedral_coeff ISY1-IOY2-IAYT2-IOY3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-IAYT2-IOY2-ISY1)) """ then """ dihedral_coeff IOY3-IAYT2-IOY2-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY2-IAYT2-IOY5)) """ then """ dihedral_coeff ISY1-IOY2-IAYT2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAYT2-IOY2-ISY1)) """ then """ dihedral_coeff IOY5-IAYT2-IOY2-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY2-IAYT2-IOY8)) """ then """ dihedral_coeff ISY1-IOY2-IAYT2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAYT2-IOY2-ISY1)) """ then """ dihedral_coeff IOY8-IAYT2-IOY2-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY3-IAYT2-IOY1)) """ then """ dihedral_coeff ISY1-IOY3-IAYT2-IOY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-IAYT2-IOY3-ISY1)) """ then """ dihedral_coeff IOY1-IAYT2-IOY3-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY3-IAYT2-IOY2)) """ then """ dihedral_coeff ISY1-IOY3-IAYT2-IOY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-IAYT2-IOY3-ISY1)) """ then """ dihedral_coeff IOY2-IAYT2-IOY3-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY3-IAYT2-IOY5)) """ then """ dihedral_coeff ISY1-IOY3-IAYT2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAYT2-IOY3-ISY1)) """ then """ dihedral_coeff IOY5-IAYT2-IOY3-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY3-IAYT2-IOY8)) """ then """ dihedral_coeff ISY1-IOY3-IAYT2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAYT2-IOY3-ISY1)) """ then """ dihedral_coeff IOY8-IAYT2-IOY3-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY2-IOY8-IAY1)) """ then """ dihedral_coeff IOY2-ISY2-IOY8-IAY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY8-ISY2-IOY2)) """ then """ dihedral_coeff IAY1-IOY8-ISY2-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY1-IOY4-ISY1)) """ then """ dihedral_coeff IOY5-IAY1-IOY4-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY4-IAY1-IOY5)) """ then """ dihedral_coeff ISY1-IOY4-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY5-ISY2)) """ then """ dihedral_coeff IOY7-IAY1-IOY5-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY5-IAY1-IOY7)) """ then """ dihedral_coeff ISY2-IOY5-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY1-IOY4-ISY1)) """ then """ dihedral_coeff IOY8-IAY1-IOY4-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY4-IAY1-IOY8)) """ then """ dihedral_coeff ISY1-IOY4-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY1-IOY5-ISY2)) """ then """ dihedral_coeff IOY8-IAY1-IOY5-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY5-IAY1-IOY8)) """ then """ dihedral_coeff ISY2-IOY5-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY1-IOY6-IHOY)) """ then """ dihedral_coeff IOY8-IAY1-IOY6-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY6-IAY1-IOY8)) """ then """ dihedral_coeff IHOY-IOY6-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY3-ISY2-IOY5)) """ then """ dihedral_coeff ISY1-IOY3-ISY2-IOY5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-ISY2-IOY3-ISY1)) """ then """ dihedral_coeff IOY5-ISY2-IOY3-ISY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY3-ISY1-IOY4)) """ then """ dihedral_coeff ISY2-IOY3-ISY1-IOY4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-ISY1-IOY3-ISY2)) """ then """ dihedral_coeff IOY4-ISY1-IOY3-ISY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY5-IAY1-IOY4)) """ then """ dihedral_coeff ISY2-IOY5-IAY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY1-IOY5-ISY2)) """ then """ dihedral_coeff IOY4-IAY1-IOY5-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY1-IOY1-IOY2)) """ then """ dihedral_coeff IOY3-ISY1-IOY1-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-IOY1-ISY1-IOY3)) """ then """ dihedral_coeff IOY2-IOY1-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY1-IOY2-IOY1)) """ then """ dihedral_coeff IOY3-ISY1-IOY2-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-IOY2-ISY1-IOY3)) """ then """ dihedral_coeff IOY1-IOY2-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY2-IOY1-IOY3)) """ then """ dihedral_coeff IOY2-ISY2-IOY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-IOY1-ISY2-IOY2)) """ then """ dihedral_coeff IOY3-IOY1-ISY2-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY2-IOY3-IOY1)) """ then """ dihedral_coeff IOY2-ISY2-IOY3-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-IOY3-ISY2-IOY2)) """ then """ dihedral_coeff IOY1-IOY3-ISY2-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY1-IOY2-IHOY)) """ then """ dihedral_coeff IOY1-ISY1-IOY2-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY2-ISY1-IOY1)) """ then """ dihedral_coeff IHOY-IOY2-ISY1-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY2-IOY2-IHOY)) """ then """ dihedral_coeff IOY1-ISY2-IOY2-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY2-ISY2-IOY1)) """ then """ dihedral_coeff IHOY-IOY2-ISY2-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY1-IOY3-IHOY)) """ then """ dihedral_coeff IOY1-ISY1-IOY3-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY3-ISY1-IOY1)) """ then """ dihedral_coeff IHOY-IOY3-ISY1-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY2-IOY3-IHOY)) """ then """ dihedral_coeff IOY1-ISY2-IOY3-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY3-ISY2-IOY1)) """ then """ dihedral_coeff IHOY-IOY3-ISY2-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY1-IOY1-IHOY)) """ then """ dihedral_coeff IOY2-ISY1-IOY1-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY1-ISY1-IOY2)) """ then """ dihedral_coeff IHOY-IOY1-ISY1-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY1-IOY3-IHOY)) """ then """ dihedral_coeff IOY2-ISY1-IOY3-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY3-ISY1-IOY2)) """ then """ dihedral_coeff IHOY-IOY3-ISY1-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY2-IOY3-IHOY)) """ then """ dihedral_coeff IOY2-ISY2-IOY3-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY3-ISY2-IOY2)) """ then """ dihedral_coeff IHOY-IOY3-ISY2-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY2-IOY1-IHOY)) """ then """ dihedral_coeff IOY3-ISY2-IOY1-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY1-ISY2-IOY3)) """ then """ dihedral_coeff IHOY-IOY1-ISY2-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY2-IOY2-IHOY)) """ then """ dihedral_coeff IOY3-ISY2-IOY2-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY2-ISY2-IOY3)) """ then """ dihedral_coeff IHOY-IOY2-ISY2-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-ISY1-IOY2-IHOY)) """ then """ dihedral_coeff IOY4-ISY1-IOY2-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY2-ISY1-IOY4)) """ then """ dihedral_coeff IHOY-IOY2-ISY1-IOY4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-ISY1-IOY3-IHOY)) """ then """ dihedral_coeff IOY4-ISY1-IOY3-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY3-ISY1-IOY4)) """ then """ dihedral_coeff IHOY-IOY3-ISY1-IOY4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-ISY2-IOY2-IHOY)) """ then """ dihedral_coeff IOY5-ISY2-IOY2-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY2-ISY2-IOY5)) """ then """ dihedral_coeff IHOY-IOY2-ISY2-IOY5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-ISY2-IOY3-IHOY)) """ then """ dihedral_coeff IOY5-ISY2-IOY3-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY3-ISY2-IOY5)) """ then """ dihedral_coeff IHOY-IOY3-ISY2-IOY5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-ISY1-IOY1-IHOY)) """ then """ dihedral_coeff IOY7-ISY1-IOY1-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY1-ISY1-IOY7)) """ then """ dihedral_coeff IHOY-IOY1-ISY1-IOY7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-ISY1-IOY3-IHOY)) """ then """ dihedral_coeff IOY7-ISY1-IOY3-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY3-ISY1-IOY7)) """ then """ dihedral_coeff IHOY-IOY3-ISY1-IOY7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-ISY2-IOY1-IHOY)) """ then """ dihedral_coeff IOY8-ISY2-IOY1-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY1-ISY2-IOY8)) """ then """ dihedral_coeff IHOY-IOY1-ISY2-IOY8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-ISY2-IOY3-IHOY)) """ then """ dihedral_coeff IOY8-ISY2-IOY3-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY3-ISY2-IOY8)) """ then """ dihedral_coeff IHOY-IOY3-ISY2-IOY8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-ISY2-IOY2-IHOY)) """ then """ dihedral_coeff IOY8-ISY2-IOY2-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY2-ISY2-IOY8)) """ then """ dihedral_coeff IHOY-IOY2-ISY2-IOY8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY1-IOY1-IHOY)) """ then """ dihedral_coeff IOY3-ISY1-IOY1-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY1-ISY1-IOY3)) """ then """ dihedral_coeff IHOY-IOY1-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-ISY1-IOY1-IHOY)) """ then """ dihedral_coeff IOY4-ISY1-IOY1-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY1-ISY1-IOY4)) """ then """ dihedral_coeff IHOY-IOY1-ISY1-IOY4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY2-IOY1-IHOY)) """ then """ dihedral_coeff IOY2-ISY2-IOY1-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY1-ISY2-IOY2)) """ then """ dihedral_coeff IHOY-IOY1-ISY2-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-ISY2-IOY1-IHOY)) """ then """ dihedral_coeff IOY5-ISY2-IOY1-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY1-ISY2-IOY5)) """ then """ dihedral_coeff IHOY-IOY1-ISY2-IOY5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-IAYT2-IOY2-IHOY)) """ then """ dihedral_coeff IOY1-IAYT2-IOY2-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY2-IAYT2-IOY1)) """ then """ dihedral_coeff IHOY-IOY2-IAYT2-IOY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-IAYT2-IOY2-IHOY)) """ then """ dihedral_coeff IOY3-IAYT2-IOY2-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY2-IAYT2-IOY3)) """ then """ dihedral_coeff IHOY-IOY2-IAYT2-IOY3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAYT2-IOY2-IHOY)) """ then """ dihedral_coeff IOY8-IAYT2-IOY2-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY2-IAYT2-IOY8)) """ then """ dihedral_coeff IHOY-IOY2-IAYT2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAYT2-IOY2-IHOY)) """ then """ dihedral_coeff IOY5-IAYT2-IOY2-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY2-IAYT2-IOY5)) """ then """ dihedral_coeff IHOY-IOY2-IAYT2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY8-ISY2-IOY5)) """ then """ dihedral_coeff IAY2-IOY8-ISY2-IOY5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-ISY2-IOY8-IAY2)) """ then """ dihedral_coeff IOY5-ISY2-IOY8-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY1-IOY2-IHOK)) """ then """ dihedral_coeff IOY1-ISY1-IOY2-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY2-ISY1-IOY1)) """ then """ dihedral_coeff IHOK-IOY2-ISY1-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY1-IOY3-IHOK)) """ then """ dihedral_coeff IOY1-ISY1-IOY3-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY3-ISY1-IOY1)) """ then """ dihedral_coeff IHOK-IOY3-ISY1-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY2-IOY2-IHOK)) """ then """ dihedral_coeff IOY1-ISY2-IOY2-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY2-ISY2-IOY1)) """ then """ dihedral_coeff IHOK-IOY2-ISY2-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY2-IOY3-IHOK)) """ then """ dihedral_coeff IOY1-ISY2-IOY3-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY3-ISY2-IOY1)) """ then """ dihedral_coeff IHOK-IOY3-ISY2-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY1-IOY3-IHOK)) """ then """ dihedral_coeff IOY2-ISY1-IOY3-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY3-ISY1-IOY2)) """ then """ dihedral_coeff IHOK-IOY3-ISY1-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY1-IOY1-IHOK)) """ then """ dihedral_coeff IOY2-ISY1-IOY1-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY1-ISY1-IOY2)) """ then """ dihedral_coeff IHOK-IOY1-ISY1-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY2-IOY1-IHOK)) """ then """ dihedral_coeff IOY2-ISY2-IOY1-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY1-ISY2-IOY2)) """ then """ dihedral_coeff IHOK-IOY1-ISY2-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY2-IOY3-IHOK)) """ then """ dihedral_coeff IOY2-ISY2-IOY3-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY3-ISY2-IOY2)) """ then """ dihedral_coeff IHOK-IOY3-ISY2-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY1-IOY1-IHOK)) """ then """ dihedral_coeff IOY3-ISY1-IOY1-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY1-ISY1-IOY3)) """ then """ dihedral_coeff IHOK-IOY1-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY1-IOY2-IHOK)) """ then """ dihedral_coeff IOY3-ISY1-IOY2-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY2-ISY1-IOY3)) """ then """ dihedral_coeff IHOK-IOY2-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY2-IOY1-IHOK)) """ then """ dihedral_coeff IOY3-ISY2-IOY1-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY1-ISY2-IOY3)) """ then """ dihedral_coeff IHOK-IOY1-ISY2-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY2-IOY2-IHOK)) """ then """ dihedral_coeff IOY3-ISY2-IOY2-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY2-ISY2-IOY3)) """ then """ dihedral_coeff IHOK-IOY2-ISY2-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-ISY1-IOY1-IHOK)) """ then """ dihedral_coeff IOY7-ISY1-IOY1-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY1-ISY1-IOY7)) """ then """ dihedral_coeff IHOK-IOY1-ISY1-IOY7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-ISY1-IOY2-IHOK)) """ then """ dihedral_coeff IOY7-ISY1-IOY2-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY2-ISY1-IOY7)) """ then """ dihedral_coeff IHOK-IOY2-ISY1-IOY7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-ISY1-IOY3-IHOK)) """ then """ dihedral_coeff IOY7-ISY1-IOY3-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY3-ISY1-IOY7)) """ then """ dihedral_coeff IHOK-IOY3-ISY1-IOY7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-ISY2-IOY1-IHOK)) """ then """ dihedral_coeff IOY8-ISY2-IOY1-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY1-ISY2-IOY8)) """ then """ dihedral_coeff IHOK-IOY1-ISY2-IOY8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-ISY2-IOY2-IHOK)) """ then """ dihedral_coeff IOY8-ISY2-IOY2-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY2-ISY2-IOY8)) """ then """ dihedral_coeff IHOK-IOY2-ISY2-IOY8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-ISY2-IOY3-IHOK)) """ then """ dihedral_coeff IOY8-ISY2-IOY3-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY3-ISY2-IOY8)) """ then """ dihedral_coeff IHOK-IOY3-ISY2-IOY8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY1-IOY2-IHOY)) """ then """ dihedral_coeff IOY3-ISY1-IOY2-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY2-ISY1-IOY3)) """ then """ dihedral_coeff IHOY-IOY2-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-ISY1-IOY2-IHOY)) """ then """ dihedral_coeff IOY7-ISY1-IOY2-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY2-ISY1-IOY7)) """ then """ dihedral_coeff IHOY-IOY2-ISY1-IOY7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISC3-IOC12-ISC2-IOC14)) """ then """ dihedral_coeff ISC3-IOC12-ISC2-IOC14 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC14-ISC2-IOC12-ISC3)) """ then """ dihedral_coeff IOC14-ISC2-IOC12-ISC3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISC2-IOC12-ISC2-IOC14)) """ then """ dihedral_coeff ISC2-IOC12-ISC2-IOC14 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC14-ISC2-IOC12-ISC2)) """ then """ dihedral_coeff IOC14-ISC2-IOC12-ISC2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC13-ISC2-IOC14-IHOY)) """ then """ dihedral_coeff IOC13-ISC2-IOC14-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC14-ISC2-IOC13)) """ then """ dihedral_coeff IHOY-IOC14-ISC2-IOC13 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC12-ISC2-IOC14-IHOY)) """ then """ dihedral_coeff IOC12-ISC2-IOC14-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC14-ISC2-IOC12)) """ then """ dihedral_coeff IHOY-IOC14-ISC2-IOC12 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC14-ISC3-IOC14-IHOY)) """ then """ dihedral_coeff IOC14-ISC3-IOC14-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC14-ISC3-IOC14)) """ then """ dihedral_coeff IHOY-IOC14-ISC3-IOC14 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOPEO-ICPEO-ICPEO-IOPEO)) """ then """ dihedral_coeff IOPEO-ICPEO-ICPEO-IOPEO -2.550000000000000 1 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ICPEO-IOPEO-ICPEO-ICPEO)) """ then """ dihedral_coeff ICPEO-IOPEO-ICPEO-ICPEO 0.390000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ICPEO-ICPEO-IOPEO-ICPEO)) """ then """ dihedral_coeff ICPEO-ICPEO-IOPEO-ICPEO 0.390000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ICPEO-IOPEO-ICPEO-IHPEO)) """ then """ dihedral_coeff ICPEO-IOPEO-ICPEO-IHPEO 0.390000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHPEO-ICPEO-IOPEO-ICPEO)) """ then """ dihedral_coeff IHPEO-ICPEO-IOPEO-ICPEO 0.390000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOPEO-ICPEO-ICPEO-IHPEO)) """ then """ dihedral_coeff IOPEO-ICPEO-ICPEO-IHPEO 1.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHPEO-ICPEO-ICPEO-IOPEO)) """ then """ dihedral_coeff IHPEO-ICPEO-ICPEO-IOPEO 1.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHPEO-ICPEO-ICPEO-IHPEO)) """ then """ dihedral_coeff IHPEO-ICPEO-ICPEO-IHPEO 1.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAC1-IOC3-IAC1-IOC4)) """ then """ dihedral_coeff IAC1-IOC3-IAC1-IOC4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC4-IAC1-IOC3-IAC1)) """ then """ dihedral_coeff IOC4-IAC1-IOC3-IAC1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAC1-IOC3-IAC1-IOC3)) """ then """ dihedral_coeff IAC1-IOC3-IAC1-IOC3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC3-IAC1-IOC3-IAC1)) """ then """ dihedral_coeff IOC3-IAC1-IOC3-IAC1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC4-IAC1-IOC4-IHOC)) """ then """ dihedral_coeff IOC4-IAC1-IOC4-IHOC 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC4-IAC1-IOC4)) """ then """ dihedral_coeff IHOC-IOC4-IAC1-IOC4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC4-IAC1-IOC3)) """ then """ dihedral_coeff IHOC-IOC4-IAC1-IOC3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC3-IAC1-IOC4-IHOC)) """ then """ dihedral_coeff IOC3-IAC1-IOC4-IHOC 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC4-IAC2-IOC9-IHOC)) """ then """ dihedral_coeff IOC4-IAC2-IOC9-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC9-IAC2-IOC4)) """ then """ dihedral_coeff IHOC-IOC9-IAC2-IOC4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC5-IAC2-IOC6-IHOC)) """ then """ dihedral_coeff IOC5-IAC2-IOC6-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC6-IAC2-IOC5)) """ then """ dihedral_coeff IHOC-IOC6-IAC2-IOC5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC5-IAC2-IOC7-IHOC)) """ then """ dihedral_coeff IOC5-IAC2-IOC7-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC7-IAC2-IOC5)) """ then """ dihedral_coeff IHOC-IOC7-IAC2-IOC5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC5-IAC2-IOC9-IHOC)) """ then """ dihedral_coeff IOC5-IAC2-IOC9-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC9-IAC2-IOC5)) """ then """ dihedral_coeff IHOC-IOC9-IAC2-IOC5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC5-IAC2-IOC10-IHOC)) """ then """ dihedral_coeff IOC5-IAC2-IOC10-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC10-IAC2-IOC5)) """ then """ dihedral_coeff IHOC-IOC10-IAC2-IOC5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC6-IAC2-IOC5-IHOC)) """ then """ dihedral_coeff IOC6-IAC2-IOC5-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC5-IAC2-IOC6)) """ then """ dihedral_coeff IHOC-IOC5-IAC2-IOC6 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC6-IAC2-IOC7-IHOC)) """ then """ dihedral_coeff IOC6-IAC2-IOC7-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC7-IAC2-IOC6)) """ then """ dihedral_coeff IHOC-IOC7-IAC2-IOC6 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC6-IAC2-IOC8-IHOC)) """ then """ dihedral_coeff IOC6-IAC2-IOC8-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC8-IAC2-IOC6)) """ then """ dihedral_coeff IHOC-IOC8-IAC2-IOC6 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC6-IAC2-IOC10-IHOC)) """ then """ dihedral_coeff IOC6-IAC2-IOC10-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC10-IAC2-IOC6)) """ then """ dihedral_coeff IHOC-IOC10-IAC2-IOC6 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC7-IAC2-IOC5-IHOC)) """ then """ dihedral_coeff IOC7-IAC2-IOC5-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC5-IAC2-IOC7)) """ then """ dihedral_coeff IHOC-IOC5-IAC2-IOC7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC7-IAC2-IOC6-IHOC)) """ then """ dihedral_coeff IOC7-IAC2-IOC6-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC6-IAC2-IOC7)) """ then """ dihedral_coeff IHOC-IOC6-IAC2-IOC7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC7-IAC2-IOC8-IHOC)) """ then """ dihedral_coeff IOC7-IAC2-IOC8-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC8-IAC2-IOC7)) """ then """ dihedral_coeff IHOC-IOC8-IAC2-IOC7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC7-IAC2-IOC9-IHOC)) """ then """ dihedral_coeff IOC7-IAC2-IOC9-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC9-IAC2-IOC7)) """ then """ dihedral_coeff IHOC-IOC9-IAC2-IOC7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC8-IAC2-IOC9-IHOC)) """ then """ dihedral_coeff IOC8-IAC2-IOC9-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC9-IAC2-IOC8)) """ then """ dihedral_coeff IHOC-IOC9-IAC2-IOC8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC8-IAC2-IOC10-IHOC)) """ then """ dihedral_coeff IOC8-IAC2-IOC10-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC10-IAC2-IOC8)) """ then """ dihedral_coeff IHOC-IOC10-IAC2-IOC8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC8-IAC2-IOC6-IHOC)) """ then """ dihedral_coeff IOC8-IAC2-IOC6-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC6-IAC2-IOC8)) """ then """ dihedral_coeff IHOC-IOC6-IAC2-IOC8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC8-IAC2-IOC7-IHOC)) """ then """ dihedral_coeff IOC8-IAC2-IOC7-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC7-IAC2-IOC8)) """ then """ dihedral_coeff IHOC-IOC7-IAC2-IOC8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC9-IAC2-IOC5-IHOC)) """ then """ dihedral_coeff IOC9-IAC2-IOC5-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC5-IAC2-IOC9)) """ then """ dihedral_coeff IHOC-IOC5-IAC2-IOC9 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC9-IAC2-IOC7-IHOC)) """ then """ dihedral_coeff IOC9-IAC2-IOC7-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC7-IAC2-IOC9)) """ then """ dihedral_coeff IHOC-IOC7-IAC2-IOC9 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC9-IAC2-IOC8-IHOC)) """ then """ dihedral_coeff IOC9-IAC2-IOC8-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC8-IAC2-IOC9)) """ then """ dihedral_coeff IHOC-IOC8-IAC2-IOC9 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC9-IAC2-IOC10-IHOC)) """ then """ dihedral_coeff IOC9-IAC2-IOC10-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC10-IAC2-IOC9)) """ then """ dihedral_coeff IHOC-IOC10-IAC2-IOC9 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC10-IAC2-IOC5-IHOC)) """ then """ dihedral_coeff IOC10-IAC2-IOC5-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC5-IAC2-IOC10)) """ then """ dihedral_coeff IHOC-IOC5-IAC2-IOC10 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC10-IAC2-IOC8-IHOC)) """ then """ dihedral_coeff IOC10-IAC2-IOC8-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC8-IAC2-IOC10)) """ then """ dihedral_coeff IHOC-IOC8-IAC2-IOC10 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC10-IAC2-IOC9-IHOC)) """ then """ dihedral_coeff IOC10-IAC2-IOC9-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC9-IAC2-IOC10)) """ then """ dihedral_coeff IHOC-IOC9-IAC2-IOC10 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC10-IAC2-IOC6-IHOC)) """ then """ dihedral_coeff IOC10-IAC2-IOC6-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC6-IAC2-IOC10)) """ then """ dihedral_coeff IHOC-IOC6-IAC2-IOC10 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC12-ISC2-IOC12-IHOY)) """ then """ dihedral_coeff IOC12-ISC2-IOC12-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC12-ISC2-IOC12)) """ then """ dihedral_coeff IHOY-IOC12-ISC2-IOC12 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC12-ISC3-IOC12-IHOY)) """ then """ dihedral_coeff IOC12-ISC3-IOC12-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC12-ISC3-IOC12)) """ then """ dihedral_coeff IHOY-IOC12-ISC3-IOC12 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC13-ISC2-IOC12-IHOY)) """ then """ dihedral_coeff IOC13-ISC2-IOC12-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC12-ISC2-IOC13)) """ then """ dihedral_coeff IHOY-IOC12-ISC2-IOC13 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC14-ISC3-IOC12-IHOY)) """ then """ dihedral_coeff IOC14-ISC3-IOC12-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC12-ISC3-IOC14)) """ then """ dihedral_coeff IHOY-IOC12-ISC3-IOC14 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISC3-IOC12-ISC2-IOC12)) """ then """ dihedral_coeff ISC3-IOC12-ISC2-IOC12 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC12-ISC2-IOC12-ISC3)) """ then """ dihedral_coeff IOC12-ISC2-IOC12-ISC3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISC3-IOC12-ISC2-IOC13)) """ then """ dihedral_coeff ISC3-IOC12-ISC2-IOC13 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC13-ISC2-IOC12-ISC3)) """ then """ dihedral_coeff IOC13-ISC2-IOC12-ISC3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISC3-IOC12-ISC3-IOC12)) """ then """ dihedral_coeff ISC3-IOC12-ISC3-IOC12 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC12-ISC3-IOC12-ISC3)) """ then """ dihedral_coeff IOC12-ISC3-IOC12-ISC3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISC3-IOC12-ISC3-IOC14)) """ then """ dihedral_coeff ISC3-IOC12-ISC3-IOC14 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC14-ISC3-IOC12-ISC3)) """ then """ dihedral_coeff IOC14-ISC3-IOC12-ISC3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISC2-IOC12-ISC3-IOC12)) """ then """ dihedral_coeff ISC2-IOC12-ISC3-IOC12 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC12-ISC3-IOC12-ISC2)) """ then """ dihedral_coeff IOC12-ISC3-IOC12-ISC2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISC2-IOC12-ISC3-IOC14)) """ then """ dihedral_coeff ISC2-IOC12-ISC3-IOC14 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC14-ISC3-IOC12-ISC2)) """ then """ dihedral_coeff IOC14-ISC3-IOC12-ISC2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISC2-IOC12-ISC2-IOC13)) """ then """ dihedral_coeff ISC2-IOC12-ISC2-IOC13 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC13-ISC2-IOC12-ISC2)) """ then """ dihedral_coeff IOC13-ISC2-IOC12-ISC2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISC2-IOC12-ISC2-IOC12)) """ then """ dihedral_coeff ISC2-IOC12-ISC2-IOC12 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC12-ISC2-IOC12-ISC2)) """ then """ dihedral_coeff IOC12-ISC2-IOC12-ISC2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC12-ISC3-IOC14-IHOY)) """ then """ dihedral_coeff IOC12-ISC3-IOC14-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC14-ISC3-IOC12)) """ then """ dihedral_coeff IHOY-IOC14-ISC3-IOC12 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC14-ISC2-IOC12-IHOY)) """ then """ dihedral_coeff IOC14-ISC2-IOC12-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC12-ISC2-IOC14)) """ then """ dihedral_coeff IHOY-IOC12-ISC2-IOC14 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISC4-IOC23-ISC4-IOC23)) """ then """ dihedral_coeff ISC4-IOC23-ISC4-IOC23 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC23-ISC4-IOC23-ISC4)) """ then """ dihedral_coeff IOC23-ISC4-IOC23-ISC4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC23-ISC4-IOC23-IHOY)) """ then """ dihedral_coeff IOC23-ISC4-IOC23-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC23-ISC4-IOC23)) """ then """ dihedral_coeff IHOY-IOC23-ISC4-IOC23 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC11-IOC11-IS_AN-IOC11)) """ then """ dihedral_coeff IOC11-IOC11-IS_AN-IOC11 0.000000000000000 1 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC11-IS_AN-IOC11-IOC11)) """ then """ dihedral_coeff IOC11-IS_AN-IOC11-IOC11 0.000000000000000 1 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC24-ISC4-IOC24)) """ then """ dihedral_coeff IHOY-IOC24-ISC4-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISC4-IOC24-IHOY)) """ then """ dihedral_coeff IOC24-ISC4-IOC24-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISC4-IOC23-ISC4)) """ then """ dihedral_coeff IOC24-ISC4-IOC23-ISC4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISC4-IOC23-ISC4-IOC24)) """ then """ dihedral_coeff ISC4-IOC23-ISC4-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISC4-IOC24-ISC4)) """ then """ dihedral_coeff IOC24-ISC4-IOC24-ISC4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISC4-IOC24-ISC4-IOC24)) """ then """ dihedral_coeff ISC4-IOC24-ISC4-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC23-ISC4-IOC24-IHOY)) """ then """ dihedral_coeff IOC23-ISC4-IOC24-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC24-ISC4-IOC23)) """ then """ dihedral_coeff IHOY-IOC24-ISC4-IOC23 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY7-ISY1-IOC24)) """ then """ dihedral_coeff IAY1-IOY7-ISY1-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY1-IOY7-IAY1)) """ then """ dihedral_coeff IOC24-ISY1-IOY7-IAY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY8-ISY2-IOC24)) """ then """ dihedral_coeff IAY1-IOY8-ISY2-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY2-IOY8-IAY1)) """ then """ dihedral_coeff IOC24-ISY2-IOY8-IAY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY2-ISY2-IOC24)) """ then """ dihedral_coeff ISY1-IOY2-ISY2-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY2-IOY2-ISY1)) """ then """ dihedral_coeff IOC24-ISY2-IOY2-ISY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY1-ISY2-IOC24)) """ then """ dihedral_coeff ISY1-IOY1-ISY2-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY2-IOY1-ISY1)) """ then """ dihedral_coeff IOC24-ISY2-IOY1-ISY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY1-IOY2-ISY2)) """ then """ dihedral_coeff IOC24-ISY1-IOY2-ISY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY2-ISY1-IOC24)) """ then """ dihedral_coeff ISY2-IOY2-ISY1-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY1-IOY1-ISY2)) """ then """ dihedral_coeff IOC24-ISY1-IOY1-ISY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY1-ISY1-IOC24)) """ then """ dihedral_coeff ISY2-IOY1-ISY1-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC24-ISY1-IOY7)) """ then """ dihedral_coeff IHOY-IOC24-ISY1-IOY7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-ISY1-IOC24-IHOY)) """ then """ dihedral_coeff IOY7-ISY1-IOC24-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC24-ISY1-IOY2)) """ then """ dihedral_coeff IHOY-IOC24-ISY1-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY1-IOC24-IHOY)) """ then """ dihedral_coeff IOY2-ISY1-IOC24-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC24-ISY1-IOY1)) """ then """ dihedral_coeff IHOY-IOC24-ISY1-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY1-IOC24-IHOY)) """ then """ dihedral_coeff IOY1-ISY1-IOC24-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC24-ISY2-IOY2)) """ then """ dihedral_coeff IHOY-IOC24-ISY2-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY2-IOC24-IHOY)) """ then """ dihedral_coeff IOY2-ISY2-IOC24-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY8-ISY2-IOC24)) """ then """ dihedral_coeff IAY2-IOY8-ISY2-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY2-IOY8-IAY2)) """ then """ dihedral_coeff IOC24-ISY2-IOY8-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY2-IOY3-ISY1)) """ then """ dihedral_coeff IOC24-ISY2-IOY3-ISY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY3-ISY2-IOC24)) """ then """ dihedral_coeff ISY1-IOY3-ISY2-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC24-ISY2-IOY8)) """ then """ dihedral_coeff IHOY-IOC24-ISY2-IOY8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-ISY2-IOC24-IHOY)) """ then """ dihedral_coeff IOY8-ISY2-IOC24-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC24-ISY2-IOY1)) """ then """ dihedral_coeff IHOY-IOC24-ISY2-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY2-IOC24-IHOY)) """ then """ dihedral_coeff IOY1-ISY2-IOC24-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC24-ISY2-IOY3)) """ then """ dihedral_coeff IHOY-IOC24-ISY2-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY2-IOC24-IHOY)) """ then """ dihedral_coeff IOY3-ISY2-IOC24-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY7-ISY1-IOC24)) """ then """ dihedral_coeff IAY2-IOY7-ISY1-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY1-IOY7-IAY2)) """ then """ dihedral_coeff IOC24-ISY1-IOY7-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY3-ISY1-IOC24)) """ then """ dihedral_coeff ISY2-IOY3-ISY1-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY1-IOY3-ISY2)) """ then """ dihedral_coeff IOC24-ISY1-IOY3-ISY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC24-ISY1-IOY3)) """ then """ dihedral_coeff IHOY-IOC24-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY1-IOC24-IHOY)) """ then """ dihedral_coeff IOY3-ISY1-IOC24-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY2-IOC24-IHOY)) """ then """ dihedral_coeff IOC24-ISY2-IOC24-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC24-ISY2-IOC24)) """ then """ dihedral_coeff IHOY-IOC24-ISY2-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY1-IOC24-IHOY)) """ then """ dihedral_coeff IOC24-ISY1-IOC24-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC24-ISY1-IOC24)) """ then """ dihedral_coeff IHOY-IOC24-ISY1-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY9-IHOY)) """ then """ dihedral_coeff IOY9-IAY1-IOY9-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY9-IAY1-IOY9)) """ then """ dihedral_coeff IHOY-IOY9-IAY1-IOY9 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY9-IAY2)) """ then """ dihedral_coeff IOY9-IAY1-IOY9-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY9-IAY1-IOY9)) """ then """ dihedral_coeff IAY2-IOY9-IAY1-IOY9 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY9-IAY2-IOY9)) """ then """ dihedral_coeff IAY1-IOY9-IAY2-IOY9 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY9-IAY1)) """ then """ dihedral_coeff IOY9-IAY2-IOY9-IAY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY9-IHOY)) """ then """ dihedral_coeff IOY9-IAY2-IOY9-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY9-IAY2-IOY9)) """ then """ dihedral_coeff IHOY-IOY9-IAY2-IOY9 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY1-IOY1-IAYT2)) """ then """ dihedral_coeff IOC24-ISY1-IOY1-IAYT2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY1-ISY1-IOC24)) """ then """ dihedral_coeff IAYT2-IOY1-ISY1-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY4-ISY1-IOC24)) """ then """ dihedral_coeff IAY1-IOY4-ISY1-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY1-IOY4-IAY1)) """ then """ dihedral_coeff IOC24-ISY1-IOY4-IAY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY7-IHOK)) """ then """ dihedral_coeff IOY6-IAY1-IOY7-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY7-IAY1-IOY6)) """ then """ dihedral_coeff IHOK-IOY7-IAY1-IOY6 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY7-IAY1-IOY8)) """ then """ dihedral_coeff IHOK-IOY7-IAY1-IOY8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY1-IOY7-IHOK)) """ then """ dihedral_coeff IOY8-IAY1-IOY7-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY7-IAY1-IOY9)) """ then """ dihedral_coeff IHOK-IOY7-IAY1-IOY9 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY7-IHOK)) """ then """ dihedral_coeff IOY9-IAY1-IOY7-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY7-IAY1-IOY5)) """ then """ dihedral_coeff IHOK-IOY7-IAY1-IOY5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY1-IOY7-IHOK)) """ then """ dihedral_coeff IOY5-IAY1-IOY7-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY7-IAY1-IOY4)) """ then """ dihedral_coeff IHOK-IOY7-IAY1-IOY4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY1-IOY7-IHOK)) """ then """ dihedral_coeff IOY4-IAY1-IOY7-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY1-IOY4-IMY1)) """ then """ dihedral_coeff IOC24-ISY1-IOY4-IMY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY4-ISY1-IOC24)) """ then """ dihedral_coeff IMY1-IOY4-ISY1-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY1-IOY4-IMY1)) """ then """ dihedral_coeff IOY2-ISY1-IOY4-IMY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY4-ISY1-IOY2)) """ then """ dihedral_coeff IMY1-IOY4-ISY1-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY1-IOY4-IMY1)) """ then """ dihedral_coeff IOY3-ISY1-IOY4-IMY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY4-ISY1-IOY3)) """ then """ dihedral_coeff IMY1-IOY4-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY5-ISY2-IOC24)) """ then """ dihedral_coeff IAY1-IOY5-ISY2-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY2-IOY5-IAY1)) """ then """ dihedral_coeff IOC24-ISY2-IOY5-IAY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY5-ISY2-IOC24)) """ then """ dihedral_coeff IAY2-IOY5-ISY2-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY2-IOY5-IAY2)) """ then """ dihedral_coeff IOC24-ISY2-IOY5-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY4-ISY1-IOC24)) """ then """ dihedral_coeff IAY2-IOY4-ISY1-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY1-IOY4-IAY2)) """ then """ dihedral_coeff IOC24-ISY1-IOY4-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY9-IAY2-IOY8)) """ then """ dihedral_coeff IHOK-IOY9-IAY2-IOY8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY9-IHOK)) """ then """ dihedral_coeff IOY8-IAY2-IOY9-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY9-IAY2-IOY5)) """ then """ dihedral_coeff IHOK-IOY9-IAY2-IOY5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY9-IHOK)) """ then """ dihedral_coeff IOY5-IAY2-IOY9-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY9-IAY2-IOY7)) """ then """ dihedral_coeff IHOK-IOY9-IAY2-IOY7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY9-IHOK)) """ then """ dihedral_coeff IOY7-IAY2-IOY9-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY9-IAY2-IOY6)) """ then """ dihedral_coeff IHOK-IOY9-IAY2-IOY6 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY9-IHOK)) """ then """ dihedral_coeff IOY6-IAY2-IOY9-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY9-IAY2-IOY4)) """ then """ dihedral_coeff IHOK-IOY9-IAY2-IOY4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY9-IHOK)) """ then """ dihedral_coeff IOY4-IAY2-IOY9-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-ISY1-IOC24-IHOY)) """ then """ dihedral_coeff IOY4-ISY1-IOC24-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC24-ISY1-IOY4)) """ then """ dihedral_coeff IHOY-IOC24-ISY1-IOY4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-ISY2-IOC24-IHOY)) """ then """ dihedral_coeff IOY5-ISY2-IOC24-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC24-ISY2-IOY5)) """ then """ dihedral_coeff IHOY-IOC24-ISY2-IOY5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY1-IOY3-IAYT2)) """ then """ dihedral_coeff IOC24-ISY1-IOY3-IAYT2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY3-ISY1-IOC24)) """ then """ dihedral_coeff IAYT2-IOY3-ISY1-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY2-ISY1-IOC24)) """ then """ dihedral_coeff IAYT2-IOY2-ISY1-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY1-IOY2-IAYT2)) """ then """ dihedral_coeff IOC24-ISY1-IOY2-IAYT2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAYT2-IOY2-IHOK)) """ then """ dihedral_coeff IOY5-IAYT2-IOY2-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY2-IAYT2-IOY5)) """ then """ dihedral_coeff IHOK-IOY2-IAYT2-IOY5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY2-IAYT2-IOY3)) """ then """ dihedral_coeff IHOK-IOY2-IAYT2-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-IAYT2-IOY2-IHOK)) """ then """ dihedral_coeff IOY3-IAYT2-IOY2-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY2-IAYT2-IOY1)) """ then """ dihedral_coeff IHOK-IOY2-IAYT2-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-IAYT2-IOY2-IHOK)) """ then """ dihedral_coeff IOY1-IAYT2-IOY2-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY2-IAYT2-IOY8)) """ then """ dihedral_coeff IHOK-IOY2-IAYT2-IOY8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAYT2-IOY2-IHOK)) """ then """ dihedral_coeff IOY8-IAYT2-IOY2-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOAP1-IPAP-IOAP1-IHOP)) """ then """ dihedral_coeff IOAP1-IPAP-IOAP1-IHOP 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOP-IOAP1-IPAP-IOAP1)) """ then """ dihedral_coeff IHOP-IOAP1-IPAP-IOAP1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM1-IMO1-ISM1-IMO2)) """ then """ dihedral_coeff ISM1-IMO1-ISM1-IMO2 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM1-IMO1-ISM1)) """ then """ dihedral_coeff IMO2-ISM1-IMO1-ISM1 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM1-IMO1-ISM2-IMO2)) """ then """ dihedral_coeff ISM1-IMO1-ISM2-IMO2 0.000000000000000 2 95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM2-IMO1-ISM1)) """ then """ dihedral_coeff IMO2-ISM2-IMO1-ISM1 0.000000000000000 2 95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM1-IMO1-ISM3-IMO2)) """ then """ dihedral_coeff ISM1-IMO1-ISM3-IMO2 0.000000000000000 2 42 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM3-IMO1-ISM1)) """ then """ dihedral_coeff IMO2-ISM3-IMO1-ISM1 0.000000000000000 2 42 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM1-IMO1-ISM4-IMO2)) """ then """ dihedral_coeff ISM1-IMO1-ISM4-IMO2 0.000000000000000 2 -27 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM4-IMO1-ISM1)) """ then """ dihedral_coeff IMO2-ISM4-IMO1-ISM1 0.000000000000000 2 -27 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM1-IMO2-ISM1-IMO1)) """ then """ dihedral_coeff ISM1-IMO2-ISM1-IMO1 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM1-IMO2-ISM1)) """ then """ dihedral_coeff IMO1-ISM1-IMO2-ISM1 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM1-IMO2-ISM2-IMO1)) """ then """ dihedral_coeff ISM1-IMO2-ISM2-IMO1 0.000000000000000 2 180 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM2-IMO2-ISM1)) """ then """ dihedral_coeff IMO1-ISM2-IMO2-ISM1 0.000000000000000 2 180 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM1-IMO2-ISM3-IMO1)) """ then """ dihedral_coeff ISM1-IMO2-ISM3-IMO1 0.000000000000000 2 -42 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM3-IMO2-ISM1)) """ then """ dihedral_coeff IMO1-ISM3-IMO2-ISM1 0.000000000000000 2 -42 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM1-IMO2-ISM4-IMO1)) """ then """ dihedral_coeff ISM1-IMO2-ISM4-IMO1 0.000000000000000 2 -112 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM4-IMO2-ISM1)) """ then """ dihedral_coeff IMO1-ISM4-IMO2-ISM1 0.000000000000000 2 -112 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM2-IMO1-ISM1-IMO2)) """ then """ dihedral_coeff ISM2-IMO1-ISM1-IMO2 0.000000000000000 2 180 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM1-IMO1-ISM2)) """ then """ dihedral_coeff IMO2-ISM1-IMO1-ISM2 0.000000000000000 2 180 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM2-IMO1-ISM2-IMO2)) """ then """ dihedral_coeff ISM2-IMO1-ISM2-IMO2 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM2-IMO1-ISM2)) """ then """ dihedral_coeff IMO2-ISM2-IMO1-ISM2 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM2-IMO1-ISM3-IMO2)) """ then """ dihedral_coeff ISM2-IMO1-ISM3-IMO2 0.000000000000000 2 112 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM3-IMO1-ISM2)) """ then """ dihedral_coeff IMO2-ISM3-IMO1-ISM2 0.000000000000000 2 112 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM2-IMO1-ISM4-IMO2)) """ then """ dihedral_coeff ISM2-IMO1-ISM4-IMO2 0.000000000000000 2 42 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM4-IMO1-ISM2)) """ then """ dihedral_coeff IMO2-ISM4-IMO1-ISM2 0.000000000000000 2 42 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM2-IMO2-ISM1-IMO1)) """ then """ dihedral_coeff ISM2-IMO2-ISM1-IMO1 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM1-IMO2-ISM2)) """ then """ dihedral_coeff IMO1-ISM1-IMO2-ISM2 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM2-IMO2-ISM2-IMO1)) """ then """ dihedral_coeff ISM2-IMO2-ISM2-IMO1 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM2-IMO2-ISM2)) """ then """ dihedral_coeff IMO1-ISM2-IMO2-ISM2 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM2-IMO2-ISM3-IMO1)) """ then """ dihedral_coeff ISM2-IMO2-ISM3-IMO1 0.000000000000000 2 27 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM3-IMO2-ISM2)) """ then """ dihedral_coeff IMO1-ISM3-IMO2-ISM2 0.000000000000000 2 27 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM2-IMO2-ISM4-IMO1)) """ then """ dihedral_coeff ISM2-IMO2-ISM4-IMO1 0.000000000000000 2 -42 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM4-IMO2-ISM2)) """ then """ dihedral_coeff IMO1-ISM4-IMO2-ISM2 0.000000000000000 2 -42 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM3-IMO1-ISM1-IMO2)) """ then """ dihedral_coeff ISM3-IMO1-ISM1-IMO2 0.000000000000000 2 -42 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM1-IMO1-ISM3)) """ then """ dihedral_coeff IMO2-ISM1-IMO1-ISM3 0.000000000000000 2 -42 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM3-IMO1-ISM2-IMO2)) """ then """ dihedral_coeff ISM3-IMO1-ISM2-IMO2 0.000000000000000 2 27 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM2-IMO1-ISM3)) """ then """ dihedral_coeff IMO2-ISM2-IMO1-ISM3 0.000000000000000 2 27 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM3-IMO1-ISM3-IMO2)) """ then """ dihedral_coeff ISM3-IMO1-ISM3-IMO2 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM3-IMO1-ISM3)) """ then """ dihedral_coeff IMO2-ISM3-IMO1-ISM3 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM3-IMO1-ISM4-IMO2)) """ then """ dihedral_coeff ISM3-IMO1-ISM4-IMO2 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM4-IMO1-ISM3)) """ then """ dihedral_coeff IMO2-ISM4-IMO1-ISM3 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM3-IMO2-ISM1-IMO1)) """ then """ dihedral_coeff ISM3-IMO2-ISM1-IMO1 0.000000000000000 2 42 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM1-IMO2-ISM3)) """ then """ dihedral_coeff IMO1-ISM1-IMO2-ISM3 0.000000000000000 2 42 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM3-IMO2-ISM2-IMO1)) """ then """ dihedral_coeff ISM3-IMO2-ISM2-IMO1 0.000000000000000 2 112 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM2-IMO2-ISM3)) """ then """ dihedral_coeff IMO1-ISM2-IMO2-ISM3 0.000000000000000 2 112 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM3-IMO2-ISM3-IMO1)) """ then """ dihedral_coeff ISM3-IMO2-ISM3-IMO1 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM3-IMO2-ISM3)) """ then """ dihedral_coeff IMO1-ISM3-IMO2-ISM3 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM3-IMO2-ISM4-IMO1)) """ then """ dihedral_coeff ISM3-IMO2-ISM4-IMO1 0.000000000000000 2 -180 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM4-IMO2-ISM3)) """ then """ dihedral_coeff IMO1-ISM4-IMO2-ISM3 0.000000000000000 2 -180 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM4-IMO1-ISM1-IMO2)) """ then """ dihedral_coeff ISM4-IMO1-ISM1-IMO2 0.000000000000000 2 -112 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM1-IMO1-ISM4)) """ then """ dihedral_coeff IMO2-ISM1-IMO1-ISM4 0.000000000000000 2 -112 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM4-IMO1-ISM2-IMO2)) """ then """ dihedral_coeff ISM4-IMO1-ISM2-IMO2 0.000000000000000 2 -42 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM2-IMO1-ISM4)) """ then """ dihedral_coeff IMO2-ISM2-IMO1-ISM4 0.000000000000000 2 -42 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM4-IMO1-ISM3-IMO2)) """ then """ dihedral_coeff ISM4-IMO1-ISM3-IMO2 0.000000000000000 2 -180 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM3-IMO1-ISM4)) """ then """ dihedral_coeff IMO2-ISM3-IMO1-ISM4 0.000000000000000 2 -180 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM4-IMO1-ISM4-IMO2)) """ then """ dihedral_coeff ISM4-IMO1-ISM4-IMO2 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM4-IMO1-ISM4)) """ then """ dihedral_coeff IMO2-ISM4-IMO1-ISM4 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM4-IMO2-ISM1-IMO1)) """ then """ dihedral_coeff ISM4-IMO2-ISM1-IMO1 0.000000000000000 2 -27 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM1-IMO2-ISM4)) """ then """ dihedral_coeff IMO1-ISM1-IMO2-ISM4 0.000000000000000 2 -27 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM4-IMO2-ISM2-IMO1)) """ then """ dihedral_coeff ISM4-IMO2-ISM2-IMO1 0.000000000000000 2 42 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM2-IMO2-ISM4)) """ then """ dihedral_coeff IMO1-ISM2-IMO2-ISM4 0.000000000000000 2 42 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM4-IMO2-ISM3-IMO1)) """ then """ dihedral_coeff ISM4-IMO2-ISM3-IMO1 0.000000000000000 2 95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM3-IMO2-ISM4)) """ then """ dihedral_coeff IMO1-ISM3-IMO2-ISM4 0.000000000000000 2 95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM4-IMO2-ISM4-IMO1)) """ then """ dihedral_coeff ISM4-IMO2-ISM4-IMO1 0.000000000000000 2 95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM4-IMO2-ISM4)) """ then """ dihedral_coeff IMO1-ISM4-IMO2-ISM4 0.000000000000000 2 95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM1-IMO1-ISM1-IMO1)) """ then """ dihedral_coeff ISM1-IMO1-ISM1-IMO1 0.000000000000000 2 -180 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM1-IMO1-ISM1)) """ then """ dihedral_coeff IMO1-ISM1-IMO1-ISM1 0.000000000000000 2 -180 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM1-IMO1-ISM2-IMO1)) """ then """ dihedral_coeff ISM1-IMO1-ISM2-IMO1 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM2-IMO1-ISM1)) """ then """ dihedral_coeff IMO1-ISM2-IMO1-ISM1 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM1-IMO1-ISM3-IMO1)) """ then """ dihedral_coeff ISM1-IMO1-ISM3-IMO1 0.000000000000000 2 112 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM3-IMO1-ISM1)) """ then """ dihedral_coeff IMO1-ISM3-IMO1-ISM1 0.000000000000000 2 112 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM1-IMO1-ISM4-IMO1)) """ then """ dihedral_coeff ISM1-IMO1-ISM4-IMO1 0.000000000000000 2 -27 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM4-IMO1-ISM1)) """ then """ dihedral_coeff IMO1-ISM4-IMO1-ISM1 0.000000000000000 2 -27 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM2-IMO1-ISM1-IMO1)) """ then """ dihedral_coeff ISM2-IMO1-ISM1-IMO1 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM1-IMO1-ISM2)) """ then """ dihedral_coeff IMO1-ISM1-IMO1-ISM2 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM2-IMO1-ISM2-IMO1)) """ then """ dihedral_coeff ISM2-IMO1-ISM2-IMO1 0.000000000000000 2 -180 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM2-IMO1-ISM2)) """ then """ dihedral_coeff IMO1-ISM2-IMO1-ISM2 0.000000000000000 2 -180 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM2-IMO1-ISM3-IMO1)) """ then """ dihedral_coeff ISM2-IMO1-ISM3-IMO1 0.000000000000000 2 27 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM3-IMO1-ISM2)) """ then """ dihedral_coeff IMO1-ISM3-IMO1-ISM2 0.000000000000000 2 27 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM2-IMO1-ISM4-IMO1)) """ then """ dihedral_coeff ISM2-IMO1-ISM4-IMO1 0.000000000000000 2 42 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM4-IMO1-ISM2)) """ then """ dihedral_coeff IMO1-ISM4-IMO1-ISM2 0.000000000000000 2 42 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM3-IMO1-ISM1-IMO1)) """ then """ dihedral_coeff ISM3-IMO1-ISM1-IMO1 0.000000000000000 2 -112 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM1-IMO1-ISM3)) """ then """ dihedral_coeff IMO1-ISM1-IMO1-ISM3 0.000000000000000 2 -112 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM3-IMO1-ISM2-IMO1)) """ then """ dihedral_coeff ISM3-IMO1-ISM2-IMO1 0.000000000000000 2 -27 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM2-IMO1-ISM3)) """ then """ dihedral_coeff IMO1-ISM2-IMO1-ISM3 0.000000000000000 2 -27 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM3-IMO1-ISM3-IMO1)) """ then """ dihedral_coeff ISM3-IMO1-ISM3-IMO1 0.000000000000000 2 180 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM3-IMO1-ISM3)) """ then """ dihedral_coeff IMO1-ISM3-IMO1-ISM3 0.000000000000000 2 180 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM3-IMO1-ISM4-IMO1)) """ then """ dihedral_coeff ISM3-IMO1-ISM4-IMO1 0.000000000000000 2 95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM4-IMO1-ISM3)) """ then """ dihedral_coeff IMO1-ISM4-IMO1-ISM3 0.000000000000000 2 95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM4-IMO1-ISM1-IMO1)) """ then """ dihedral_coeff ISM4-IMO1-ISM1-IMO1 0.000000000000000 2 -27 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM1-IMO1-ISM4)) """ then """ dihedral_coeff IMO1-ISM1-IMO1-ISM4 0.000000000000000 2 -27 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM4-IMO1-ISM2-IMO1)) """ then """ dihedral_coeff ISM4-IMO1-ISM2-IMO1 0.000000000000000 2 -42 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM2-IMO1-ISM4)) """ then """ dihedral_coeff IMO1-ISM2-IMO1-ISM4 0.000000000000000 2 -42 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM4-IMO1-ISM3-IMO1)) """ then """ dihedral_coeff ISM4-IMO1-ISM3-IMO1 0.000000000000000 2 95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM3-IMO1-ISM4)) """ then """ dihedral_coeff IMO1-ISM3-IMO1-ISM4 0.000000000000000 2 95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM4-IMO1-ISM4-IMO1)) """ then """ dihedral_coeff ISM4-IMO1-ISM4-IMO1 0.000000000000000 2 180 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM4-IMO1-ISM4)) """ then """ dihedral_coeff IMO1-ISM4-IMO1-ISM4 0.000000000000000 2 180 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM1-IMO2-ISM1-IMO2)) """ then """ dihedral_coeff ISM1-IMO2-ISM1-IMO2 0.000000000000000 2 -180 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM1-IMO2-ISM1)) """ then """ dihedral_coeff IMO2-ISM1-IMO2-ISM1 0.000000000000000 2 -180 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM1-IMO2-ISM2-IMO2)) """ then """ dihedral_coeff ISM1-IMO2-ISM2-IMO2 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM2-IMO2-ISM1)) """ then """ dihedral_coeff IMO2-ISM2-IMO2-ISM1 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM1-IMO2-ISM3-IMO2)) """ then """ dihedral_coeff ISM1-IMO2-ISM3-IMO2 0.000000000000000 2 -112 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM3-IMO2-ISM1)) """ then """ dihedral_coeff IMO2-ISM3-IMO2-ISM1 0.000000000000000 2 -112 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM1-IMO2-ISM4-IMO2)) """ then """ dihedral_coeff ISM1-IMO2-ISM4-IMO2 0.000000000000000 2 27 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM4-IMO2-ISM1)) """ then """ dihedral_coeff IMO2-ISM4-IMO2-ISM1 0.000000000000000 2 27 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM2-IMO2-ISM1-IMO2)) """ then """ dihedral_coeff ISM2-IMO2-ISM1-IMO2 0.000000000000000 2 95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM1-IMO2-ISM2)) """ then """ dihedral_coeff IMO2-ISM1-IMO2-ISM2 0.000000000000000 2 95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM2-IMO2-ISM2-IMO2)) """ then """ dihedral_coeff ISM2-IMO2-ISM2-IMO2 0.000000000000000 2 -180 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM2-IMO2-ISM2)) """ then """ dihedral_coeff IMO2-ISM2-IMO2-ISM2 0.000000000000000 2 -180 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM2-IMO2-ISM3-IMO2)) """ then """ dihedral_coeff ISM2-IMO2-ISM3-IMO2 0.000000000000000 2 27 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM3-IMO2-ISM2)) """ then """ dihedral_coeff IMO2-ISM3-IMO2-ISM2 0.000000000000000 2 27 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM2-IMO2-ISM4-IMO2)) """ then """ dihedral_coeff ISM2-IMO2-ISM4-IMO2 0.000000000000000 2 -42 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM4-IMO2-ISM2)) """ then """ dihedral_coeff IMO2-ISM4-IMO2-ISM2 0.000000000000000 2 -42 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM3-IMO2-ISM1-IMO2)) """ then """ dihedral_coeff ISM3-IMO2-ISM1-IMO2 0.000000000000000 2 42 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM1-IMO2-ISM3)) """ then """ dihedral_coeff IMO2-ISM1-IMO2-ISM3 0.000000000000000 2 42 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM3-IMO2-ISM2-IMO2)) """ then """ dihedral_coeff ISM3-IMO2-ISM2-IMO2 0.000000000000000 2 27 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM2-IMO2-ISM3)) """ then """ dihedral_coeff IMO2-ISM2-IMO2-ISM3 0.000000000000000 2 27 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM3-IMO2-ISM3-IMO2)) """ then """ dihedral_coeff ISM3-IMO2-ISM3-IMO2 0.000000000000000 2 180 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM3-IMO2-ISM3)) """ then """ dihedral_coeff IMO2-ISM3-IMO2-ISM3 0.000000000000000 2 180 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM3-IMO2-ISM4-IMO2)) """ then """ dihedral_coeff ISM3-IMO2-ISM4-IMO2 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM4-IMO2-ISM3)) """ then """ dihedral_coeff IMO2-ISM4-IMO2-ISM3 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM4-IMO2-ISM1-IMO2)) """ then """ dihedral_coeff ISM4-IMO2-ISM1-IMO2 0.000000000000000 2 27 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM1-IMO2-ISM4)) """ then """ dihedral_coeff IMO2-ISM1-IMO2-ISM4 0.000000000000000 2 27 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM4-IMO2-ISM2-IMO2)) """ then """ dihedral_coeff ISM4-IMO2-ISM2-IMO2 0.000000000000000 2 42 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM2-IMO2-ISM4)) """ then """ dihedral_coeff IMO2-ISM2-IMO2-ISM4 0.000000000000000 2 42 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM4-IMO2-ISM3-IMO2)) """ then """ dihedral_coeff ISM4-IMO2-ISM3-IMO2 0.000000000000000 2 95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM3-IMO2-ISM4)) """ then """ dihedral_coeff IMO2-ISM3-IMO2-ISM4 0.000000000000000 2 95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM4-IMO2-ISM4-IMO2)) """ then """ dihedral_coeff ISM4-IMO2-ISM4-IMO2 0.000000000000000 2 180 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM4-IMO2-ISM4)) """ then """ dihedral_coeff IMO2-ISM4-IMO2-ISM4 0.000000000000000 2 180 0.000000000000000 """ if """ $(is_typelabel(dihedral,ICG1-ICG1-ICG1-ICG1)) """ then """ dihedral_coeff ICG1-ICG1-ICG1-ICG1 24.000000000000000 2 180 0.000000000000000 """ if """ $(is_typelabel(dihedral,ICGE-ICG1-ICG1-ICGE)) """ then """ dihedral_coeff ICGE-ICG1-ICG1-ICGE 0.000000000000000 2 180 0.000000000000000 """ if """ $(is_typelabel(dihedral,ICGE-ICG1-ICG1-ICG1)) """ then """ dihedral_coeff ICGE-ICG1-ICG1-ICG1 0.000000000000000 2 180 0.000000000000000 """ if """ $(is_typelabel(dihedral,ICG1-ICG1-ICG1-ICGE)) """ then """ dihedral_coeff ICG1-ICG1-ICG1-ICGE 0.000000000000000 2 180 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW3-IW2-ISW1)) """ then """ dihedral_coeff IW1-ISW3-IW2-ISW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW1-IW2-ISW3-IW1)) """ then """ dihedral_coeff ISW1-IW2-ISW3-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW3-IW2-ISW4)) """ then """ dihedral_coeff IW1-ISW3-IW2-ISW4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW4-IW2-ISW3-IW1)) """ then """ dihedral_coeff ISW4-IW2-ISW3-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW3-IW2-ISW2)) """ then """ dihedral_coeff IW1-ISW3-IW2-ISW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW2-IW2-ISW3-IW1)) """ then """ dihedral_coeff ISW2-IW2-ISW3-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW1-IW2-ISW3)) """ then """ dihedral_coeff IW1-ISW1-IW2-ISW3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW3-IW2-ISW1-IW1)) """ then """ dihedral_coeff ISW3-IW2-ISW1-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW1-IW2-ISW4)) """ then """ dihedral_coeff IW1-ISW1-IW2-ISW4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW4-IW2-ISW1-IW1)) """ then """ dihedral_coeff ISW4-IW2-ISW1-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW1-IW2-ISW2)) """ then """ dihedral_coeff IW1-ISW1-IW2-ISW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW2-IW2-ISW1-IW1)) """ then """ dihedral_coeff ISW2-IW2-ISW1-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW3-IW1-ISW1-IW2)) """ then """ dihedral_coeff ISW3-IW1-ISW1-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW1-IW1-ISW3)) """ then """ dihedral_coeff IW2-ISW1-IW1-ISW3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW1-IW1-ISW3-IW2)) """ then """ dihedral_coeff ISW1-IW1-ISW3-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW3-IW1-ISW1)) """ then """ dihedral_coeff IW2-ISW3-IW1-ISW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW3-IW1-ISW1)) """ then """ dihedral_coeff IW1-ISW3-IW1-ISW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW1-IW1-ISW3-IW1)) """ then """ dihedral_coeff ISW1-IW1-ISW3-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW3-IW1-ISW3)) """ then """ dihedral_coeff IW1-ISW3-IW1-ISW3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW3-IW1-ISW3-IW1)) """ then """ dihedral_coeff ISW3-IW1-ISW3-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW3-IW1-ISW4)) """ then """ dihedral_coeff IW1-ISW3-IW1-ISW4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW4-IW1-ISW3-IW1)) """ then """ dihedral_coeff ISW4-IW1-ISW3-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW3-IW1-ISW2)) """ then """ dihedral_coeff IW1-ISW3-IW1-ISW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW2-IW1-ISW3-IW1)) """ then """ dihedral_coeff ISW2-IW1-ISW3-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW1-IW1-ISW3)) """ then """ dihedral_coeff IW1-ISW1-IW1-ISW3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW3-IW1-ISW1-IW1)) """ then """ dihedral_coeff ISW3-IW1-ISW1-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW1-IW1-ISW1)) """ then """ dihedral_coeff IW1-ISW1-IW1-ISW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW1-IW1-ISW1-IW1)) """ then """ dihedral_coeff ISW1-IW1-ISW1-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW1-IW1-ISW4)) """ then """ dihedral_coeff IW1-ISW1-IW1-ISW4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW4-IW1-ISW1-IW1)) """ then """ dihedral_coeff ISW4-IW1-ISW1-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW1-IW1-ISW2)) """ then """ dihedral_coeff IW1-ISW1-IW1-ISW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW2-IW1-ISW1-IW1)) """ then """ dihedral_coeff ISW2-IW1-ISW1-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW4-IW2-ISW3)) """ then """ dihedral_coeff IW1-ISW4-IW2-ISW3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW3-IW2-ISW4-IW1)) """ then """ dihedral_coeff ISW3-IW2-ISW4-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW4-IW2-ISW1)) """ then """ dihedral_coeff IW1-ISW4-IW2-ISW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW1-IW2-ISW4-IW1)) """ then """ dihedral_coeff ISW1-IW2-ISW4-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW4-IW2-ISW2)) """ then """ dihedral_coeff IW1-ISW4-IW2-ISW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW2-IW2-ISW4-IW1)) """ then """ dihedral_coeff ISW2-IW2-ISW4-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW4-IW2-ISW4)) """ then """ dihedral_coeff IW1-ISW4-IW2-ISW4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW4-IW2-ISW4-IW1)) """ then """ dihedral_coeff ISW4-IW2-ISW4-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW2-IW2-ISW3)) """ then """ dihedral_coeff IW1-ISW2-IW2-ISW3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW3-IW2-ISW2-IW1)) """ then """ dihedral_coeff ISW3-IW2-ISW2-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW2-IW2-ISW1)) """ then """ dihedral_coeff IW1-ISW2-IW2-ISW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW1-IW2-ISW2-IW1)) """ then """ dihedral_coeff ISW1-IW2-ISW2-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW2-IW2-ISW4)) """ then """ dihedral_coeff IW1-ISW2-IW2-ISW4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW4-IW2-ISW2-IW1)) """ then """ dihedral_coeff ISW4-IW2-ISW2-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW2-IW2-ISW2)) """ then """ dihedral_coeff IW1-ISW2-IW2-ISW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW2-IW2-ISW2-IW1)) """ then """ dihedral_coeff ISW2-IW2-ISW2-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW3-IW1-ISW3-IW2)) """ then """ dihedral_coeff ISW3-IW1-ISW3-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW3-IW1-ISW3)) """ then """ dihedral_coeff IW2-ISW3-IW1-ISW3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW3-IW1-ISW4-IW2)) """ then """ dihedral_coeff ISW3-IW1-ISW4-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW4-IW1-ISW3)) """ then """ dihedral_coeff IW2-ISW4-IW1-ISW3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW3-IW1-ISW2-IW2)) """ then """ dihedral_coeff ISW3-IW1-ISW2-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW2-IW1-ISW3)) """ then """ dihedral_coeff IW2-ISW2-IW1-ISW3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW3-IW2-ISW4-IW2)) """ then """ dihedral_coeff ISW3-IW2-ISW4-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW4-IW2-ISW3)) """ then """ dihedral_coeff IW2-ISW4-IW2-ISW3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW3-IW2-ISW2-IW2)) """ then """ dihedral_coeff ISW3-IW2-ISW2-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW2-IW2-ISW3)) """ then """ dihedral_coeff IW2-ISW2-IW2-ISW3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW1-IW1-ISW1-IW2)) """ then """ dihedral_coeff ISW1-IW1-ISW1-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW1-IW1-ISW1)) """ then """ dihedral_coeff IW2-ISW1-IW1-ISW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW1-IW1-ISW4-IW2)) """ then """ dihedral_coeff ISW1-IW1-ISW4-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW4-IW1-ISW1)) """ then """ dihedral_coeff IW2-ISW4-IW1-ISW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW1-IW1-ISW2-IW2)) """ then """ dihedral_coeff ISW1-IW1-ISW2-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW2-IW1-ISW1)) """ then """ dihedral_coeff IW2-ISW2-IW1-ISW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW1-IW2-ISW4-IW2)) """ then """ dihedral_coeff ISW1-IW2-ISW4-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW4-IW2-ISW1)) """ then """ dihedral_coeff IW2-ISW4-IW2-ISW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW1-IW2-ISW2-IW2)) """ then """ dihedral_coeff ISW1-IW2-ISW2-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW2-IW2-ISW1)) """ then """ dihedral_coeff IW2-ISW2-IW2-ISW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW3-IW1-ISW4)) """ then """ dihedral_coeff IW2-ISW3-IW1-ISW4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW4-IW1-ISW3-IW2)) """ then """ dihedral_coeff ISW4-IW1-ISW3-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW3-IW1-ISW2)) """ then """ dihedral_coeff IW2-ISW3-IW1-ISW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW2-IW1-ISW3-IW2)) """ then """ dihedral_coeff ISW2-IW1-ISW3-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW1-IW1-ISW4)) """ then """ dihedral_coeff IW2-ISW1-IW1-ISW4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW4-IW1-ISW1-IW2)) """ then """ dihedral_coeff ISW4-IW1-ISW1-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW1-IW1-ISW2)) """ then """ dihedral_coeff IW2-ISW1-IW1-ISW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW2-IW1-ISW1-IW2)) """ then """ dihedral_coeff ISW2-IW1-ISW1-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW4-IW2-ISW2)) """ then """ dihedral_coeff IW2-ISW4-IW2-ISW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW2-IW2-ISW4-IW2)) """ then """ dihedral_coeff ISW2-IW2-ISW4-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW4-IW2-ISW4)) """ then """ dihedral_coeff IW2-ISW4-IW2-ISW4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW4-IW2-ISW4-IW2)) """ then """ dihedral_coeff ISW4-IW2-ISW4-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW4-IW1-ISW2)) """ then """ dihedral_coeff IW2-ISW4-IW1-ISW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW2-IW1-ISW4-IW2)) """ then """ dihedral_coeff ISW2-IW1-ISW4-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW2-IW2-ISW4)) """ then """ dihedral_coeff IW2-ISW2-IW2-ISW4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW4-IW2-ISW2-IW2)) """ then """ dihedral_coeff ISW4-IW2-ISW2-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW2-IW2-ISW2)) """ then """ dihedral_coeff IW2-ISW2-IW2-ISW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW2-IW2-ISW2-IW2)) """ then """ dihedral_coeff ISW2-IW2-ISW2-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW2-IW1-ISW4)) """ then """ dihedral_coeff IW2-ISW2-IW1-ISW4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW4-IW1-ISW2-IW2)) """ then """ dihedral_coeff ISW4-IW1-ISW2-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW2-IW2-ISW1-IW2)) """ then """ dihedral_coeff ISW2-IW2-ISW1-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW1-IW2-ISW2)) """ then """ dihedral_coeff IW2-ISW1-IW2-ISW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW2-IW2-ISW3-IW2)) """ then """ dihedral_coeff ISW2-IW2-ISW3-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW3-IW2-ISW2)) """ then """ dihedral_coeff IW2-ISW3-IW2-ISW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW1-IW2-ISW3-IW2)) """ then """ dihedral_coeff ISW1-IW2-ISW3-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW3-IW2-ISW1)) """ then """ dihedral_coeff IW2-ISW3-IW2-ISW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW4-IW2-ISW1-IW2)) """ then """ dihedral_coeff ISW4-IW2-ISW1-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW1-IW2-ISW4)) """ then """ dihedral_coeff IW2-ISW1-IW2-ISW4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW4-IW2-ISW3-IW2)) """ then """ dihedral_coeff ISW4-IW2-ISW3-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW3-IW2-ISW4)) """ then """ dihedral_coeff IW2-ISW3-IW2-ISW4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW1-IW2-ISW3)) """ then """ dihedral_coeff IW2-ISW1-IW2-ISW3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW3-IW2-ISW1-IW2)) """ then """ dihedral_coeff ISW3-IW2-ISW1-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,COO-OCO2-COO-OCO2)) """ then """ dihedral_coeff COO-OCO2-COO-OCO2 0.000000000000000 2 180 0.000000000000000 """ if """ $(is_typelabel(dihedral,OCO2-COO-OCO2-COO)) """ then """ dihedral_coeff OCO2-COO-OCO2-COO 0.000000000000000 2 180 0.000000000000000 """ if """ $(is_typelabel(dihedral,COO-OCO1-COO-OCO1)) """ then """ dihedral_coeff COO-OCO1-COO-OCO1 0.000000000000000 2 180 0.000000000000000 """ if """ $(is_typelabel(dihedral,OCO1-COO-OCO1-COO)) """ then """ dihedral_coeff OCO1-COO-OCO1-COO 0.000000000000000 2 180 0.000000000000000 """ #=== END kim interactions ==================================== timestep $(0.00025*v__u_time) timestep 0.24999999999999997224 # Set up variables that are in metal units regardless of model's native units variable fmax_eVperA equal fmax/${_u_force} variable fmax_eVperA equal fmax/23.0605480120695 variable delx_A equal (xhi-xlo)/${_u_distance} variable delx_A equal (xhi-xlo)/1 variable dely_A equal (yhi-ylo)/${_u_distance} variable dely_A equal (yhi-ylo)/1 variable delz_A equal (zhi-zlo)/${_u_distance} variable delz_A equal (zhi-zlo)/1 variable xy_A equal xy/${_u_distance} variable xy_A equal xy/1 variable xz_A equal xz/${_u_distance} variable xz_A equal xz/1 variable yz_A equal yz/${_u_distance} variable yz_A equal yz/1 variable E_eV equal pe/${_u_energy} # Note that we will use thermo_modify norm yes later, so this is automatically per atom variable E_eV equal pe/23.0605480120695 variable pxx_bar equal pxx/${_u_pressure} variable pxx_bar equal pxx/0.986923266716013 variable pyy_bar equal pyy/${_u_pressure} variable pyy_bar equal pyy/0.986923266716013 variable pzz_bar equal pzz/${_u_pressure} variable pzz_bar equal pzz/0.986923266716013 variable pxy_bar equal pxy/${_u_pressure} variable pxy_bar equal pxy/0.986923266716013 variable pyz_bar equal pyz/${_u_pressure} variable pyz_bar equal pyz/0.986923266716013 variable pxz_bar equal pxz/${_u_pressure} variable pxz_bar equal pxz/0.986923266716013 thermo 1000 thermo_style custom step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar pe pxx pyy pzz pxy pxz pyz thermo_modify norm yes # Do a sequence of minimizations alternating between box minimization and # minimization of internal atom positions variable num loop 1 100 label minloop print "===========================" =========================== print "Minimization iteration: ${num} " Minimization iteration: 1 print "===========================" =========================== # Perform an isotropic energy scan variable xlo_orig string $(xlo) variable xlo_orig string -5.6779999999999999361 variable xhi_orig string $(xhi) variable xhi_orig string 5.6779999999999999361 variable ylo_orig string $(ylo) variable ylo_orig string -7.606499999999999595 variable yhi_orig string $(yhi) variable yhi_orig string 7.606499999999999595 variable zlo_orig string $(zlo) variable zlo_orig string -5.7389000000000001123 variable zhi_orig string $(zhi) variable zhi_orig string 5.7389000000000001123 variable xy_orig string $(xy) variable xy_orig string 0 variable xz_orig string $(xz) variable xz_orig string 0 variable yz_orig string $(yz) variable yz_orig string 0 variable minpress string 1e99 variable currscale equal 1+v_scalestep*(v_stepnum) variable stepnum loop -20 20 variable scalestep string 2.5e-4 label startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6496100000000000207 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6496100000000000207 5.6496100000000000207 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6496100000000000207 5.6496100000000000207 y final -7.5684674999999996814 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6496100000000000207 5.6496100000000000207 y final -7.5684674999999996814 7.5684674999999996814 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6496100000000000207 5.6496100000000000207 y final -7.5684674999999996814 7.5684674999999996814 z final -5.710205499999999823 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6496100000000000207 5.6496100000000000207 y final -7.5684674999999996814 7.5684674999999996814 z final -5.710205499999999823 5.710205499999999823 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6496100000000000207 5.6496100000000000207 y final -7.5684674999999996814 7.5684674999999996814 z final -5.710205499999999823 5.710205499999999823 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6496100000000000207 5.6496100000000000207 y final -7.5684674999999996814 7.5684674999999996814 z final -5.710205499999999823 5.710205499999999823 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6496100000000000207 5.6496100000000000207 y final -7.5684674999999996814 7.5684674999999996814 z final -5.710205499999999823 5.710205499999999823 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.64961 -7.6065 -5.7389) to (5.64961 7.6065 5.7389) with tilt (0 0 0) triclinic box = (-5.64961 -7.5684675 -5.7389) to (5.64961 7.5684675 5.7389) with tilt (0 0 0) triclinic box = (-5.64961 -7.5684675 -5.7102055) to (5.64961 7.5684675 5.7102055) with tilt (0 0 0) triclinic box = (-5.64961 -7.5684675 -5.7102055) to (5.64961 7.5684675 5.7102055) with tilt (0 0 0) triclinic box = (-5.64961 -7.5684675 -5.7102055) to (5.64961 7.5684675 5.7102055) with tilt (0 0 0) triclinic box = (-5.64961 -7.5684675 -5.7102055) to (5.64961 7.5684675 5.7102055) 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) = 0.29047356 grid = 16 20 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00023880382 estimated relative force accuracy = 7.191506e-07 using double precision KISS FFT 3d grid and FFT values/proc = 14283 5120 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 14 ghost atom cutoff = 14 binsize = 7, bins = 2 3 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 Per MPI rank memory allocation (min/avg/max) = 10.26 | 10.26 | 10.26 Mbytes Step v_fmax_eVperA v_E_eV v_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 10.26995 -1.7550153 122260.5 129806 25448.626 6473.4362 74842.182 -17793.606 -40.471614 120661.73 128108.56 25115.841 6388.7848 73863.491 -17560.924 Loop time of 1.122e-06 on 1 procs for 0 steps with 192 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 | | 1.122e-06 | | |100.00 Nlocal: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6337 ave 6337 max 6337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108336 ave 108336 max 108336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108336 Ave neighs/atom = 564.25 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 91295.378122275214992 variable argminscale string $(v_currscale) variable argminscale string 0.99499999999999999556 variable argminstep string $(v_stepnum) variable argminstep string -20 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6510294999999999277 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6510294999999999277 5.6510294999999999277 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6510294999999999277 5.6510294999999999277 y final -7.5703691249999991442 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6510294999999999277 5.6510294999999999277 y final -7.5703691249999991442 7.5703691249999991442 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6510294999999999277 5.6510294999999999277 y final -7.5703691249999991442 7.5703691249999991442 z final -5.7116402250000000151 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6510294999999999277 5.6510294999999999277 y final -7.5703691249999991442 7.5703691249999991442 z final -5.7116402250000000151 5.7116402250000000151 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6510294999999999277 5.6510294999999999277 y final -7.5703691249999991442 7.5703691249999991442 z final -5.7116402250000000151 5.7116402250000000151 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6510294999999999277 5.6510294999999999277 y final -7.5703691249999991442 7.5703691249999991442 z final -5.7116402250000000151 5.7116402250000000151 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6510294999999999277 5.6510294999999999277 y final -7.5703691249999991442 7.5703691249999991442 z final -5.7116402250000000151 5.7116402250000000151 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6510295 -7.5684675 -5.7102055) to (5.6510295 7.5684675 5.7102055) with tilt (0 0 0) triclinic box = (-5.6510295 -7.5703691 -5.7102055) to (5.6510295 7.5703691 5.7102055) with tilt (0 0 0) triclinic box = (-5.6510295 -7.5703691 -5.7116402) to (5.6510295 7.5703691 5.7116402) with tilt (0 0 0) triclinic box = (-5.6510295 -7.5703691 -5.7116402) to (5.6510295 7.5703691 5.7116402) with tilt (0 0 0) triclinic box = (-5.6510295 -7.5703691 -5.7116402) to (5.6510295 7.5703691 5.7116402) with tilt (0 0 0) triclinic box = (-5.6510295 -7.5703691 -5.7116402) to (5.6510295 7.5703691 5.7116402) 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) = 0.29046083 grid = 16 20 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00023897038 estimated relative force accuracy = 7.196522e-07 using double precision KISS FFT 3d grid and FFT values/proc = 14283 5120 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.26 | 10.26 | 10.26 Mbytes Step v_fmax_eVperA v_E_eV v_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 10.235336 -1.7554551 121025.8 128608.95 24680.359 6452.0353 74563.516 -17719.707 -40.481757 119443.18 126927.17 24357.621 6367.6637 73588.469 -17487.991 Loop time of 4.81e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6328 ave 6328 max 6328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108270 ave 108270 max 108270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108270 Ave neighs/atom = 563.90625 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 90242.656110784533666 variable argminscale string $(v_currscale) variable argminscale string 0.99524999999999996803 variable argminstep string $(v_stepnum) variable argminstep string -19 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6524489999999998346 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6524489999999998346 5.6524489999999998346 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6524489999999998346 5.6524489999999998346 y final -7.5722707500000003833 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6524489999999998346 5.6524489999999998346 y final -7.5722707500000003833 7.5722707500000003833 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6524489999999998346 5.6524489999999998346 y final -7.5722707500000003833 7.5722707500000003833 z final -5.7130749500000002072 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6524489999999998346 5.6524489999999998346 y final -7.5722707500000003833 7.5722707500000003833 z final -5.7130749500000002072 5.7130749500000002072 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6524489999999998346 5.6524489999999998346 y final -7.5722707500000003833 7.5722707500000003833 z final -5.7130749500000002072 5.7130749500000002072 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6524489999999998346 5.6524489999999998346 y final -7.5722707500000003833 7.5722707500000003833 z final -5.7130749500000002072 5.7130749500000002072 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6524489999999998346 5.6524489999999998346 y final -7.5722707500000003833 7.5722707500000003833 z final -5.7130749500000002072 5.7130749500000002072 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.652449 -7.5703691 -5.7116402) to (5.652449 7.5703691 5.7116402) with tilt (0 0 0) triclinic box = (-5.652449 -7.5722708 -5.7116402) to (5.652449 7.5722708 5.7116402) with tilt (0 0 0) triclinic box = (-5.652449 -7.5722708 -5.713075) to (5.652449 7.5722708 5.713075) with tilt (0 0 0) triclinic box = (-5.652449 -7.5722708 -5.713075) to (5.652449 7.5722708 5.713075) with tilt (0 0 0) triclinic box = (-5.652449 -7.5722708 -5.713075) to (5.652449 7.5722708 5.713075) with tilt (0 0 0) triclinic box = (-5.652449 -7.5722708 -5.713075) to (5.652449 7.5722708 5.713075) 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) = 0.29044809 grid = 16 20 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00023913704 estimated relative force accuracy = 7.201541e-07 using double precision KISS FFT 3d grid and FFT values/proc = 14283 5120 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.26 | 10.26 | 10.26 Mbytes Step v_fmax_eVperA v_E_eV v_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 10.200859 -1.75589 119795.3 127415.37 23915.016 6430.7186 74285.928 -17646.111 -40.491786 118228.77 125749.19 23602.285 6346.6258 73314.511 -17415.358 Loop time of 7.31e-07 on 1 procs for 0 steps with 192 atoms 136.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6328 ave 6328 max 6328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108180 ave 108180 max 108180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108180 Ave neighs/atom = 563.4375 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 89193.413058161138906 variable argminscale string $(v_currscale) variable argminscale string 0.99550000000000005151 variable argminstep string $(v_stepnum) variable argminstep string -18 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6538684999999997416 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6538684999999997416 5.6538684999999997416 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6538684999999997416 5.6538684999999997416 y final -7.5741723749999998461 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6538684999999997416 5.6538684999999997416 y final -7.5741723749999998461 7.5741723749999998461 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6538684999999997416 5.6538684999999997416 y final -7.5741723749999998461 7.5741723749999998461 z final -5.7145096750000003993 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6538684999999997416 5.6538684999999997416 y final -7.5741723749999998461 7.5741723749999998461 z final -5.7145096750000003993 5.7145096750000003993 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6538684999999997416 5.6538684999999997416 y final -7.5741723749999998461 7.5741723749999998461 z final -5.7145096750000003993 5.7145096750000003993 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6538684999999997416 5.6538684999999997416 y final -7.5741723749999998461 7.5741723749999998461 z final -5.7145096750000003993 5.7145096750000003993 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6538684999999997416 5.6538684999999997416 y final -7.5741723749999998461 7.5741723749999998461 z final -5.7145096750000003993 5.7145096750000003993 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6538685 -7.5722708 -5.713075) to (5.6538685 7.5722708 5.713075) with tilt (0 0 0) triclinic box = (-5.6538685 -7.5741724 -5.713075) to (5.6538685 7.5741724 5.713075) with tilt (0 0 0) triclinic box = (-5.6538685 -7.5741724 -5.7145097) to (5.6538685 7.5741724 5.7145097) with tilt (0 0 0) triclinic box = (-5.6538685 -7.5741724 -5.7145097) to (5.6538685 7.5741724 5.7145097) with tilt (0 0 0) triclinic box = (-5.6538685 -7.5741724 -5.7145097) to (5.6538685 7.5741724 5.7145097) with tilt (0 0 0) triclinic box = (-5.6538685 -7.5741724 -5.7145097) to (5.6538685 7.5741724 5.7145097) 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) = 0.28896097 grid = 16 20 15 stencil order = 5 estimated absolute RMS force accuracy = 0.00027106455 estimated relative force accuracy = 8.1630286e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13662 4800 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 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 10.166519 -1.7563203 118568.4 126225.17 23151.916 6409.4916 74008.989 -17572.834 -40.501708 117017.91 124574.56 22849.164 6325.6764 73041.193 -17343.039 Loop time of 4.51e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6328 ave 6328 max 6328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108156 ave 108156 max 108156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108156 Ave neighs/atom = 563.3125 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 88147.211954186161165 variable argminscale string $(v_currscale) variable argminscale string 0.99575000000000002398 variable argminstep string $(v_stepnum) variable argminstep string -17 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6552879999999996485 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6552879999999996485 5.6552879999999996485 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6552879999999996485 5.6552879999999996485 y final -7.5760739999999993088 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6552879999999996485 5.6552879999999996485 y final -7.5760739999999993088 7.5760739999999993088 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6552879999999996485 5.6552879999999996485 y final -7.5760739999999993088 7.5760739999999993088 z final -5.7159443999999997033 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6552879999999996485 5.6552879999999996485 y final -7.5760739999999993088 7.5760739999999993088 z final -5.7159443999999997033 5.7159443999999997033 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6552879999999996485 5.6552879999999996485 y final -7.5760739999999993088 7.5760739999999993088 z final -5.7159443999999997033 5.7159443999999997033 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6552879999999996485 5.6552879999999996485 y final -7.5760739999999993088 7.5760739999999993088 z final -5.7159443999999997033 5.7159443999999997033 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6552879999999996485 5.6552879999999996485 y final -7.5760739999999993088 7.5760739999999993088 z final -5.7159443999999997033 5.7159443999999997033 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.655288 -7.5741724 -5.7145097) to (5.655288 7.5741724 5.7145097) with tilt (0 0 0) triclinic box = (-5.655288 -7.576074 -5.7145097) to (5.655288 7.576074 5.7145097) with tilt (0 0 0) triclinic box = (-5.655288 -7.576074 -5.7159444) to (5.655288 7.576074 5.7159444) with tilt (0 0 0) triclinic box = (-5.655288 -7.576074 -5.7159444) to (5.655288 7.576074 5.7159444) with tilt (0 0 0) triclinic box = (-5.655288 -7.576074 -5.7159444) to (5.655288 7.576074 5.7159444) with tilt (0 0 0) triclinic box = (-5.655288 -7.576074 -5.7159444) to (5.655288 7.576074 5.7159444) 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) = 0.28905503 grid = 15 20 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00026883053 estimated relative force accuracy = 8.0957515e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13662 4800 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step v_fmax_eVperA v_E_eV v_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 10.132312 -1.7567446 117345.23 125038.77 22390.973 6388.5168 73733.27 -17499.552 -40.511493 115810.74 123403.67 22098.173 6304.9759 72769.079 -17270.715 Loop time of 4.51e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6292 ave 6292 max 6292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108106 ave 108106 max 108106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108106 Ave neighs/atom = 563.05208 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 87104.194833622110309 variable argminscale string $(v_currscale) variable argminscale string 0.99599999999999999645 variable argminstep string $(v_stepnum) variable argminstep string -16 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6567074999999995555 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6567074999999995555 5.6567074999999995555 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6567074999999995555 5.6567074999999995555 y final -7.5779756249999996598 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6567074999999995555 5.6567074999999995555 y final -7.5779756249999996598 7.5779756249999996598 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6567074999999995555 5.6567074999999995555 y final -7.5779756249999996598 7.5779756249999996598 z final -5.7173791249999998954 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6567074999999995555 5.6567074999999995555 y final -7.5779756249999996598 7.5779756249999996598 z final -5.7173791249999998954 5.7173791249999998954 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6567074999999995555 5.6567074999999995555 y final -7.5779756249999996598 7.5779756249999996598 z final -5.7173791249999998954 5.7173791249999998954 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6567074999999995555 5.6567074999999995555 y final -7.5779756249999996598 7.5779756249999996598 z final -5.7173791249999998954 5.7173791249999998954 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6567074999999995555 5.6567074999999995555 y final -7.5779756249999996598 7.5779756249999996598 z final -5.7173791249999998954 5.7173791249999998954 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6567075 -7.576074 -5.7159444) to (5.6567075 7.576074 5.7159444) with tilt (0 0 0) triclinic box = (-5.6567075 -7.5779756 -5.7159444) to (5.6567075 7.5779756 5.7159444) with tilt (0 0 0) triclinic box = (-5.6567075 -7.5779756 -5.7173791) to (5.6567075 7.5779756 5.7173791) with tilt (0 0 0) triclinic box = (-5.6567075 -7.5779756 -5.7173791) to (5.6567075 7.5779756 5.7173791) with tilt (0 0 0) triclinic box = (-5.6567075 -7.5779756 -5.7173791) to (5.6567075 7.5779756 5.7173791) with tilt (0 0 0) triclinic box = (-5.6567075 -7.5779756 -5.7173791) to (5.6567075 7.5779756 5.7173791) 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) = 0.29040988 grid = 16 20 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00023963759 estimated relative force accuracy = 7.2166148e-07 using double precision KISS FFT 3d grid and FFT values/proc = 14283 5120 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.26 | 10.26 | 10.26 Mbytes Step v_fmax_eVperA v_E_eV v_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 10.098239 -1.7571648 116125.39 123855.19 21632.892 6367.5541 73458.216 -17426.923 -40.521184 114606.85 122235.57 21350.004 6284.2873 72497.623 -17199.035 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6292 ave 6292 max 6292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107964 ave 107964 max 107964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107964 Ave neighs/atom = 562.3125 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 86064.142463162948843 variable argminscale string $(v_currscale) variable argminscale string 0.99624999999999996891 variable argminstep string $(v_stepnum) variable argminstep string -15 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6581270000000003506 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6581270000000003506 5.6581270000000003506 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6581270000000003506 5.6581270000000003506 y final -7.5798772500000000107 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6581270000000003506 5.6581270000000003506 y final -7.5798772500000000107 7.5798772500000000107 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6581270000000003506 5.6581270000000003506 y final -7.5798772500000000107 7.5798772500000000107 z final -5.7188138500000000874 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6581270000000003506 5.6581270000000003506 y final -7.5798772500000000107 7.5798772500000000107 z final -5.7188138500000000874 5.7188138500000000874 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6581270000000003506 5.6581270000000003506 y final -7.5798772500000000107 7.5798772500000000107 z final -5.7188138500000000874 5.7188138500000000874 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6581270000000003506 5.6581270000000003506 y final -7.5798772500000000107 7.5798772500000000107 z final -5.7188138500000000874 5.7188138500000000874 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6581270000000003506 5.6581270000000003506 y final -7.5798772500000000107 7.5798772500000000107 z final -5.7188138500000000874 5.7188138500000000874 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.658127 -7.5779756 -5.7173791) to (5.658127 7.5779756 5.7173791) with tilt (0 0 0) triclinic box = (-5.658127 -7.5798773 -5.7173791) to (5.658127 7.5798773 5.7173791) with tilt (0 0 0) triclinic box = (-5.658127 -7.5798773 -5.7188139) to (5.658127 7.5798773 5.7188139) with tilt (0 0 0) triclinic box = (-5.658127 -7.5798773 -5.7188139) to (5.658127 7.5798773 5.7188139) with tilt (0 0 0) triclinic box = (-5.658127 -7.5798773 -5.7188139) to (5.658127 7.5798773 5.7188139) with tilt (0 0 0) triclinic box = (-5.658127 -7.5798773 -5.7188139) to (5.658127 7.5798773 5.7188139) 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) = 0.29039715 grid = 16 20 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00023980463 estimated relative force accuracy = 7.2216451e-07 using double precision KISS FFT 3d grid and FFT values/proc = 14283 5120 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.26 | 10.26 | 10.26 Mbytes Step v_fmax_eVperA v_E_eV v_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 10.0643 -1.7575799 114909.59 122675.08 20877.103 6346.5257 73184.067 -17354.453 -40.530756 113406.94 121070.89 20604.099 6263.5339 72227.058 -17127.514 Loop time of 4.4e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6292 ave 6292 max 6292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107900 ave 107900 max 107900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107900 Ave neighs/atom = 561.97917 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 85027.31126531373593 variable argminscale string $(v_currscale) variable argminscale string 0.9965000000000000524 variable argminstep string $(v_stepnum) variable argminstep string -14 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6595465000000002576 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6595465000000002576 5.6595465000000002576 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6595465000000002576 5.6595465000000002576 y final -7.5817788749999994735 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6595465000000002576 5.6595465000000002576 y final -7.5817788749999994735 7.5817788749999994735 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6595465000000002576 5.6595465000000002576 y final -7.5817788749999994735 7.5817788749999994735 z final -5.7202485750000002795 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6595465000000002576 5.6595465000000002576 y final -7.5817788749999994735 7.5817788749999994735 z final -5.7202485750000002795 5.7202485750000002795 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6595465000000002576 5.6595465000000002576 y final -7.5817788749999994735 7.5817788749999994735 z final -5.7202485750000002795 5.7202485750000002795 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6595465000000002576 5.6595465000000002576 y final -7.5817788749999994735 7.5817788749999994735 z final -5.7202485750000002795 5.7202485750000002795 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6595465000000002576 5.6595465000000002576 y final -7.5817788749999994735 7.5817788749999994735 z final -5.7202485750000002795 5.7202485750000002795 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6595465 -7.5798773 -5.7188139) to (5.6595465 7.5798773 5.7188139) with tilt (0 0 0) triclinic box = (-5.6595465 -7.5817789 -5.7188139) to (5.6595465 7.5817789 5.7188139) with tilt (0 0 0) triclinic box = (-5.6595465 -7.5817789 -5.7202486) to (5.6595465 7.5817789 5.7202486) with tilt (0 0 0) triclinic box = (-5.6595465 -7.5817789 -5.7202486) to (5.6595465 7.5817789 5.7202486) with tilt (0 0 0) triclinic box = (-5.6595465 -7.5817789 -5.7202486) to (5.6595465 7.5817789 5.7202486) with tilt (0 0 0) triclinic box = (-5.6595465 -7.5817789 -5.7202486) to (5.6595465 7.5817789 5.7202486) 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) = 0.29038441 grid = 16 20 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00023997176 estimated relative force accuracy = 7.2266783e-07 using double precision KISS FFT 3d grid and FFT values/proc = 14283 5120 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.26 | 10.26 | 10.26 Mbytes Step v_fmax_eVperA v_E_eV v_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 10.030494 -1.7579912 113697.27 121498.01 20123.315 6325.6308 72910.826 -17282.368 -40.540241 112210.48 119909.21 19860.167 6242.9122 71957.391 -17056.371 Loop time of 4.71e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6292 ave 6292 max 6292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107774 ave 107774 max 107774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107774 Ave neighs/atom = 561.32292 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 83993.28625048219692 variable argminscale string $(v_currscale) variable argminscale string 0.99675000000000002487 variable argminstep string $(v_stepnum) variable argminstep string -13 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6609660000000001645 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6609660000000001645 5.6609660000000001645 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6609660000000001645 5.6609660000000001645 y final -7.5836804999999998245 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6609660000000001645 5.6609660000000001645 y final -7.5836804999999998245 7.5836804999999998245 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6609660000000001645 5.6609660000000001645 y final -7.5836804999999998245 7.5836804999999998245 z final -5.7216833000000004716 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6609660000000001645 5.6609660000000001645 y final -7.5836804999999998245 7.5836804999999998245 z final -5.7216833000000004716 5.7216833000000004716 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6609660000000001645 5.6609660000000001645 y final -7.5836804999999998245 7.5836804999999998245 z final -5.7216833000000004716 5.7216833000000004716 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6609660000000001645 5.6609660000000001645 y final -7.5836804999999998245 7.5836804999999998245 z final -5.7216833000000004716 5.7216833000000004716 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6609660000000001645 5.6609660000000001645 y final -7.5836804999999998245 7.5836804999999998245 z final -5.7216833000000004716 5.7216833000000004716 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.660966 -7.5817789 -5.7202486) to (5.660966 7.5817789 5.7202486) with tilt (0 0 0) triclinic box = (-5.660966 -7.5836805 -5.7202486) to (5.660966 7.5836805 5.7202486) with tilt (0 0 0) triclinic box = (-5.660966 -7.5836805 -5.7216833) to (5.660966 7.5836805 5.7216833) with tilt (0 0 0) triclinic box = (-5.660966 -7.5836805 -5.7216833) to (5.660966 7.5836805 5.7216833) with tilt (0 0 0) triclinic box = (-5.660966 -7.5836805 -5.7216833) to (5.660966 7.5836805 5.7216833) with tilt (0 0 0) triclinic box = (-5.660966 -7.5836805 -5.7216833) to (5.660966 7.5836805 5.7216833) 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) = 0.29037168 grid = 16 20 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00024013899 estimated relative force accuracy = 7.2317143e-07 using double precision KISS FFT 3d grid and FFT values/proc = 14283 5120 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.26 | 10.26 | 10.26 Mbytes Step v_fmax_eVperA v_E_eV v_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 9.9968214 -1.7583973 112488.88 120324.19 19372.046 6304.8512 72638.395 -17210.582 -40.549606 111017.9 118750.75 19118.723 6222.4044 71688.523 -16985.524 Loop time of 4.91e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6292 ave 6292 max 6292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107728 ave 107728 max 107728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107728 Ave neighs/atom = 561.08333 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 82962.455665181216318 variable argminscale string $(v_currscale) variable argminscale string 0.99699999999999999734 variable argminstep string $(v_stepnum) variable argminstep string -12 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6623855000000000715 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6623855000000000715 5.6623855000000000715 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6623855000000000715 5.6623855000000000715 y final -7.5855821249999992872 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6623855000000000715 5.6623855000000000715 y final -7.5855821249999992872 7.5855821249999992872 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6623855000000000715 5.6623855000000000715 y final -7.5855821249999992872 7.5855821249999992872 z final -5.7231180249999997756 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6623855000000000715 5.6623855000000000715 y final -7.5855821249999992872 7.5855821249999992872 z final -5.7231180249999997756 5.7231180249999997756 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6623855000000000715 5.6623855000000000715 y final -7.5855821249999992872 7.5855821249999992872 z final -5.7231180249999997756 5.7231180249999997756 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6623855000000000715 5.6623855000000000715 y final -7.5855821249999992872 7.5855821249999992872 z final -5.7231180249999997756 5.7231180249999997756 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6623855000000000715 5.6623855000000000715 y final -7.5855821249999992872 7.5855821249999992872 z final -5.7231180249999997756 5.7231180249999997756 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6623855 -7.5836805 -5.7216833) to (5.6623855 7.5836805 5.7216833) with tilt (0 0 0) triclinic box = (-5.6623855 -7.5855821 -5.7216833) to (5.6623855 7.5855821 5.7216833) with tilt (0 0 0) triclinic box = (-5.6623855 -7.5855821 -5.723118) to (5.6623855 7.5855821 5.723118) with tilt (0 0 0) triclinic box = (-5.6623855 -7.5855821 -5.723118) to (5.6623855 7.5855821 5.723118) with tilt (0 0 0) triclinic box = (-5.6623855 -7.5855821 -5.723118) to (5.6623855 7.5855821 5.723118) with tilt (0 0 0) triclinic box = (-5.6623855 -7.5855821 -5.723118) to (5.6623855 7.5855821 5.723118) 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) = 0.29035895 grid = 16 20 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00024030631 estimated relative force accuracy = 7.2367531e-07 using double precision KISS FFT 3d grid and FFT values/proc = 14283 5120 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.26 | 10.26 | 10.26 Mbytes Step v_fmax_eVperA v_E_eV v_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 9.9632814 -1.7587944 111284.41 119154.13 18626.465 6284.1312 72366.593 -17139.116 -40.558762 109829.18 117595.98 18382.892 6201.9553 71420.274 -16914.992 Loop time of 4.5e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6292 ave 6292 max 6292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107562 ave 107562 max 107562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107562 Ave neighs/atom = 560.21875 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 81936.017868954033474 variable argminscale string $(v_currscale) variable argminscale string 0.9972499999999999698 variable argminstep string $(v_stepnum) variable argminstep string -11 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6638049999999999784 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6638049999999999784 5.6638049999999999784 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6638049999999999784 5.6638049999999999784 y final -7.5874837499999996382 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6638049999999999784 5.6638049999999999784 y final -7.5874837499999996382 7.5874837499999996382 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6638049999999999784 5.6638049999999999784 y final -7.5874837499999996382 7.5874837499999996382 z final -5.7245527500000008558 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6638049999999999784 5.6638049999999999784 y final -7.5874837499999996382 7.5874837499999996382 z final -5.7245527500000008558 5.7245527500000008558 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6638049999999999784 5.6638049999999999784 y final -7.5874837499999996382 7.5874837499999996382 z final -5.7245527500000008558 5.7245527500000008558 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6638049999999999784 5.6638049999999999784 y final -7.5874837499999996382 7.5874837499999996382 z final -5.7245527500000008558 5.7245527500000008558 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6638049999999999784 5.6638049999999999784 y final -7.5874837499999996382 7.5874837499999996382 z final -5.7245527500000008558 5.7245527500000008558 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.663805 -7.5855821 -5.723118) to (5.663805 7.5855821 5.723118) with tilt (0 0 0) triclinic box = (-5.663805 -7.5874837 -5.723118) to (5.663805 7.5874837 5.723118) with tilt (0 0 0) triclinic box = (-5.663805 -7.5874837 -5.7245528) to (5.663805 7.5874837 5.7245528) with tilt (0 0 0) triclinic box = (-5.663805 -7.5874837 -5.7245528) to (5.663805 7.5874837 5.7245528) with tilt (0 0 0) triclinic box = (-5.663805 -7.5874837 -5.7245528) to (5.663805 7.5874837 5.7245528) with tilt (0 0 0) triclinic box = (-5.663805 -7.5874837 -5.7245528) to (5.663805 7.5874837 5.7245528) 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) = 0.29034622 grid = 16 20 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00024047372 estimated relative force accuracy = 7.2417948e-07 using double precision KISS FFT 3d grid and FFT values/proc = 14283 5120 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.26 | 10.26 | 10.26 Mbytes Step v_fmax_eVperA v_E_eV v_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 9.9298725 -1.7591897 110083.48 117987.17 17880.45 6263.4773 72096.297 -17067.903 -40.567879 108643.95 116444.28 17646.632 6181.5715 71153.513 -16844.71 Loop time of 4.71e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6292 ave 6292 max 6292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107456 ave 107456 max 107456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107456 Ave neighs/atom = 559.66667 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 80911.621606730826898 variable argminscale string $(v_currscale) variable argminscale string 0.99750000000000005329 variable argminstep string $(v_stepnum) variable argminstep string -10 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6652244999999998853 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6652244999999998853 5.6652244999999998853 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6652244999999998853 5.6652244999999998853 y final -7.5893853749999999891 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6652244999999998853 5.6652244999999998853 y final -7.5893853749999999891 7.5893853749999999891 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6652244999999998853 5.6652244999999998853 y final -7.5893853749999999891 7.5893853749999999891 z final -5.7259874750000001598 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6652244999999998853 5.6652244999999998853 y final -7.5893853749999999891 7.5893853749999999891 z final -5.7259874750000001598 5.7259874750000001598 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6652244999999998853 5.6652244999999998853 y final -7.5893853749999999891 7.5893853749999999891 z final -5.7259874750000001598 5.7259874750000001598 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6652244999999998853 5.6652244999999998853 y final -7.5893853749999999891 7.5893853749999999891 z final -5.7259874750000001598 5.7259874750000001598 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6652244999999998853 5.6652244999999998853 y final -7.5893853749999999891 7.5893853749999999891 z final -5.7259874750000001598 5.7259874750000001598 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6652245 -7.5874837 -5.7245528) to (5.6652245 7.5874837 5.7245528) with tilt (0 0 0) triclinic box = (-5.6652245 -7.5893854 -5.7245528) to (5.6652245 7.5893854 5.7245528) with tilt (0 0 0) triclinic box = (-5.6652245 -7.5893854 -5.7259875) to (5.6652245 7.5893854 5.7259875) with tilt (0 0 0) triclinic box = (-5.6652245 -7.5893854 -5.7259875) to (5.6652245 7.5893854 5.7259875) with tilt (0 0 0) triclinic box = (-5.6652245 -7.5893854 -5.7259875) to (5.6652245 7.5893854 5.7259875) with tilt (0 0 0) triclinic box = (-5.6652245 -7.5893854 -5.7259875) to (5.6652245 7.5893854 5.7259875) 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) = 0.2903335 grid = 16 20 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00024064123 estimated relative force accuracy = 7.2468393e-07 using double precision KISS FFT 3d grid and FFT values/proc = 14283 5120 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.26 | 10.26 | 10.26 Mbytes Step v_fmax_eVperA v_E_eV v_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 9.8965992 -1.7595803 108886.38 116823.43 17136.34 6242.9102 71826.619 -16996.952 -40.576886 107462.5 115295.76 16912.253 6161.2734 70887.362 -16774.687 Loop time of 4.51e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6292 ave 6292 max 6292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107402 ave 107402 max 107402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107402 Ave neighs/atom = 559.38542 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 79890.171134706150042 variable argminscale string $(v_currscale) variable argminscale string 0.99775000000000002576 variable argminstep string $(v_stepnum) variable argminstep string -9 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6666439999999997923 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6666439999999997923 5.6666439999999997923 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6666439999999997923 5.6666439999999997923 y final -7.5912869999999994519 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6666439999999997923 5.6666439999999997923 y final -7.5912869999999994519 7.5912869999999994519 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6666439999999997923 5.6666439999999997923 y final -7.5912869999999994519 7.5912869999999994519 z final -5.7274222000000003518 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6666439999999997923 5.6666439999999997923 y final -7.5912869999999994519 7.5912869999999994519 z final -5.7274222000000003518 5.7274222000000003518 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6666439999999997923 5.6666439999999997923 y final -7.5912869999999994519 7.5912869999999994519 z final -5.7274222000000003518 5.7274222000000003518 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6666439999999997923 5.6666439999999997923 y final -7.5912869999999994519 7.5912869999999994519 z final -5.7274222000000003518 5.7274222000000003518 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6666439999999997923 5.6666439999999997923 y final -7.5912869999999994519 7.5912869999999994519 z final -5.7274222000000003518 5.7274222000000003518 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.666644 -7.5893854 -5.7259875) to (5.666644 7.5893854 5.7259875) with tilt (0 0 0) triclinic box = (-5.666644 -7.591287 -5.7259875) to (5.666644 7.591287 5.7259875) with tilt (0 0 0) triclinic box = (-5.666644 -7.591287 -5.7274222) to (5.666644 7.591287 5.7274222) with tilt (0 0 0) triclinic box = (-5.666644 -7.591287 -5.7274222) to (5.666644 7.591287 5.7274222) with tilt (0 0 0) triclinic box = (-5.666644 -7.591287 -5.7274222) to (5.666644 7.591287 5.7274222) with tilt (0 0 0) triclinic box = (-5.666644 -7.591287 -5.7274222) to (5.666644 7.591287 5.7274222) 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) = 0.28884389 grid = 16 20 15 stencil order = 5 estimated absolute RMS force accuracy = 0.00027279602 estimated relative force accuracy = 8.2151711e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13662 4800 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 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 9.8634581 -1.7599671 107692.45 115662.87 16395.01 6222.291 71557.569 -16926.197 -40.585806 106284.19 114150.37 16180.616 6140.9237 70621.83 -16704.858 Loop time of 4.81e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6292 ave 6292 max 6292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107358 ave 107358 max 107358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107358 Ave neighs/atom = 559.15625 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 78871.725972128624562 variable argminscale string $(v_currscale) variable argminscale string 0.99799999999999999822 variable argminstep string $(v_stepnum) variable argminstep string -8 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6680634999999996992 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6680634999999996992 5.6680634999999996992 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6680634999999996992 5.6680634999999996992 y final -7.5931886249999998029 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6680634999999996992 5.6680634999999996992 y final -7.5931886249999998029 7.5931886249999998029 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6680634999999996992 5.6680634999999996992 y final -7.5931886249999998029 7.5931886249999998029 z final -5.7288569249999996558 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6680634999999996992 5.6680634999999996992 y final -7.5931886249999998029 7.5931886249999998029 z final -5.7288569249999996558 5.7288569249999996558 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6680634999999996992 5.6680634999999996992 y final -7.5931886249999998029 7.5931886249999998029 z final -5.7288569249999996558 5.7288569249999996558 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6680634999999996992 5.6680634999999996992 y final -7.5931886249999998029 7.5931886249999998029 z final -5.7288569249999996558 5.7288569249999996558 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6680634999999996992 5.6680634999999996992 y final -7.5931886249999998029 7.5931886249999998029 z final -5.7288569249999996558 5.7288569249999996558 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6680635 -7.591287 -5.7274222) to (5.6680635 7.591287 5.7274222) with tilt (0 0 0) triclinic box = (-5.6680635 -7.5931886 -5.7274222) to (5.6680635 7.5931886 5.7274222) with tilt (0 0 0) triclinic box = (-5.6680635 -7.5931886 -5.7288569) to (5.6680635 7.5931886 5.7288569) with tilt (0 0 0) triclinic box = (-5.6680635 -7.5931886 -5.7288569) to (5.6680635 7.5931886 5.7288569) with tilt (0 0 0) triclinic box = (-5.6680635 -7.5931886 -5.7288569) to (5.6680635 7.5931886 5.7288569) with tilt (0 0 0) triclinic box = (-5.6680635 -7.5931886 -5.7288569) to (5.6680635 7.5931886 5.7288569) 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) = 0.29030805 grid = 16 20 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00024097654 estimated relative force accuracy = 7.2569369e-07 using double precision KISS FFT 3d grid and FFT values/proc = 14283 5120 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.26 | 10.26 | 10.26 Mbytes Step v_fmax_eVperA v_E_eV v_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 9.8304376 -1.7603465 106502.63 114505.2 15657.484 6201.891 71288.408 -16855.872 -40.594554 105109.93 113007.84 15452.735 6120.7905 70356.188 -16635.453 Loop time of 4.81e-07 on 1 procs for 0 steps with 192 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 | | 4.81e-07 | | |100.00 Nlocal: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6292 ave 6292 max 6292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107270 ave 107270 max 107270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107270 Ave neighs/atom = 558.69792 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 77856.835031511625857 variable argminscale string $(v_currscale) variable argminscale string 0.99824999999999997069 variable argminstep string $(v_stepnum) variable argminstep string -7 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6694830000000004944 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6694830000000004944 5.6694830000000004944 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6694830000000004944 5.6694830000000004944 y final -7.5950902500000001538 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6694830000000004944 5.6694830000000004944 y final -7.5950902500000001538 7.5950902500000001538 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6694830000000004944 5.6694830000000004944 y final -7.5950902500000001538 7.5950902500000001538 z final -5.730291650000000736 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6694830000000004944 5.6694830000000004944 y final -7.5950902500000001538 7.5950902500000001538 z final -5.730291650000000736 5.730291650000000736 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6694830000000004944 5.6694830000000004944 y final -7.5950902500000001538 7.5950902500000001538 z final -5.730291650000000736 5.730291650000000736 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6694830000000004944 5.6694830000000004944 y final -7.5950902500000001538 7.5950902500000001538 z final -5.730291650000000736 5.730291650000000736 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6694830000000004944 5.6694830000000004944 y final -7.5950902500000001538 7.5950902500000001538 z final -5.730291650000000736 5.730291650000000736 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.669483 -7.5931886 -5.7288569) to (5.669483 7.5931886 5.7288569) with tilt (0 0 0) triclinic box = (-5.669483 -7.5950903 -5.7288569) to (5.669483 7.5950903 5.7288569) with tilt (0 0 0) triclinic box = (-5.669483 -7.5950903 -5.7302917) to (5.669483 7.5950903 5.7302917) with tilt (0 0 0) triclinic box = (-5.669483 -7.5950903 -5.7302917) to (5.669483 7.5950903 5.7302917) with tilt (0 0 0) triclinic box = (-5.669483 -7.5950903 -5.7302917) to (5.669483 7.5950903 5.7302917) with tilt (0 0 0) triclinic box = (-5.669483 -7.5950903 -5.7302917) to (5.669483 7.5950903 5.7302917) 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) = 0.29029532 grid = 16 20 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00024114433 estimated relative force accuracy = 7.26199e-07 using double precision KISS FFT 3d grid and FFT values/proc = 14283 5120 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.26 | 10.26 | 10.26 Mbytes Step v_fmax_eVperA v_E_eV v_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 9.7975562 -1.7607222 105316.47 113351.56 14921.106 6181.556 71022.132 -16785.816 -40.603218 103939.28 111869.29 14725.987 6100.7214 70093.395 -16566.312 Loop time of 4.5e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6292 ave 6292 max 6292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107214 ave 107214 max 107214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107214 Ave neighs/atom = 558.40625 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 76844.851540309522534 variable argminscale string $(v_currscale) variable argminscale string 0.99850000000000005418 variable argminstep string $(v_stepnum) variable argminstep string -6 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6709025000000004013 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6709025000000004013 5.6709025000000004013 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6709025000000004013 5.6709025000000004013 y final -7.5969918749999996166 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6709025000000004013 5.6709025000000004013 y final -7.5969918749999996166 7.5969918749999996166 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6709025000000004013 5.6709025000000004013 y final -7.5969918749999996166 7.5969918749999996166 z final -5.73172637500000004 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6709025000000004013 5.6709025000000004013 y final -7.5969918749999996166 7.5969918749999996166 z final -5.73172637500000004 5.73172637500000004 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6709025000000004013 5.6709025000000004013 y final -7.5969918749999996166 7.5969918749999996166 z final -5.73172637500000004 5.73172637500000004 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6709025000000004013 5.6709025000000004013 y final -7.5969918749999996166 7.5969918749999996166 z final -5.73172637500000004 5.73172637500000004 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6709025000000004013 5.6709025000000004013 y final -7.5969918749999996166 7.5969918749999996166 z final -5.73172637500000004 5.73172637500000004 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6709025 -7.5950903 -5.7302917) to (5.6709025 7.5950903 5.7302917) with tilt (0 0 0) triclinic box = (-5.6709025 -7.5969919 -5.7302917) to (5.6709025 7.5969919 5.7302917) with tilt (0 0 0) triclinic box = (-5.6709025 -7.5969919 -5.7317264) to (5.6709025 7.5969919 5.7317264) with tilt (0 0 0) triclinic box = (-5.6709025 -7.5969919 -5.7317264) to (5.6709025 7.5969919 5.7317264) with tilt (0 0 0) triclinic box = (-5.6709025 -7.5969919 -5.7317264) to (5.6709025 7.5969919 5.7317264) with tilt (0 0 0) triclinic box = (-5.6709025 -7.5969919 -5.7317264) to (5.6709025 7.5969919 5.7317264) 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) = 0.2902826 grid = 16 20 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00024131222 estimated relative force accuracy = 7.2670459e-07 using double precision KISS FFT 3d grid and FFT values/proc = 14283 5120 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.26 | 10.26 | 10.26 Mbytes Step v_fmax_eVperA v_E_eV v_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 9.7648001 -1.7610915 104134.11 112200.74 14188.43 6161.2279 70754.752 -16715.955 -40.611735 102772.37 110733.52 14002.892 6080.6592 69829.511 -16497.365 Loop time of 4.71e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6292 ave 6292 max 6292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107198 ave 107198 max 107198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107198 Ave neighs/atom = 558.32292 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 75836.263496475643478 variable argminscale string $(v_currscale) variable argminscale string 0.99875000000000002665 variable argminstep string $(v_stepnum) variable argminstep string -5 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6723220000000003083 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6723220000000003083 5.6723220000000003083 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6723220000000003083 5.6723220000000003083 y final -7.5988934999999999675 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6723220000000003083 5.6723220000000003083 y final -7.5988934999999999675 7.5988934999999999675 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6723220000000003083 5.6723220000000003083 y final -7.5988934999999999675 7.5988934999999999675 z final -5.7331611000000002321 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6723220000000003083 5.6723220000000003083 y final -7.5988934999999999675 7.5988934999999999675 z final -5.7331611000000002321 5.7331611000000002321 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6723220000000003083 5.6723220000000003083 y final -7.5988934999999999675 7.5988934999999999675 z final -5.7331611000000002321 5.7331611000000002321 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6723220000000003083 5.6723220000000003083 y final -7.5988934999999999675 7.5988934999999999675 z final -5.7331611000000002321 5.7331611000000002321 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6723220000000003083 5.6723220000000003083 y final -7.5988934999999999675 7.5988934999999999675 z final -5.7331611000000002321 5.7331611000000002321 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.672322 -7.5969919 -5.7317264) to (5.672322 7.5969919 5.7317264) with tilt (0 0 0) triclinic box = (-5.672322 -7.5988935 -5.7317264) to (5.672322 7.5988935 5.7317264) with tilt (0 0 0) triclinic box = (-5.672322 -7.5988935 -5.7331611) to (5.672322 7.5988935 5.7331611) with tilt (0 0 0) triclinic box = (-5.672322 -7.5988935 -5.7331611) to (5.672322 7.5988935 5.7331611) with tilt (0 0 0) triclinic box = (-5.672322 -7.5988935 -5.7331611) to (5.672322 7.5988935 5.7331611) with tilt (0 0 0) triclinic box = (-5.672322 -7.5988935 -5.7331611) to (5.672322 7.5988935 5.7331611) 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) = 0.29026988 grid = 16 20 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0002414802 estimated relative force accuracy = 7.2721046e-07 using double precision KISS FFT 3d grid and FFT values/proc = 14283 5120 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.26 | 10.26 | 10.26 Mbytes Step v_fmax_eVperA v_E_eV v_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 9.7321728 -1.7614589 102954.5 111053.29 13455.977 6141.0769 70489.507 -16646.449 -40.620208 101608.19 109601.07 13280.017 6060.7717 69567.734 -16428.768 Loop time of 4.6e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6292 ave 6292 max 6292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107134 ave 107134 max 107134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107134 Ave neighs/atom = 557.98958 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 74829.760257267829729 variable argminscale string $(v_currscale) variable argminscale string 0.99899999999999999911 variable argminstep string $(v_stepnum) variable argminstep string -4 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6737415000000002152 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6737415000000002152 5.6737415000000002152 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6737415000000002152 5.6737415000000002152 y final -7.6007951249999994303 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6737415000000002152 5.6737415000000002152 y final -7.6007951249999994303 7.6007951249999994303 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6737415000000002152 5.6737415000000002152 y final -7.6007951249999994303 7.6007951249999994303 z final -5.734595824999999536 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6737415000000002152 5.6737415000000002152 y final -7.6007951249999994303 7.6007951249999994303 z final -5.734595824999999536 5.734595824999999536 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6737415000000002152 5.6737415000000002152 y final -7.6007951249999994303 7.6007951249999994303 z final -5.734595824999999536 5.734595824999999536 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6737415000000002152 5.6737415000000002152 y final -7.6007951249999994303 7.6007951249999994303 z final -5.734595824999999536 5.734595824999999536 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6737415000000002152 5.6737415000000002152 y final -7.6007951249999994303 7.6007951249999994303 z final -5.734595824999999536 5.734595824999999536 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6737415 -7.5988935 -5.7331611) to (5.6737415 7.5988935 5.7331611) with tilt (0 0 0) triclinic box = (-5.6737415 -7.6007951 -5.7331611) to (5.6737415 7.6007951 5.7331611) with tilt (0 0 0) triclinic box = (-5.6737415 -7.6007951 -5.7345958) to (5.6737415 7.6007951 5.7345958) with tilt (0 0 0) triclinic box = (-5.6737415 -7.6007951 -5.7345958) to (5.6737415 7.6007951 5.7345958) with tilt (0 0 0) triclinic box = (-5.6737415 -7.6007951 -5.7345958) to (5.6737415 7.6007951 5.7345958) with tilt (0 0 0) triclinic box = (-5.6737415 -7.6007951 -5.7345958) to (5.6737415 7.6007951 5.7345958) 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) = 0.28877891 grid = 16 20 15 stencil order = 5 estimated absolute RMS force accuracy = 0.00027376162 estimated relative force accuracy = 8.24425e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13662 4800 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 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 9.6996733 -1.7618225 101778.34 109908.78 12726.031 6120.9699 70225.028 -16577.285 -40.628593 100447.42 108471.53 12559.616 6040.9276 69306.714 -16360.509 Loop time of 4.81e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6292 ave 6292 max 6292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107022 ave 107022 max 107022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107022 Ave neighs/atom = 557.40625 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 73826.187030055531068 variable argminscale string $(v_currscale) variable argminscale string 0.99924999999999997158 variable argminstep string $(v_stepnum) variable argminstep string -3 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6751610000000001222 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6751610000000001222 5.6751610000000001222 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6751610000000001222 5.6751610000000001222 y final -7.6026967499999997813 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6751610000000001222 5.6751610000000001222 y final -7.6026967499999997813 7.6026967499999997813 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6751610000000001222 5.6751610000000001222 y final -7.6026967499999997813 7.6026967499999997813 z final -5.7360305500000006163 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6751610000000001222 5.6751610000000001222 y final -7.6026967499999997813 7.6026967499999997813 z final -5.7360305500000006163 5.7360305500000006163 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6751610000000001222 5.6751610000000001222 y final -7.6026967499999997813 7.6026967499999997813 z final -5.7360305500000006163 5.7360305500000006163 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6751610000000001222 5.6751610000000001222 y final -7.6026967499999997813 7.6026967499999997813 z final -5.7360305500000006163 5.7360305500000006163 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6751610000000001222 5.6751610000000001222 y final -7.6026967499999997813 7.6026967499999997813 z final -5.7360305500000006163 5.7360305500000006163 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.675161 -7.6007951 -5.7345958) to (5.675161 7.6007951 5.7345958) with tilt (0 0 0) triclinic box = (-5.675161 -7.6026967 -5.7345958) to (5.675161 7.6026967 5.7345958) with tilt (0 0 0) triclinic box = (-5.675161 -7.6026967 -5.7360306) to (5.675161 7.6026967 5.7360306) with tilt (0 0 0) triclinic box = (-5.675161 -7.6026967 -5.7360306) to (5.675161 7.6026967 5.7360306) with tilt (0 0 0) triclinic box = (-5.675161 -7.6026967 -5.7360306) to (5.675161 7.6026967 5.7360306) with tilt (0 0 0) triclinic box = (-5.675161 -7.6026967 -5.7360306) to (5.675161 7.6026967 5.7360306) 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) = 0.29024444 grid = 16 20 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00024181645 estimated relative force accuracy = 7.2822307e-07 using double precision KISS FFT 3d grid and FFT values/proc = 14283 5120 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.26 | 10.26 | 10.26 Mbytes Step v_fmax_eVperA v_E_eV v_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 9.6673023 -1.7621796 100606.7 108767.18 11998.569 6100.8889 69960.916 -16508.347 -40.636827 99291.093 107344.87 11841.667 6021.1092 69046.056 -16292.472 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6292 ave 6292 max 6292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106950 ave 106950 max 106950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106950 Ave neighs/atom = 557.03125 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 72825.874952209880576 variable argminscale string $(v_currscale) variable argminscale string 0.99950000000000005507 variable argminstep string $(v_stepnum) variable argminstep string -2 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6765805000000000291 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6765805000000000291 5.6765805000000000291 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6765805000000000291 5.6765805000000000291 y final -7.6045983750000001322 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6765805000000000291 5.6765805000000000291 y final -7.6045983750000001322 7.6045983750000001322 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6765805000000000291 5.6765805000000000291 y final -7.6045983750000001322 7.6045983750000001322 z final -5.7374652749999999202 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6765805000000000291 5.6765805000000000291 y final -7.6045983750000001322 7.6045983750000001322 z final -5.7374652749999999202 5.7374652749999999202 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6765805000000000291 5.6765805000000000291 y final -7.6045983750000001322 7.6045983750000001322 z final -5.7374652749999999202 5.7374652749999999202 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6765805000000000291 5.6765805000000000291 y final -7.6045983750000001322 7.6045983750000001322 z final -5.7374652749999999202 5.7374652749999999202 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6765805000000000291 5.6765805000000000291 y final -7.6045983750000001322 7.6045983750000001322 z final -5.7374652749999999202 5.7374652749999999202 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6765805 -7.6026967 -5.7360306) to (5.6765805 7.6026967 5.7360306) with tilt (0 0 0) triclinic box = (-5.6765805 -7.6045984 -5.7360306) to (5.6765805 7.6045984 5.7360306) with tilt (0 0 0) triclinic box = (-5.6765805 -7.6045984 -5.7374653) to (5.6765805 7.6045984 5.7374653) with tilt (0 0 0) triclinic box = (-5.6765805 -7.6045984 -5.7374653) to (5.6765805 7.6045984 5.7374653) with tilt (0 0 0) triclinic box = (-5.6765805 -7.6045984 -5.7374653) to (5.6765805 7.6045984 5.7374653) with tilt (0 0 0) triclinic box = (-5.6765805 -7.6045984 -5.7374653) to (5.6765805 7.6045984 5.7374653) 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) = 0.29023172 grid = 16 20 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00024198472 estimated relative force accuracy = 7.287298e-07 using double precision KISS FFT 3d grid and FFT values/proc = 14283 5120 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.26 | 10.26 | 10.26 Mbytes Step v_fmax_eVperA v_E_eV v_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 9.6350589 -1.7625335 99437.634 107628.9 11272.911 6080.9332 69698.189 -16439.768 -40.644989 98137.315 106221.47 11125.498 6001.4144 68786.764 -16224.789 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6292 ave 6292 max 6292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106802 ave 106802 max 106802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106802 Ave neighs/atom = 556.26042 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 71828.093692016438581 variable argminscale string $(v_currscale) variable argminscale string 0.99975000000000002753 variable argminstep string $(v_stepnum) variable argminstep string -1 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6779999999999999361 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6779999999999999361 5.6779999999999999361 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6779999999999999361 5.6779999999999999361 y final -7.606499999999999595 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6779999999999999361 5.6779999999999999361 y final -7.606499999999999595 7.606499999999999595 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6779999999999999361 5.6779999999999999361 y final -7.606499999999999595 7.606499999999999595 z final -5.7389000000000001123 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6779999999999999361 5.6779999999999999361 y final -7.606499999999999595 7.606499999999999595 z final -5.7389000000000001123 5.7389000000000001123 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6779999999999999361 5.6779999999999999361 y final -7.606499999999999595 7.606499999999999595 z final -5.7389000000000001123 5.7389000000000001123 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6779999999999999361 5.6779999999999999361 y final -7.606499999999999595 7.606499999999999595 z final -5.7389000000000001123 5.7389000000000001123 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6779999999999999361 5.6779999999999999361 y final -7.606499999999999595 7.606499999999999595 z final -5.7389000000000001123 5.7389000000000001123 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.678 -7.6045984 -5.7374653) to (5.678 7.6045984 5.7374653) with tilt (0 0 0) triclinic box = (-5.678 -7.6065 -5.7374653) to (5.678 7.6065 5.7374653) with tilt (0 0 0) triclinic box = (-5.678 -7.6065 -5.7389) to (5.678 7.6065 5.7389) with tilt (0 0 0) triclinic box = (-5.678 -7.6065 -5.7389) to (5.678 7.6065 5.7389) with tilt (0 0 0) triclinic box = (-5.678 -7.6065 -5.7389) to (5.678 7.6065 5.7389) with tilt (0 0 0) triclinic box = (-5.678 -7.6065 -5.7389) to (5.678 7.6065 5.7389) 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) = 0.28884737 grid = 15 20 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00027188416 estimated relative force accuracy = 8.1877109e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13662 4800 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step v_fmax_eVperA v_E_eV v_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 9.6029423 -1.76288 98272.213 106493.78 10551.123 6060.9666 69436.345 -16371.426 -40.652979 96987.133 105101.19 10413.149 5981.709 68528.345 -16157.341 Loop time of 4.71e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6292 ave 6292 max 6292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106712 ave 106712 max 106712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106712 Ave neighs/atom = 555.79167 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 70833.824097800301388 variable argminscale string $(v_currscale) variable argminscale string 1 variable argminstep string $(v_stepnum) variable argminstep string 0 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6794195000000007312 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6794195000000007312 5.6794195000000007312 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6794195000000007312 5.6794195000000007312 y final -7.6084016249999999459 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6794195000000007312 5.6794195000000007312 y final -7.6084016249999999459 7.6084016249999999459 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6794195000000007312 5.6794195000000007312 y final -7.6084016249999999459 7.6084016249999999459 z final -5.7403347250000003044 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6794195000000007312 5.6794195000000007312 y final -7.6084016249999999459 7.6084016249999999459 z final -5.7403347250000003044 5.7403347250000003044 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6794195000000007312 5.6794195000000007312 y final -7.6084016249999999459 7.6084016249999999459 z final -5.7403347250000003044 5.7403347250000003044 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6794195000000007312 5.6794195000000007312 y final -7.6084016249999999459 7.6084016249999999459 z final -5.7403347250000003044 5.7403347250000003044 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6794195000000007312 5.6794195000000007312 y final -7.6084016249999999459 7.6084016249999999459 z final -5.7403347250000003044 5.7403347250000003044 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6794195 -7.6065 -5.7389) to (5.6794195 7.6065 5.7389) with tilt (0 0 0) triclinic box = (-5.6794195 -7.6084016 -5.7389) to (5.6794195 7.6084016 5.7389) with tilt (0 0 0) triclinic box = (-5.6794195 -7.6084016 -5.7403347) to (5.6794195 7.6084016 5.7403347) with tilt (0 0 0) triclinic box = (-5.6794195 -7.6084016 -5.7403347) to (5.6794195 7.6084016 5.7403347) with tilt (0 0 0) triclinic box = (-5.6794195 -7.6084016 -5.7403347) to (5.6794195 7.6084016 5.7403347) with tilt (0 0 0) triclinic box = (-5.6794195 -7.6084016 -5.7403347) to (5.6794195 7.6084016 5.7403347) 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) = 0.29020629 grid = 16 20 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00024232154 estimated relative force accuracy = 7.2974411e-07 using double precision KISS FFT 3d grid and FFT values/proc = 14283 5120 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.26 | 10.26 | 10.26 Mbytes Step v_fmax_eVperA v_E_eV v_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 9.5709516 -1.7632248 97109.9 105361.38 9830.2982 6041.2552 69175.344 -16303.413 -40.66093 95840.02 103983.6 9701.75 5962.2553 68270.757 -16090.218 Loop time of 4.9e-07 on 1 procs for 0 steps with 192 atoms 204.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.9e-07 | | |100.00 Nlocal: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6292 ave 6292 max 6292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106674 ave 106674 max 106674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106674 Ave neighs/atom = 555.59375 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 69841.790546898744651 variable argminscale string $(v_currscale) variable argminscale string 1.0002500000000000835 variable argminstep string $(v_stepnum) variable argminstep string 1 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6808389999999997499 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6808389999999997499 5.6808389999999997499 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6808389999999997499 5.6808389999999997499 y final -7.6103032499999994087 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6808389999999997499 5.6808389999999997499 y final -7.6103032499999994087 7.6103032499999994087 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6808389999999997499 5.6808389999999997499 y final -7.6103032499999994087 7.6103032499999994087 z final -5.7417694499999996083 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6808389999999997499 5.6808389999999997499 y final -7.6103032499999994087 7.6103032499999994087 z final -5.7417694499999996083 5.7417694499999996083 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6808389999999997499 5.6808389999999997499 y final -7.6103032499999994087 7.6103032499999994087 z final -5.7417694499999996083 5.7417694499999996083 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6808389999999997499 5.6808389999999997499 y final -7.6103032499999994087 7.6103032499999994087 z final -5.7417694499999996083 5.7417694499999996083 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6808389999999997499 5.6808389999999997499 y final -7.6103032499999994087 7.6103032499999994087 z final -5.7417694499999996083 5.7417694499999996083 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.680839 -7.6084016 -5.7403347) to (5.680839 7.6084016 5.7403347) with tilt (0 0 0) triclinic box = (-5.680839 -7.6103032 -5.7403347) to (5.680839 7.6103032 5.7403347) with tilt (0 0 0) triclinic box = (-5.680839 -7.6103032 -5.7417694) to (5.680839 7.6103032 5.7417694) with tilt (0 0 0) triclinic box = (-5.680839 -7.6103032 -5.7417694) to (5.680839 7.6103032 5.7417694) with tilt (0 0 0) triclinic box = (-5.680839 -7.6103032 -5.7417694) to (5.680839 7.6103032 5.7417694) with tilt (0 0 0) triclinic box = (-5.680839 -7.6103032 -5.7417694) to (5.680839 7.6103032 5.7417694) 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) = 0.29019358 grid = 16 20 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00024249009 estimated relative force accuracy = 7.302517e-07 using double precision KISS FFT 3d grid and FFT values/proc = 14283 5120 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.26 | 10.26 | 10.26 Mbytes Step v_fmax_eVperA v_E_eV v_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 9.539088 -1.7635623 95951.31 104233.25 9112.903 6021.522 68915.413 -16235.705 -40.668713 94696.581 102870.22 8993.736 5942.7802 68014.225 -16023.395 Loop time of 4.41e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6292 ave 6292 max 6292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106622 ave 106622 max 106622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106622 Ave neighs/atom = 555.32292 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 68853.512696539342869 variable argminscale string $(v_currscale) variable argminscale string 1.0004999999999999449 variable argminstep string $(v_stepnum) variable argminstep string 2 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6822584999999996569 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6822584999999996569 5.6822584999999996569 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6822584999999996569 5.6822584999999996569 y final -7.6122048749999997597 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6822584999999996569 5.6822584999999996569 y final -7.6122048749999997597 7.6122048749999997597 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6822584999999996569 5.6822584999999996569 y final -7.6122048749999997597 7.6122048749999997597 z final -5.7432041750000006886 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6822584999999996569 5.6822584999999996569 y final -7.6122048749999997597 7.6122048749999997597 z final -5.7432041750000006886 5.7432041750000006886 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6822584999999996569 5.6822584999999996569 y final -7.6122048749999997597 7.6122048749999997597 z final -5.7432041750000006886 5.7432041750000006886 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6822584999999996569 5.6822584999999996569 y final -7.6122048749999997597 7.6122048749999997597 z final -5.7432041750000006886 5.7432041750000006886 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6822584999999996569 5.6822584999999996569 y final -7.6122048749999997597 7.6122048749999997597 z final -5.7432041750000006886 5.7432041750000006886 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6822585 -7.6103032 -5.7417694) to (5.6822585 7.6103032 5.7417694) with tilt (0 0 0) triclinic box = (-5.6822585 -7.6122049 -5.7417694) to (5.6822585 7.6122049 5.7417694) with tilt (0 0 0) triclinic box = (-5.6822585 -7.6122049 -5.7432042) to (5.6822585 7.6122049 5.7432042) with tilt (0 0 0) triclinic box = (-5.6822585 -7.6122049 -5.7432042) to (5.6822585 7.6122049 5.7432042) with tilt (0 0 0) triclinic box = (-5.6822585 -7.6122049 -5.7432042) to (5.6822585 7.6122049 5.7432042) with tilt (0 0 0) triclinic box = (-5.6822585 -7.6122049 -5.7432042) to (5.6822585 7.6122049 5.7432042) 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) = 0.29018086 grid = 16 20 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00024265873 estimated relative force accuracy = 7.3075957e-07 using double precision KISS FFT 3d grid and FFT values/proc = 14283 5120 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.26 | 10.26 | 10.26 Mbytes Step v_fmax_eVperA v_E_eV v_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 9.5073492 -1.7638971 94796.162 103107.47 8396.4171 6001.88 68656.09 -16168.238 -40.676435 93556.538 101759.16 8286.6194 5923.395 67758.293 -15956.81 Loop time of 4.51e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6292 ave 6292 max 6292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106546 ave 106546 max 106546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106546 Ave neighs/atom = 554.92708 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 67867.440315113271936 variable argminscale string $(v_currscale) variable argminscale string 1.0007500000000000284 variable argminstep string $(v_stepnum) variable argminstep string 3 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6836779999999995638 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6836779999999995638 5.6836779999999995638 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6836779999999995638 5.6836779999999995638 y final -7.6141064999999983343 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6836779999999995638 5.6836779999999995638 y final -7.6141064999999983343 7.6141064999999983343 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6836779999999995638 5.6836779999999995638 y final -7.6141064999999983343 7.6141064999999983343 z final -5.7446388999999991043 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6836779999999995638 5.6836779999999995638 y final -7.6141064999999983343 7.6141064999999983343 z final -5.7446388999999991043 5.7446388999999991043 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6836779999999995638 5.6836779999999995638 y final -7.6141064999999983343 7.6141064999999983343 z final -5.7446388999999991043 5.7446388999999991043 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6836779999999995638 5.6836779999999995638 y final -7.6141064999999983343 7.6141064999999983343 z final -5.7446388999999991043 5.7446388999999991043 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6836779999999995638 5.6836779999999995638 y final -7.6141064999999983343 7.6141064999999983343 z final -5.7446388999999991043 5.7446388999999991043 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.683678 -7.6122049 -5.7432042) to (5.683678 7.6122049 5.7432042) with tilt (0 0 0) triclinic box = (-5.683678 -7.6141065 -5.7432042) to (5.683678 7.6141065 5.7432042) with tilt (0 0 0) triclinic box = (-5.683678 -7.6141065 -5.7446389) to (5.683678 7.6141065 5.7446389) with tilt (0 0 0) triclinic box = (-5.683678 -7.6141065 -5.7446389) to (5.683678 7.6141065 5.7446389) with tilt (0 0 0) triclinic box = (-5.683678 -7.6141065 -5.7446389) to (5.683678 7.6141065 5.7446389) with tilt (0 0 0) triclinic box = (-5.683678 -7.6141065 -5.7446389) to (5.683678 7.6141065 5.7446389) 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) = 0.29016815 grid = 16 20 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00024282747 estimated relative force accuracy = 7.3126772e-07 using double precision KISS FFT 3d grid and FFT values/proc = 14283 5120 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.26 | 10.26 | 10.26 Mbytes Step v_fmax_eVperA v_E_eV v_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 9.4757359 -1.7642268 93644.594 101984.84 7682.1587 5982.3266 68397.626 -16101.017 -40.684038 92420.029 100651.21 7581.7012 5904.0973 67503.209 -15890.469 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6292 ave 6292 max 6292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106422 ave 106422 max 106422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106422 Ave neighs/atom = 554.28125 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 66884.312494832833181 variable argminscale string $(v_currscale) variable argminscale string 1.0009999999999998899 variable argminstep string $(v_stepnum) variable argminstep string 4 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6850974999999994708 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6850974999999994708 5.6850974999999994708 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6850974999999994708 5.6850974999999994708 y final -7.6160081249999995734 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6850974999999994708 5.6850974999999994708 y final -7.6160081249999995734 7.6160081249999995734 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6850974999999994708 5.6850974999999994708 y final -7.6160081249999995734 7.6160081249999995734 z final -5.7460736250000001846 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6850974999999994708 5.6850974999999994708 y final -7.6160081249999995734 7.6160081249999995734 z final -5.7460736250000001846 5.7460736250000001846 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6850974999999994708 5.6850974999999994708 y final -7.6160081249999995734 7.6160081249999995734 z final -5.7460736250000001846 5.7460736250000001846 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6850974999999994708 5.6850974999999994708 y final -7.6160081249999995734 7.6160081249999995734 z final -5.7460736250000001846 5.7460736250000001846 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6850974999999994708 5.6850974999999994708 y final -7.6160081249999995734 7.6160081249999995734 z final -5.7460736250000001846 5.7460736250000001846 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6850975 -7.6141065 -5.7446389) to (5.6850975 7.6141065 5.7446389) with tilt (0 0 0) triclinic box = (-5.6850975 -7.6160081 -5.7446389) to (5.6850975 7.6160081 5.7446389) with tilt (0 0 0) triclinic box = (-5.6850975 -7.6160081 -5.7460736) to (5.6850975 7.6160081 5.7460736) with tilt (0 0 0) triclinic box = (-5.6850975 -7.6160081 -5.7460736) to (5.6850975 7.6160081 5.7460736) with tilt (0 0 0) triclinic box = (-5.6850975 -7.6160081 -5.7460736) to (5.6850975 7.6160081 5.7460736) with tilt (0 0 0) triclinic box = (-5.6850975 -7.6160081 -5.7460736) to (5.6850975 7.6160081 5.7460736) 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) = 0.29015544 grid = 16 20 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00024299631 estimated relative force accuracy = 7.3177616e-07 using double precision KISS FFT 3d grid and FFT values/proc = 14283 5120 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.26 | 10.26 | 10.26 Mbytes Step v_fmax_eVperA v_E_eV v_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 9.4442469 -1.7645529 92496.188 100865.07 6970.0163 5962.8233 68140.061 -16034.094 -40.691556 91286.64 99546.086 6878.8713 5884.849 67249.011 -15824.421 Loop time of 4.71e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6292 ave 6292 max 6292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106362 ave 106362 max 106362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106362 Ave neighs/atom = 553.96875 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 65903.865739862449118 variable argminscale string $(v_currscale) variable argminscale string 1.0012499999999999734 variable argminstep string $(v_stepnum) variable argminstep string 5 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6865170000000002659 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6865170000000002659 5.6865170000000002659 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6865170000000002659 5.6865170000000002659 y final -7.6179097499999999243 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6865170000000002659 5.6865170000000002659 y final -7.6179097499999999243 7.6179097499999999243 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6865170000000002659 5.6865170000000002659 y final -7.6179097499999999243 7.6179097499999999243 z final -5.7475083500000003767 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6865170000000002659 5.6865170000000002659 y final -7.6179097499999999243 7.6179097499999999243 z final -5.7475083500000003767 5.7475083500000003767 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6865170000000002659 5.6865170000000002659 y final -7.6179097499999999243 7.6179097499999999243 z final -5.7475083500000003767 5.7475083500000003767 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6865170000000002659 5.6865170000000002659 y final -7.6179097499999999243 7.6179097499999999243 z final -5.7475083500000003767 5.7475083500000003767 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6865170000000002659 5.6865170000000002659 y final -7.6179097499999999243 7.6179097499999999243 z final -5.7475083500000003767 5.7475083500000003767 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.686517 -7.6160081 -5.7460736) to (5.686517 7.6160081 5.7460736) with tilt (0 0 0) triclinic box = (-5.686517 -7.6179097 -5.7460736) to (5.686517 7.6179097 5.7460736) with tilt (0 0 0) triclinic box = (-5.686517 -7.6179097 -5.7475084) to (5.686517 7.6179097 5.7475084) with tilt (0 0 0) triclinic box = (-5.686517 -7.6179097 -5.7475084) to (5.686517 7.6179097 5.7475084) with tilt (0 0 0) triclinic box = (-5.686517 -7.6179097 -5.7475084) to (5.686517 7.6179097 5.7475084) with tilt (0 0 0) triclinic box = (-5.686517 -7.6179097 -5.7475084) to (5.686517 7.6179097 5.7475084) 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) = 0.29014273 grid = 16 20 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00024316524 estimated relative force accuracy = 7.3228489e-07 using double precision KISS FFT 3d grid and FFT values/proc = 14283 5120 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.26 | 10.26 | 10.26 Mbytes Step v_fmax_eVperA v_E_eV v_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 9.4128827 -1.7648738 91351.488 99748.433 6260.2474 5943.4183 67883.26 -15967.451 -40.698956 90156.909 98444.05 6178.3838 5865.6978 66995.569 -15758.649 Loop time of 4.51e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6292 ave 6292 max 6292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106310 ave 106310 max 106310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106310 Ave neighs/atom = 553.69792 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 64926.447581209155032 variable argminscale string $(v_currscale) variable argminscale string 1.0015000000000000568 variable argminstep string $(v_stepnum) variable argminstep string 6 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6879364999999992847 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6879364999999992847 5.6879364999999992847 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6879364999999992847 5.6879364999999992847 y final -7.6198113749999993871 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6879364999999992847 5.6879364999999992847 y final -7.6198113749999993871 7.6198113749999993871 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6879364999999992847 5.6879364999999992847 y final -7.6198113749999993871 7.6198113749999993871 z final -5.7489430749999996806 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6879364999999992847 5.6879364999999992847 y final -7.6198113749999993871 7.6198113749999993871 z final -5.7489430749999996806 5.7489430749999996806 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6879364999999992847 5.6879364999999992847 y final -7.6198113749999993871 7.6198113749999993871 z final -5.7489430749999996806 5.7489430749999996806 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6879364999999992847 5.6879364999999992847 y final -7.6198113749999993871 7.6198113749999993871 z final -5.7489430749999996806 5.7489430749999996806 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6879364999999992847 5.6879364999999992847 y final -7.6198113749999993871 7.6198113749999993871 z final -5.7489430749999996806 5.7489430749999996806 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6879365 -7.6179097 -5.7475084) to (5.6879365 7.6179097 5.7475084) with tilt (0 0 0) triclinic box = (-5.6879365 -7.6198114 -5.7475084) to (5.6879365 7.6198114 5.7475084) with tilt (0 0 0) triclinic box = (-5.6879365 -7.6198114 -5.7489431) to (5.6879365 7.6198114 5.7489431) with tilt (0 0 0) triclinic box = (-5.6879365 -7.6198114 -5.7489431) to (5.6879365 7.6198114 5.7489431) with tilt (0 0 0) triclinic box = (-5.6879365 -7.6198114 -5.7489431) to (5.6879365 7.6198114 5.7489431) with tilt (0 0 0) triclinic box = (-5.6879365 -7.6198114 -5.7489431) to (5.6879365 7.6198114 5.7489431) 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) = 0.29013003 grid = 16 20 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00024333426 estimated relative force accuracy = 7.3279389e-07 using double precision KISS FFT 3d grid and FFT values/proc = 14283 5120 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.26 | 10.26 | 10.26 Mbytes Step v_fmax_eVperA v_E_eV v_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 9.381641 -1.7651869 90210.102 98635.664 5555.0349 5924.1638 67626.892 -15901.311 -40.706177 89030.449 97345.832 5482.3932 5846.6951 66742.553 -15693.374 Loop time of 4.81e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6292 ave 6292 max 6292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106210 ave 106210 max 106210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106210 Ave neighs/atom = 553.17708 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 63952.891394370053604 variable argminscale string $(v_currscale) variable argminscale string 1.0017499999999999183 variable argminstep string $(v_stepnum) variable argminstep string 7 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6893560000000000798 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6893560000000000798 5.6893560000000000798 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6893560000000000798 5.6893560000000000798 y final -7.6217129999999997381 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6893560000000000798 5.6893560000000000798 y final -7.6217129999999997381 7.6217129999999997381 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6893560000000000798 5.6893560000000000798 y final -7.6217129999999997381 7.6217129999999997381 z final -5.7503777999999998727 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6893560000000000798 5.6893560000000000798 y final -7.6217129999999997381 7.6217129999999997381 z final -5.7503777999999998727 5.7503777999999998727 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6893560000000000798 5.6893560000000000798 y final -7.6217129999999997381 7.6217129999999997381 z final -5.7503777999999998727 5.7503777999999998727 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6893560000000000798 5.6893560000000000798 y final -7.6217129999999997381 7.6217129999999997381 z final -5.7503777999999998727 5.7503777999999998727 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6893560000000000798 5.6893560000000000798 y final -7.6217129999999997381 7.6217129999999997381 z final -5.7503777999999998727 5.7503777999999998727 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.689356 -7.6198114 -5.7489431) to (5.689356 7.6198114 5.7489431) with tilt (0 0 0) triclinic box = (-5.689356 -7.621713 -5.7489431) to (5.689356 7.621713 5.7489431) with tilt (0 0 0) triclinic box = (-5.689356 -7.621713 -5.7503778) to (5.689356 7.621713 5.7503778) with tilt (0 0 0) triclinic box = (-5.689356 -7.621713 -5.7503778) to (5.689356 7.621713 5.7503778) with tilt (0 0 0) triclinic box = (-5.689356 -7.621713 -5.7503778) to (5.689356 7.621713 5.7503778) with tilt (0 0 0) triclinic box = (-5.689356 -7.621713 -5.7503778) to (5.689356 7.621713 5.7503778) 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) = 0.29011732 grid = 16 20 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00024350338 estimated relative force accuracy = 7.3330319e-07 using double precision KISS FFT 3d grid and FFT values/proc = 14283 5120 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.26 | 10.26 | 10.26 Mbytes Step v_fmax_eVperA v_E_eV v_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 9.350522 -1.7654989 89072.267 97525.053 4849.6 5904.8821 67371.682 -15835.203 -40.713371 87907.493 96249.744 4786.1831 5827.6656 66490.68 -15628.131 Loop time of 4.6e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6292 ave 6292 max 6292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106210 ave 106210 max 106210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106210 Ave neighs/atom = 553.17708 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 62981.139851536841888 variable argminscale string $(v_currscale) variable argminscale string 1.0020000000000000018 variable argminstep string $(v_stepnum) variable argminstep string 8 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6907754999999999868 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6907754999999999868 5.6907754999999999868 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6907754999999999868 5.6907754999999999868 y final -7.623614625000000089 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6907754999999999868 5.6907754999999999868 y final -7.623614625000000089 7.623614625000000089 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6907754999999999868 5.6907754999999999868 y final -7.623614625000000089 7.623614625000000089 z final -5.751812525000000953 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6907754999999999868 5.6907754999999999868 y final -7.623614625000000089 7.623614625000000089 z final -5.751812525000000953 5.751812525000000953 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6907754999999999868 5.6907754999999999868 y final -7.623614625000000089 7.623614625000000089 z final -5.751812525000000953 5.751812525000000953 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6907754999999999868 5.6907754999999999868 y final -7.623614625000000089 7.623614625000000089 z final -5.751812525000000953 5.751812525000000953 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6907754999999999868 5.6907754999999999868 y final -7.623614625000000089 7.623614625000000089 z final -5.751812525000000953 5.751812525000000953 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6907755 -7.621713 -5.7503778) to (5.6907755 7.621713 5.7503778) with tilt (0 0 0) triclinic box = (-5.6907755 -7.6236146 -5.7503778) to (5.6907755 7.6236146 5.7503778) with tilt (0 0 0) triclinic box = (-5.6907755 -7.6236146 -5.7518125) to (5.6907755 7.6236146 5.7518125) with tilt (0 0 0) triclinic box = (-5.6907755 -7.6236146 -5.7518125) to (5.6907755 7.6236146 5.7518125) with tilt (0 0 0) triclinic box = (-5.6907755 -7.6236146 -5.7518125) to (5.6907755 7.6236146 5.7518125) with tilt (0 0 0) triclinic box = (-5.6907755 -7.6236146 -5.7518125) to (5.6907755 7.6236146 5.7518125) 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) = 0.28862312 grid = 16 20 15 stencil order = 5 estimated absolute RMS force accuracy = 0.0002760898 estimated relative force accuracy = 8.3143623e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13662 4800 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 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 9.3195271 -1.7658064 87937.701 96417.733 4146.4679 5885.6548 67117.354 -15769.378 -40.720463 86787.763 95156.904 4092.2456 5808.6896 66239.678 -15563.166 Loop time of 4.81e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6292 ave 6292 max 6292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106182 ave 106182 max 106182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106182 Ave neighs/atom = 553.03125 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 62012.304060140486399 variable argminscale string $(v_currscale) variable argminscale string 1.0022500000000000853 variable argminstep string $(v_stepnum) variable argminstep string 9 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6921949999999998937 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6921949999999998937 5.6921949999999998937 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6921949999999998937 5.6921949999999998937 y final -7.6255162499999995518 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6921949999999998937 5.6921949999999998937 y final -7.6255162499999995518 7.6255162499999995518 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6921949999999998937 5.6921949999999998937 y final -7.6255162499999995518 7.6255162499999995518 z final -5.7532472499999993687 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6921949999999998937 5.6921949999999998937 y final -7.6255162499999995518 7.6255162499999995518 z final -5.7532472499999993687 5.7532472499999993687 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6921949999999998937 5.6921949999999998937 y final -7.6255162499999995518 7.6255162499999995518 z final -5.7532472499999993687 5.7532472499999993687 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6921949999999998937 5.6921949999999998937 y final -7.6255162499999995518 7.6255162499999995518 z final -5.7532472499999993687 5.7532472499999993687 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6921949999999998937 5.6921949999999998937 y final -7.6255162499999995518 7.6255162499999995518 z final -5.7532472499999993687 5.7532472499999993687 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.692195 -7.6236146 -5.7518125) to (5.692195 7.6236146 5.7518125) with tilt (0 0 0) triclinic box = (-5.692195 -7.6255162 -5.7518125) to (5.692195 7.6255162 5.7518125) with tilt (0 0 0) triclinic box = (-5.692195 -7.6255162 -5.7532472) to (5.692195 7.6255162 5.7532472) with tilt (0 0 0) triclinic box = (-5.692195 -7.6255162 -5.7532472) to (5.692195 7.6255162 5.7532472) with tilt (0 0 0) triclinic box = (-5.692195 -7.6255162 -5.7532472) to (5.692195 7.6255162 5.7532472) with tilt (0 0 0) triclinic box = (-5.692195 -7.6255162 -5.7532472) to (5.692195 7.6255162 5.7532472) 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) = 0.29009191 grid = 16 20 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0002438419 estimated relative force accuracy = 7.3432263e-07 using double precision KISS FFT 3d grid and FFT values/proc = 14283 5120 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.26 | 10.26 | 10.26 Mbytes Step v_fmax_eVperA v_E_eV v_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 9.2886546 -1.7661082 86806.505 95313.27 3445.5812 5866.6094 66863.808 -15703.759 -40.727423 85671.359 94066.883 3400.5242 5789.8933 65989.448 -15498.405 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6292 ave 6292 max 6292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106092 ave 106092 max 106092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106092 Ave neighs/atom = 552.5625 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 61046.255562467813434 variable argminscale string $(v_currscale) variable argminscale string 1.0024999999999999467 variable argminstep string $(v_stepnum) variable argminstep string 10 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6936144999999998007 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6936144999999998007 5.6936144999999998007 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6936144999999998007 5.6936144999999998007 y final -7.6274178749999999027 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6936144999999998007 5.6936144999999998007 y final -7.6274178749999999027 7.6274178749999999027 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6936144999999998007 5.6936144999999998007 y final -7.6274178749999999027 7.6274178749999999027 z final -5.754681975000000449 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6936144999999998007 5.6936144999999998007 y final -7.6274178749999999027 7.6274178749999999027 z final -5.754681975000000449 5.754681975000000449 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6936144999999998007 5.6936144999999998007 y final -7.6274178749999999027 7.6274178749999999027 z final -5.754681975000000449 5.754681975000000449 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6936144999999998007 5.6936144999999998007 y final -7.6274178749999999027 7.6274178749999999027 z final -5.754681975000000449 5.754681975000000449 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6936144999999998007 5.6936144999999998007 y final -7.6274178749999999027 7.6274178749999999027 z final -5.754681975000000449 5.754681975000000449 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6936145 -7.6255162 -5.7532472) to (5.6936145 7.6255162 5.7532472) with tilt (0 0 0) triclinic box = (-5.6936145 -7.6274179 -5.7532472) to (5.6936145 7.6274179 5.7532472) with tilt (0 0 0) triclinic box = (-5.6936145 -7.6274179 -5.754682) to (5.6936145 7.6274179 5.754682) with tilt (0 0 0) triclinic box = (-5.6936145 -7.6274179 -5.754682) to (5.6936145 7.6274179 5.754682) with tilt (0 0 0) triclinic box = (-5.6936145 -7.6274179 -5.754682) to (5.6936145 7.6274179 5.754682) with tilt (0 0 0) triclinic box = (-5.6936145 -7.6274179 -5.754682) to (5.6936145 7.6274179 5.754682) 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) = 0.28870485 grid = 15 20 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00027399902 estimated relative force accuracy = 8.251399e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13662 4800 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step v_fmax_eVperA v_E_eV v_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 9.2579021 -1.7664059 85678.975 94211.896 2746.6037 5847.4984 66611.171 -15638.462 -40.734289 84558.574 92979.912 2710.6871 5771.0322 65740.114 -15433.962 Loop time of 4.5e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6292 ave 6292 max 6292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106042 ave 106042 max 106042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106042 Ave neighs/atom = 552.30208 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 60083.057589277115767 variable argminscale string $(v_currscale) variable argminscale string 1.0027500000000000302 variable argminstep string $(v_stepnum) variable argminstep string 11 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6950339999999997076 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6950339999999997076 5.6950339999999997076 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6950339999999997076 5.6950339999999997076 y final -7.6293194999999984773 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6950339999999997076 5.6950339999999997076 y final -7.6293194999999984773 7.6293194999999984773 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6950339999999997076 5.6950339999999997076 y final -7.6293194999999984773 7.6293194999999984773 z final -5.7561166999999997529 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6950339999999997076 5.6950339999999997076 y final -7.6293194999999984773 7.6293194999999984773 z final -5.7561166999999997529 5.7561166999999997529 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6950339999999997076 5.6950339999999997076 y final -7.6293194999999984773 7.6293194999999984773 z final -5.7561166999999997529 5.7561166999999997529 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6950339999999997076 5.6950339999999997076 y final -7.6293194999999984773 7.6293194999999984773 z final -5.7561166999999997529 5.7561166999999997529 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6950339999999997076 5.6950339999999997076 y final -7.6293194999999984773 7.6293194999999984773 z final -5.7561166999999997529 5.7561166999999997529 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.695034 -7.6274179 -5.754682) to (5.695034 7.6274179 5.754682) with tilt (0 0 0) triclinic box = (-5.695034 -7.6293195 -5.754682) to (5.695034 7.6293195 5.754682) with tilt (0 0 0) triclinic box = (-5.695034 -7.6293195 -5.7561167) to (5.695034 7.6293195 5.7561167) with tilt (0 0 0) triclinic box = (-5.695034 -7.6293195 -5.7561167) to (5.695034 7.6293195 5.7561167) with tilt (0 0 0) triclinic box = (-5.695034 -7.6293195 -5.7561167) to (5.695034 7.6293195 5.7561167) with tilt (0 0 0) triclinic box = (-5.695034 -7.6293195 -5.7561167) to (5.695034 7.6293195 5.7561167) 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) = 0.29006651 grid = 16 20 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0002441808 estimated relative force accuracy = 7.3534321e-07 using double precision KISS FFT 3d grid and FFT values/proc = 14283 5120 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.26 | 10.26 | 10.26 Mbytes Step v_fmax_eVperA v_E_eV v_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 9.2272719 -1.7666993 84554.25 93113.322 2050.3812 5828.5874 66359.226 -15573.557 -40.741054 83448.557 91895.704 2023.5689 5752.3686 65491.464 -15369.906 Loop time of 5.11e-07 on 1 procs for 0 steps with 192 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 | | 5.11e-07 | | |100.00 Nlocal: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6292 ave 6292 max 6292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105900 ave 105900 max 105900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105900 Ave neighs/atom = 551.5625 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 59122.609988560077909 variable argminscale string $(v_currscale) variable argminscale string 1.0029999999999998916 variable argminstep string $(v_stepnum) variable argminstep string 12 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6964534999999996145 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6964534999999996145 5.6964534999999996145 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6964534999999996145 5.6964534999999996145 y final -7.6312211249999997165 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6964534999999996145 5.6964534999999996145 y final -7.6312211249999997165 7.6312211249999997165 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6964534999999996145 5.6964534999999996145 y final -7.6312211249999997165 7.6312211249999997165 z final -5.757551424999999945 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6964534999999996145 5.6964534999999996145 y final -7.6312211249999997165 7.6312211249999997165 z final -5.757551424999999945 5.757551424999999945 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6964534999999996145 5.6964534999999996145 y final -7.6312211249999997165 7.6312211249999997165 z final -5.757551424999999945 5.757551424999999945 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6964534999999996145 5.6964534999999996145 y final -7.6312211249999997165 7.6312211249999997165 z final -5.757551424999999945 5.757551424999999945 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6964534999999996145 5.6964534999999996145 y final -7.6312211249999997165 7.6312211249999997165 z final -5.757551424999999945 5.757551424999999945 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6964535 -7.6293195 -5.7561167) to (5.6964535 7.6293195 5.7561167) with tilt (0 0 0) triclinic box = (-5.6964535 -7.6312211 -5.7561167) to (5.6964535 7.6312211 5.7561167) with tilt (0 0 0) triclinic box = (-5.6964535 -7.6312211 -5.7575514) to (5.6964535 7.6312211 5.7575514) with tilt (0 0 0) triclinic box = (-5.6964535 -7.6312211 -5.7575514) to (5.6964535 7.6312211 5.7575514) with tilt (0 0 0) triclinic box = (-5.6964535 -7.6312211 -5.7575514) to (5.6964535 7.6312211 5.7575514) with tilt (0 0 0) triclinic box = (-5.6964535 -7.6312211 -5.7575514) to (5.6964535 7.6312211 5.7575514) 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) = 0.28867896 grid = 15 20 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00027438489 estimated relative force accuracy = 8.2630195e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13662 4800 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step v_fmax_eVperA v_E_eV v_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 9.196764 -1.7669858 83433.262 92019.1 1356.6663 5809.6493 66108.358 -15508.727 -40.747662 82342.228 90815.79 1338.9255 5733.6781 65243.877 -15305.923 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6292 ave 6292 max 6292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105864 ave 105864 max 105864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105864 Ave neighs/atom = 551.375 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 58165.647897393333551 variable argminscale string $(v_currscale) variable argminscale string 1.0032499999999999751 variable argminstep string $(v_stepnum) variable argminstep string 13 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6978730000000004097 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6978730000000004097 5.6978730000000004097 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6978730000000004097 5.6978730000000004097 y final -7.6331227500000000674 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6978730000000004097 5.6978730000000004097 y final -7.6331227500000000674 7.6331227500000000674 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6978730000000004097 5.6978730000000004097 y final -7.6331227500000000674 7.6331227500000000674 z final -5.7589861500000001371 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6978730000000004097 5.6978730000000004097 y final -7.6331227500000000674 7.6331227500000000674 z final -5.7589861500000001371 5.7589861500000001371 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6978730000000004097 5.6978730000000004097 y final -7.6331227500000000674 7.6331227500000000674 z final -5.7589861500000001371 5.7589861500000001371 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6978730000000004097 5.6978730000000004097 y final -7.6331227500000000674 7.6331227500000000674 z final -5.7589861500000001371 5.7589861500000001371 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6978730000000004097 5.6978730000000004097 y final -7.6331227500000000674 7.6331227500000000674 z final -5.7589861500000001371 5.7589861500000001371 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.697873 -7.6312211 -5.7575514) to (5.697873 7.6312211 5.7575514) with tilt (0 0 0) triclinic box = (-5.697873 -7.6331228 -5.7575514) to (5.697873 7.6331228 5.7575514) with tilt (0 0 0) triclinic box = (-5.697873 -7.6331228 -5.7589862) to (5.697873 7.6331228 5.7589862) with tilt (0 0 0) triclinic box = (-5.697873 -7.6331228 -5.7589862) to (5.697873 7.6331228 5.7589862) with tilt (0 0 0) triclinic box = (-5.697873 -7.6331228 -5.7589862) to (5.697873 7.6331228 5.7589862) with tilt (0 0 0) triclinic box = (-5.697873 -7.6331228 -5.7589862) to (5.697873 7.6331228 5.7589862) 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) = 0.28855828 grid = 16 20 15 stencil order = 5 estimated absolute RMS force accuracy = 0.00027706435 estimated relative force accuracy = 8.3437105e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13662 4800 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 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 9.1663761 -1.7672701 82315.3 90926.605 664.65129 5790.8855 65858.051 -15444.259 -40.754217 81238.885 89737.582 655.95983 5715.1596 64996.843 -15242.298 Loop time of 4.51e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6292 ave 6292 max 6292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105764 ave 105764 max 105764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105764 Ave neighs/atom = 550.85417 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 57210.808759457184351 variable argminscale string $(v_currscale) variable argminscale string 1.0035000000000000586 variable argminstep string $(v_stepnum) variable argminstep string 14 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6992924999999994284 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6992924999999994284 5.6992924999999994284 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6992924999999994284 5.6992924999999994284 y final -7.635024374999998642 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6992924999999994284 5.6992924999999994284 y final -7.635024374999998642 7.635024374999998642 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6992924999999994284 5.6992924999999994284 y final -7.635024374999998642 7.635024374999998642 z final -5.760420874999999441 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6992924999999994284 5.6992924999999994284 y final -7.635024374999998642 7.635024374999998642 z final -5.760420874999999441 5.760420874999999441 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6992924999999994284 5.6992924999999994284 y final -7.635024374999998642 7.635024374999998642 z final -5.760420874999999441 5.760420874999999441 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6992924999999994284 5.6992924999999994284 y final -7.635024374999998642 7.635024374999998642 z final -5.760420874999999441 5.760420874999999441 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6992924999999994284 5.6992924999999994284 y final -7.635024374999998642 7.635024374999998642 z final -5.760420874999999441 5.760420874999999441 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.6992925 -7.6331228 -5.7589862) to (5.6992925 7.6331228 5.7589862) with tilt (0 0 0) triclinic box = (-5.6992925 -7.6350244 -5.7589862) to (5.6992925 7.6350244 5.7589862) with tilt (0 0 0) triclinic box = (-5.6992925 -7.6350244 -5.7604209) to (5.6992925 7.6350244 5.7604209) with tilt (0 0 0) triclinic box = (-5.6992925 -7.6350244 -5.7604209) to (5.6992925 7.6350244 5.7604209) with tilt (0 0 0) triclinic box = (-5.6992925 -7.6350244 -5.7604209) to (5.6992925 7.6350244 5.7604209) with tilt (0 0 0) triclinic box = (-5.6992925 -7.6350244 -5.7604209) to (5.6992925 7.6350244 5.7604209) 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) = 0.28854531 grid = 16 20 15 stencil order = 5 estimated absolute RMS force accuracy = 0.00027725957 estimated relative force accuracy = 8.3495897e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13662 4800 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 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 9.1361069 -1.7675491 81200.804 89837.273 -25.465952 5772.108 65608.488 -15379.997 -40.760651 80138.963 88662.495 -25.132941 5696.6277 64750.544 -15178.877 Loop time of 4.6e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6292 ave 6292 max 6292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105648 ave 105648 max 105648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105648 Ave neighs/atom = 550.25 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 56258.774927562546509 variable argminscale string $(v_currscale) variable argminscale string 1.0037499999999999201 variable argminstep string $(v_stepnum) variable argminstep string 15 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7007120000000002236 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7007120000000002236 5.7007120000000002236 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7007120000000002236 5.7007120000000002236 y final -7.6369259999999998811 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7007120000000002236 5.7007120000000002236 y final -7.6369259999999998811 7.6369259999999998811 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7007120000000002236 5.7007120000000002236 y final -7.6369259999999998811 7.6369259999999998811 z final -5.7618556000000005213 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7007120000000002236 5.7007120000000002236 y final -7.6369259999999998811 7.6369259999999998811 z final -5.7618556000000005213 5.7618556000000005213 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7007120000000002236 5.7007120000000002236 y final -7.6369259999999998811 7.6369259999999998811 z final -5.7618556000000005213 5.7618556000000005213 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7007120000000002236 5.7007120000000002236 y final -7.6369259999999998811 7.6369259999999998811 z final -5.7618556000000005213 5.7618556000000005213 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7007120000000002236 5.7007120000000002236 y final -7.6369259999999998811 7.6369259999999998811 z final -5.7618556000000005213 5.7618556000000005213 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.700712 -7.6350244 -5.7604209) to (5.700712 7.6350244 5.7604209) with tilt (0 0 0) triclinic box = (-5.700712 -7.636926 -5.7604209) to (5.700712 7.636926 5.7604209) with tilt (0 0 0) triclinic box = (-5.700712 -7.636926 -5.7618556) to (5.700712 7.636926 5.7618556) with tilt (0 0 0) triclinic box = (-5.700712 -7.636926 -5.7618556) to (5.700712 7.636926 5.7618556) with tilt (0 0 0) triclinic box = (-5.700712 -7.636926 -5.7618556) to (5.700712 7.636926 5.7618556) with tilt (0 0 0) triclinic box = (-5.700712 -7.636926 -5.7618556) to (5.700712 7.636926 5.7618556) 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) = 0.29001572 grid = 16 20 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00024485973 estimated relative force accuracy = 7.373878e-07 using double precision KISS FFT 3d grid and FFT values/proc = 14283 5120 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.26 | 10.26 | 10.26 Mbytes Step v_fmax_eVperA v_E_eV v_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 9.1059584 -1.7678226 80089.987 88750.999 -713.21706 5753.6018 65359.943 -15315.886 -40.766959 79042.672 87590.426 -703.89051 5678.3635 64505.249 -15115.604 Loop time of 4.5e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6292 ave 6292 max 6292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105596 ave 105596 max 105596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105596 Ave neighs/atom = 549.97917 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 55309.735844205570174 variable argminscale string $(v_currscale) variable argminscale string 1.0040000000000000036 variable argminstep string $(v_stepnum) variable argminstep string 16 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7021315000000001305 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7021315000000001305 5.7021315000000001305 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7021315000000001305 5.7021315000000001305 y final -7.6388276250000002321 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7021315000000001305 5.7021315000000001305 y final -7.6388276250000002321 7.6388276250000002321 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7021315000000001305 5.7021315000000001305 y final -7.6388276250000002321 7.6388276250000002321 z final -5.7632903250000007134 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7021315000000001305 5.7021315000000001305 y final -7.6388276250000002321 7.6388276250000002321 z final -5.7632903250000007134 5.7632903250000007134 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7021315000000001305 5.7021315000000001305 y final -7.6388276250000002321 7.6388276250000002321 z final -5.7632903250000007134 5.7632903250000007134 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7021315000000001305 5.7021315000000001305 y final -7.6388276250000002321 7.6388276250000002321 z final -5.7632903250000007134 5.7632903250000007134 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7021315000000001305 5.7021315000000001305 y final -7.6388276250000002321 7.6388276250000002321 z final -5.7632903250000007134 5.7632903250000007134 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.7021315 -7.636926 -5.7618556) to (5.7021315 7.636926 5.7618556) with tilt (0 0 0) triclinic box = (-5.7021315 -7.6388276 -5.7618556) to (5.7021315 7.6388276 5.7618556) with tilt (0 0 0) triclinic box = (-5.7021315 -7.6388276 -5.7632903) to (5.7021315 7.6388276 5.7632903) with tilt (0 0 0) triclinic box = (-5.7021315 -7.6388276 -5.7632903) to (5.7021315 7.6388276 5.7632903) with tilt (0 0 0) triclinic box = (-5.7021315 -7.6388276 -5.7632903) to (5.7021315 7.6388276 5.7632903) with tilt (0 0 0) triclinic box = (-5.7021315 -7.6388276 -5.7632903) to (5.7021315 7.6388276 5.7632903) 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) = 0.28851939 grid = 16 20 15 stencil order = 5 estimated absolute RMS force accuracy = 0.00027765034 estimated relative force accuracy = 8.3613575e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13662 4800 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 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 9.0759303 -1.7680926 78982.272 87667.503 -1398.6339 5734.9406 65112.369 -15252.312 -40.773185 77949.442 86521.098 -1380.3443 5659.9463 64260.912 -15052.862 Loop time of 4.71e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6292 ave 6292 max 6292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105458 ave 105458 max 105458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105458 Ave neighs/atom = 549.26042 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 54363.398646335437661 variable argminscale string $(v_currscale) variable argminscale string 1.004250000000000087 variable argminstep string $(v_stepnum) variable argminstep string 17 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7035510000000000375 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7035510000000000375 5.7035510000000000375 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7035510000000000375 5.7035510000000000375 y final -7.6407292499999988067 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7035510000000000375 5.7035510000000000375 y final -7.6407292499999988067 7.6407292499999988067 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7035510000000000375 5.7035510000000000375 y final -7.6407292499999988067 7.6407292499999988067 z final -5.7647250500000000173 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7035510000000000375 5.7035510000000000375 y final -7.6407292499999988067 7.6407292499999988067 z final -5.7647250500000000173 5.7647250500000000173 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7035510000000000375 5.7035510000000000375 y final -7.6407292499999988067 7.6407292499999988067 z final -5.7647250500000000173 5.7647250500000000173 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7035510000000000375 5.7035510000000000375 y final -7.6407292499999988067 7.6407292499999988067 z final -5.7647250500000000173 5.7647250500000000173 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7035510000000000375 5.7035510000000000375 y final -7.6407292499999988067 7.6407292499999988067 z final -5.7647250500000000173 5.7647250500000000173 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.703551 -7.6388276 -5.7632903) to (5.703551 7.6388276 5.7632903) with tilt (0 0 0) triclinic box = (-5.703551 -7.6407292 -5.7632903) to (5.703551 7.6407292 5.7632903) with tilt (0 0 0) triclinic box = (-5.703551 -7.6407292 -5.7647251) to (5.703551 7.6407292 5.7647251) with tilt (0 0 0) triclinic box = (-5.703551 -7.6407292 -5.7647251) to (5.703551 7.6407292 5.7647251) with tilt (0 0 0) triclinic box = (-5.703551 -7.6407292 -5.7647251) to (5.703551 7.6407292 5.7647251) with tilt (0 0 0) triclinic box = (-5.703551 -7.6407292 -5.7647251) to (5.703551 7.6407292 5.7647251) 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) = 0.28850643 grid = 16 20 15 stencil order = 5 estimated absolute RMS force accuracy = 0.00027784588 estimated relative force accuracy = 8.3672462e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13662 4800 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 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 9.04602 -1.7683589 77877.635 86586.679 -2082.4502 5716.4025 64865.359 -15188.879 -40.779324 76859.25 85454.408 -2055.2185 5641.6506 64017.132 -14990.258 Loop time of 4.51e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6292 ave 6292 max 6292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105384 ave 105384 max 105384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105384 Ave neighs/atom = 548.875 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 53419.479873991942441 variable argminscale string $(v_currscale) variable argminscale string 1.0044999999999999485 variable argminstep string $(v_stepnum) variable argminstep string 18 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7049704999999999444 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7049704999999999444 5.7049704999999999444 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7049704999999999444 5.7049704999999999444 y final -7.6426308750000000458 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7049704999999999444 5.7049704999999999444 y final -7.6426308750000000458 7.6426308750000000458 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7049704999999999444 5.7049704999999999444 y final -7.6426308750000000458 7.6426308750000000458 z final -5.7661597750000002094 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7049704999999999444 5.7049704999999999444 y final -7.6426308750000000458 7.6426308750000000458 z final -5.7661597750000002094 5.7661597750000002094 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7049704999999999444 5.7049704999999999444 y final -7.6426308750000000458 7.6426308750000000458 z final -5.7661597750000002094 5.7661597750000002094 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7049704999999999444 5.7049704999999999444 y final -7.6426308750000000458 7.6426308750000000458 z final -5.7661597750000002094 5.7661597750000002094 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7049704999999999444 5.7049704999999999444 y final -7.6426308750000000458 7.6426308750000000458 z final -5.7661597750000002094 5.7661597750000002094 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.7049705 -7.6407292 -5.7647251) to (5.7049705 7.6407292 5.7647251) with tilt (0 0 0) triclinic box = (-5.7049705 -7.6426309 -5.7647251) to (5.7049705 7.6426309 5.7647251) with tilt (0 0 0) triclinic box = (-5.7049705 -7.6426309 -5.7661598) to (5.7049705 7.6426309 5.7661598) with tilt (0 0 0) triclinic box = (-5.7049705 -7.6426309 -5.7661598) to (5.7049705 7.6426309 5.7661598) with tilt (0 0 0) triclinic box = (-5.7049705 -7.6426309 -5.7661598) to (5.7049705 7.6426309 5.7661598) with tilt (0 0 0) triclinic box = (-5.7049705 -7.6426309 -5.7661598) to (5.7049705 7.6426309 5.7661598) 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) = 0.28997764 grid = 16 20 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00024536992 estimated relative force accuracy = 7.3892423e-07 using double precision KISS FFT 3d grid and FFT values/proc = 14283 5120 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.26 | 10.26 | 10.26 Mbytes Step v_fmax_eVperA v_E_eV v_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 9.0162267 -1.76862 76776.014 85508.816 -2764.1595 5697.965 64618.958 -15125.673 -40.785346 75772.035 84390.64 -2728.0133 5623.4542 63773.953 -14927.879 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6292 ave 6292 max 6292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105348 ave 105348 max 105348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105348 Ave neighs/atom = 548.6875 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 52478.220563601018512 variable argminscale string $(v_currscale) variable argminscale string 1.004750000000000032 variable argminstep string $(v_stepnum) variable argminstep string 19 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7063899999999989632 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7063899999999989632 5.7063899999999989632 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7063899999999989632 5.7063899999999989632 y final -7.6445324999999986204 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7063899999999989632 5.7063899999999989632 y final -7.6445324999999986204 7.6445324999999986204 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7063899999999989632 5.7063899999999989632 y final -7.6445324999999986204 7.6445324999999986204 z final -5.7675944999999995133 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7063899999999989632 5.7063899999999989632 y final -7.6445324999999986204 7.6445324999999986204 z final -5.7675944999999995133 5.7675944999999995133 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7063899999999989632 5.7063899999999989632 y final -7.6445324999999986204 7.6445324999999986204 z final -5.7675944999999995133 5.7675944999999995133 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7063899999999989632 5.7063899999999989632 y final -7.6445324999999986204 7.6445324999999986204 z final -5.7675944999999995133 5.7675944999999995133 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7063899999999989632 5.7063899999999989632 y final -7.6445324999999986204 7.6445324999999986204 z final -5.7675944999999995133 5.7675944999999995133 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.70639 -7.6426309 -5.7661598) to (5.70639 7.6426309 5.7661598) with tilt (0 0 0) triclinic box = (-5.70639 -7.6445325 -5.7661598) to (5.70639 7.6445325 5.7661598) with tilt (0 0 0) triclinic box = (-5.70639 -7.6445325 -5.7675945) to (5.70639 7.6445325 5.7675945) with tilt (0 0 0) triclinic box = (-5.70639 -7.6445325 -5.7675945) to (5.70639 7.6445325 5.7675945) with tilt (0 0 0) triclinic box = (-5.70639 -7.6445325 -5.7675945) to (5.70639 7.6445325 5.7675945) with tilt (0 0 0) triclinic box = (-5.70639 -7.6445325 -5.7675945) to (5.70639 7.6445325 5.7675945) 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) = 0.28996495 grid = 16 20 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00024554017 estimated relative force accuracy = 7.3943694e-07 using double precision KISS FFT 3d grid and FFT values/proc = 14283 5120 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.26 | 10.26 | 10.26 Mbytes Step v_fmax_eVperA v_E_eV v_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 8.9865522 -1.7688751 75679.377 84434.085 -3443.1303 5679.7089 64372.938 -15062.808 -40.79123 74689.738 83329.963 -3398.1054 5605.4368 63531.151 -14865.836 Loop time of 4.41e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6292 ave 6292 max 6292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105312 ave 105312 max 105312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105312 Ave neighs/atom = 548.5 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 51540.531884429408819 variable argminscale string $(v_currscale) variable argminscale string 1.0049999999999998934 variable argminstep string $(v_stepnum) variable argminstep string 20 next stepnum jump SELF startloop print "=============== Isotropic scan result =========================" =============== Isotropic scan result ========================= print "Minumum pressure ${minpress} found at scale ${argminscale} at step number ${argminstep}" Minumum pressure 51540.531884429408819 found at scale 1.0049999999999998934 at step number 20 change_box all x final $(v_argminscale*v_xlo_orig) $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.7063899999999989632 $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.7063899999999989632 5.7063899999999989632 y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.7063899999999989632 5.7063899999999989632 y final -7.6445324999999986204 $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.7063899999999989632 5.7063899999999989632 y final -7.6445324999999986204 7.6445324999999986204 z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.7063899999999989632 5.7063899999999989632 y final -7.6445324999999986204 7.6445324999999986204 z final -5.7675944999999995133 $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.7063899999999989632 5.7063899999999989632 y final -7.6445324999999986204 7.6445324999999986204 z final -5.7675944999999995133 5.7675944999999995133 xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.7063899999999989632 5.7063899999999989632 y final -7.6445324999999986204 7.6445324999999986204 z final -5.7675944999999995133 5.7675944999999995133 xy final 0 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.7063899999999989632 5.7063899999999989632 y final -7.6445324999999986204 7.6445324999999986204 z final -5.7675944999999995133 5.7675944999999995133 xy final 0 xz final 0 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.7063899999999989632 5.7063899999999989632 y final -7.6445324999999986204 7.6445324999999986204 z final -5.7675944999999995133 5.7675944999999995133 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-5.70639 -7.6445325 -5.7675945) to (5.70639 7.6445325 5.7675945) with tilt (0 0 0) triclinic box = (-5.70639 -7.6445325 -5.7675945) to (5.70639 7.6445325 5.7675945) with tilt (0 0 0) triclinic box = (-5.70639 -7.6445325 -5.7675945) to (5.70639 7.6445325 5.7675945) with tilt (0 0 0) triclinic box = (-5.70639 -7.6445325 -5.7675945) to (5.70639 7.6445325 5.7675945) with tilt (0 0 0) triclinic box = (-5.70639 -7.6445325 -5.7675945) to (5.70639 7.6445325 5.7675945) with tilt (0 0 0) triclinic box = (-5.70639 -7.6445325 -5.7675945) to (5.70639 7.6445325 5.7675945) 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) = 0.28996495 grid = 16 20 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00024554017 estimated relative force accuracy = 7.3943694e-07 using double precision KISS FFT 3d grid and FFT values/proc = 14283 5120 Generated 10 of 10 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) Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step v_fmax_eVperA v_E_eV v_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 -1.7688751 75679.377 84434.085 -3443.1303 5679.7089 64372.938 -15062.808 -40.79123 74689.738 83329.963 -3398.1054 5605.4368 63531.151 -14865.836 652 0 -1.7937477 -90.397854 -35.817352 49.495209 168.32223 491.58383 7.4031247 -41.364804 -89.215746 -35.348978 48.847973 166.12112 485.15552 7.306316 Loop time of 2.75661 on 1 procs for 652 steps with 192 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 = -40.7912295148108 -41.3648040385333 -41.3648040385333 Force two-norm initial, final = 3815.0227 15.461059 Force max component initial, final = 2446.0998 14.679533 Final line search alpha, max atom move = 6.6525445e-09 9.765625e-08 Iterations, force evaluations = 652 665 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4618 | 1.4618 | 1.4618 | 0.0 | 53.03 Bond | 0.0068749 | 0.0068749 | 0.0068749 | 0.0 | 0.25 Kspace | 0.43782 | 0.43782 | 0.43782 | 0.0 | 15.88 Neigh | 0.0041732 | 0.0041732 | 0.0041732 | 0.0 | 0.15 Comm | 0.015021 | 0.015021 | 0.015021 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00054266 | 0.00054266 | 0.00054266 | 0.0 | 0.02 Other | | 0.8304 | | | 30.12 Nlocal: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5996 ave 5996 max 5996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101900 ave 101900 max 101900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101900 Ave neighs/atom = 530.72917 Ave special neighs/atom = 2.6666667 Neighbor list builds = 1 Dangerous builds = 0 unfix 1 unfix 2 min_style fire min_modify integrator verlet tmax 2.0 tmin 0.0 minimize 0.0 $(v_ftol*v__u_force) 10000 700000 minimize 0.0 0.2306054801206949556 10000 700000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29026341 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002365281 estimated relative force accuracy = 7.1229734e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 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) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 652 6.854157 -1.7937479 -90.486693 -35.852726 49.783107 168.32338 491.56099 7.4023186 -41.36481 -89.303423 -35.38389 49.132106 166.12226 485.13298 7.3055204 774 0.0012923054 -1.8390968 -29563.194 -26297.325 -15827.06 -592.33941 6198.7158 1340.3466 -42.41058 -29176.604 -25953.442 -15620.094 -584.59355 6117.6569 1322.8192 Loop time of 0.361841 on 1 procs for 122 steps with 192 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -41.3648095281379 -42.4105777499406 -42.4105804430364 Force two-norm initial, final = 543.96166 0.22652532 Force max component initial, final = 158.06062 0.02980127 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 122 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27212 | 0.27212 | 0.27212 | 0.0 | 75.20 Bond | 0.0011456 | 0.0011456 | 0.0011456 | 0.0 | 0.32 Kspace | 0.085156 | 0.085156 | 0.085156 | 0.0 | 23.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027017 | 0.0027017 | 0.0027017 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00072 | | | 0.20 Nlocal: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6012 ave 6012 max 6012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102680 ave 102680 max 102680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102680 Ave neighs/atom = 534.79167 Ave special neighs/atom = 2.6666667 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 -5.7986547704059052677 variable xhi_orig string $(xhi) variable xhi_orig string 5.7986547704059052677 variable ylo_orig string $(ylo) variable ylo_orig string -7.8374845407577202749 variable yhi_orig string $(yhi) variable yhi_orig string 7.8374845407577202749 variable zlo_orig string $(zlo) variable zlo_orig string -5.6662356404774225638 variable zhi_orig string $(zhi) variable zhi_orig string 5.6662356404774225638 variable xy_orig string $(xy) variable xy_orig string 0.073998338438648017523 variable xz_orig string $(xz) variable xz_orig string 0.72716599784477520263 variable yz_orig string $(yz) variable yz_orig string -0.15108704793905133879 variable minpress string 1e99 variable currscale equal 1+v_scalestep*(v_stepnum) variable stepnum loop -20 20 variable scalestep string 2.5e-4 label startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7696614965538755015 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7696614965538755015 5.7696614965538755015 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7696614965538755015 5.7696614965538755015 y final -7.7982971180539317757 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7696614965538755015 5.7696614965538755015 y final -7.7982971180539317757 7.7982971180539317757 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7696614965538755015 5.7696614965538755015 y final -7.7982971180539317757 7.7982971180539317757 z final -5.6379044622750358329 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7696614965538755015 5.7696614965538755015 y final -7.7982971180539317757 7.7982971180539317757 z final -5.6379044622750358329 5.6379044622750358329 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7696614965538755015 5.7696614965538755015 y final -7.7982971180539317757 7.7982971180539317757 z final -5.6379044622750358329 5.6379044622750358329 xy final 0.073628346746454770289 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7696614965538755015 5.7696614965538755015 y final -7.7982971180539317757 7.7982971180539317757 z final -5.6379044622750358329 5.6379044622750358329 xy final 0.073628346746454770289 xz final 0.72353016785555135382 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7696614965538755015 5.7696614965538755015 y final -7.7982971180539317757 7.7982971180539317757 z final -5.6379044622750358329 5.6379044622750358329 xy final 0.073628346746454770289 xz final 0.72353016785555135382 yz final -0.1503316126993560764 remap Changing box ... triclinic box = (-5.7696615 -7.8374845 -5.6662356) to (5.7696615 7.8374845 5.6662356) with tilt (0.073998338 0.727166 -0.15108705) triclinic box = (-5.7696615 -7.7982971 -5.6662356) to (5.7696615 7.7982971 5.6662356) with tilt (0.073998338 0.727166 -0.15108705) triclinic box = (-5.7696615 -7.7982971 -5.6379045) to (5.7696615 7.7982971 5.6379045) with tilt (0.073998338 0.727166 -0.15108705) triclinic box = (-5.7696615 -7.7982971 -5.6379045) to (5.7696615 7.7982971 5.6379045) with tilt (0.073628347 0.727166 -0.15108705) triclinic box = (-5.7696615 -7.7982971 -5.6379045) to (5.7696615 7.7982971 5.6379045) with tilt (0.073628347 0.72353017 -0.15108705) triclinic box = (-5.7696615 -7.7982971 -5.6379045) to (5.7696615 7.7982971 5.6379045) with tilt (0.073628347 0.72353017 -0.15033161) 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) = 0.29051766 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023325193 estimated relative force accuracy = 7.0243125e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.22439515 -1.8407633 -13251.736 -9877.4758 -3474.1388 -558.24621 7657.2382 1253.2864 -42.44901 -13078.446 -9748.3107 -3428.7085 -550.94618 7557.1065 1236.8975 Loop time of 6.71e-07 on 1 procs for 0 steps with 192 atoms 149.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5988 ave 5988 max 5988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 104304 ave 104304 max 104304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104304 Ave neighs/atom = 543.25 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8751.8218192175518197 variable argminscale string $(v_currscale) variable argminscale string 0.99499999999999999556 variable argminstep string $(v_stepnum) variable argminstep string -20 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7711111602464768566 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7711111602464768566 5.7711111602464768566 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7711111602464768566 5.7711111602464768566 y final -7.8002564891891212895 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7711111602464768566 5.7711111602464768566 y final -7.8002564891891212895 7.8002564891891212895 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7711111602464768566 5.7711111602464768566 y final -7.8002564891891212895 7.8002564891891212895 z final -5.6393210211851547697 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7711111602464768566 5.7711111602464768566 y final -7.8002564891891212895 7.8002564891891212895 z final -5.6393210211851547697 5.6393210211851547697 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7711111602464768566 5.7711111602464768566 y final -7.8002564891891212895 7.8002564891891212895 z final -5.6393210211851547697 5.6393210211851547697 xy final 0.073646846331064441671 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7711111602464768566 5.7711111602464768566 y final -7.8002564891891212895 7.8002564891891212895 z final -5.6393210211851547697 5.6393210211851547697 xy final 0.073646846331064441671 xz final 0.72371195935501253516 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7711111602464768566 5.7711111602464768566 y final -7.8002564891891212895 7.8002564891891212895 z final -5.6393210211851547697 5.6393210211851547697 xy final 0.073646846331064441671 xz final 0.72371195935501253516 yz final -0.15036938446134084924 remap Changing box ... triclinic box = (-5.7711112 -7.7982971 -5.6379045) to (5.7711112 7.7982971 5.6379045) with tilt (0.073628347 0.72353017 -0.15033161) triclinic box = (-5.7711112 -7.8002565 -5.6379045) to (5.7711112 7.8002565 5.6379045) with tilt (0.073628347 0.72353017 -0.15033161) triclinic box = (-5.7711112 -7.8002565 -5.639321) to (5.7711112 7.8002565 5.639321) with tilt (0.073628347 0.72353017 -0.15033161) triclinic box = (-5.7711112 -7.8002565 -5.639321) to (5.7711112 7.8002565 5.639321) with tilt (0.073646846 0.72353017 -0.15033161) triclinic box = (-5.7711112 -7.8002565 -5.639321) to (5.7711112 7.8002565 5.639321) with tilt (0.073646846 0.72371196 -0.15033161) triclinic box = (-5.7711112 -7.8002565 -5.639321) to (5.7711112 7.8002565 5.639321) with tilt (0.073646846 0.72371196 -0.15036938) 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) = 0.29050494 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023341485 estimated relative force accuracy = 7.0292188e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.21318292 -1.8407162 -14087.619 -10716.888 -4109.6607 -560.17776 7583.643 1257.9427 -42.447924 -13903.399 -10576.746 -4055.9197 -552.85246 7484.4737 1241.493 Loop time of 4.71e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5988 ave 5988 max 5988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 104272 ave 104272 max 104272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104272 Ave neighs/atom = 543.08333 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7725608239390790999 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7725608239390790999 5.7725608239390790999 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7725608239390790999 5.7725608239390790999 y final -7.8022158603243108033 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7725608239390790999 5.7725608239390790999 y final -7.8022158603243108033 7.8022158603243108033 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7725608239390790999 5.7725608239390790999 y final -7.8022158603243108033 7.8022158603243108033 z final -5.6407375800952745948 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7725608239390790999 5.7725608239390790999 y final -7.8022158603243108033 7.8022158603243108033 z final -5.6407375800952745948 5.6407375800952745948 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7725608239390790999 5.7725608239390790999 y final -7.8022158603243108033 7.8022158603243108033 z final -5.6407375800952745948 5.6407375800952745948 xy final 0.073665345915674099175 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7725608239390790999 5.7725608239390790999 y final -7.8022158603243108033 7.8022158603243108033 z final -5.6407375800952745948 5.6407375800952745948 xy final 0.073665345915674099175 xz final 0.72389375085447371649 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7725608239390790999 5.7725608239390790999 y final -7.8022158603243108033 7.8022158603243108033 z final -5.6407375800952745948 5.6407375800952745948 xy final 0.073665345915674099175 xz final 0.72389375085447371649 yz final -0.15040715622332562207 remap Changing box ... triclinic box = (-5.7725608 -7.8002565 -5.639321) to (5.7725608 7.8002565 5.639321) with tilt (0.073646846 0.72371196 -0.15036938) triclinic box = (-5.7725608 -7.8022159 -5.639321) to (5.7725608 7.8022159 5.639321) with tilt (0.073646846 0.72371196 -0.15036938) triclinic box = (-5.7725608 -7.8022159 -5.6407376) to (5.7725608 7.8022159 5.6407376) with tilt (0.073646846 0.72371196 -0.15036938) triclinic box = (-5.7725608 -7.8022159 -5.6407376) to (5.7725608 7.8022159 5.6407376) with tilt (0.073665346 0.72371196 -0.15036938) triclinic box = (-5.7725608 -7.8022159 -5.6407376) to (5.7725608 7.8022159 5.6407376) with tilt (0.073665346 0.72389375 -0.15036938) triclinic box = (-5.7725608 -7.8022159 -5.6407376) to (5.7725608 7.8022159 5.6407376) with tilt (0.073665346 0.72389375 -0.15040716) 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) = 0.29049222 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023357786 estimated relative force accuracy = 7.0341279e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.20196989 -1.8406643 -14921.359 -11554.094 -4742.6963 -561.77728 7510.1825 1262.7411 -42.446728 -14726.237 -11403.004 -4680.6774 -554.43107 7411.9739 1246.2286 Loop time of 4.51e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5988 ave 5988 max 5988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 104208 ave 104208 max 104208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104208 Ave neighs/atom = 542.75 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.774010487631680455 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.774010487631680455 5.774010487631680455 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.774010487631680455 5.774010487631680455 y final -7.804175231459500317 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.774010487631680455 5.774010487631680455 y final -7.804175231459500317 7.804175231459500317 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.774010487631680455 5.774010487631680455 y final -7.804175231459500317 7.804175231459500317 z final -5.6421541390053935316 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.774010487631680455 5.774010487631680455 y final -7.804175231459500317 7.804175231459500317 z final -5.6421541390053935316 5.6421541390053935316 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.774010487631680455 5.774010487631680455 y final -7.804175231459500317 7.804175231459500317 z final -5.6421541390053935316 5.6421541390053935316 xy final 0.073683845500283770558 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.774010487631680455 5.774010487631680455 y final -7.804175231459500317 7.804175231459500317 z final -5.6421541390053935316 5.6421541390053935316 xy final 0.073683845500283770558 xz final 0.72407554235393489783 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.774010487631680455 5.774010487631680455 y final -7.804175231459500317 7.804175231459500317 z final -5.6421541390053935316 5.6421541390053935316 xy final 0.073683845500283770558 xz final 0.72407554235393489783 yz final -0.15044492798531036715 remap Changing box ... triclinic box = (-5.7740105 -7.8022159 -5.6407376) to (5.7740105 7.8022159 5.6407376) with tilt (0.073665346 0.72389375 -0.15040716) triclinic box = (-5.7740105 -7.8041752 -5.6407376) to (5.7740105 7.8041752 5.6407376) with tilt (0.073665346 0.72389375 -0.15040716) triclinic box = (-5.7740105 -7.8041752 -5.6421541) to (5.7740105 7.8041752 5.6421541) with tilt (0.073665346 0.72389375 -0.15040716) triclinic box = (-5.7740105 -7.8041752 -5.6421541) to (5.7740105 7.8041752 5.6421541) with tilt (0.073683846 0.72389375 -0.15040716) triclinic box = (-5.7740105 -7.8041752 -5.6421541) to (5.7740105 7.8041752 5.6421541) with tilt (0.073683846 0.72407554 -0.15040716) triclinic box = (-5.7740105 -7.8041752 -5.6421541) to (5.7740105 7.8041752 5.6421541) with tilt (0.073683846 0.72407554 -0.15044493) 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) = 0.2904795 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023374097 estimated relative force accuracy = 7.0390398e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.19075739 -1.8406099 -15752.729 -12389.883 -5374.7311 -563.40237 7436.9286 1267.1996 -42.445472 -15546.734 -12227.864 -5304.4472 -556.03491 7339.6779 1250.6288 Loop time of 4.71e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5988 ave 5988 max 5988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 104128 ave 104128 max 104128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104128 Ave neighs/atom = 542.33333 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.77546015132428181 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.77546015132428181 5.77546015132428181 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.77546015132428181 5.77546015132428181 y final -7.8061346025946889426 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.77546015132428181 5.77546015132428181 y final -7.8061346025946889426 7.8061346025946889426 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.77546015132428181 5.77546015132428181 y final -7.8061346025946889426 7.8061346025946889426 z final -5.6435706979155124685 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.77546015132428181 5.77546015132428181 y final -7.8061346025946889426 7.8061346025946889426 z final -5.6435706979155124685 5.6435706979155124685 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.77546015132428181 5.77546015132428181 y final -7.8061346025946889426 7.8061346025946889426 z final -5.6435706979155124685 5.6435706979155124685 xy final 0.073702345084893428062 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.77546015132428181 5.77546015132428181 y final -7.8061346025946889426 7.8061346025946889426 z final -5.6435706979155124685 5.6435706979155124685 xy final 0.073702345084893428062 xz final 0.72425733385339607917 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.77546015132428181 5.77546015132428181 y final -7.8061346025946889426 7.8061346025946889426 z final -5.6435706979155124685 5.6435706979155124685 xy final 0.073702345084893428062 xz final 0.72425733385339607917 yz final -0.15048269974729513998 remap Changing box ... triclinic box = (-5.7754602 -7.8041752 -5.6421541) to (5.7754602 7.8041752 5.6421541) with tilt (0.073683846 0.72407554 -0.15044493) triclinic box = (-5.7754602 -7.8061346 -5.6421541) to (5.7754602 7.8061346 5.6421541) with tilt (0.073683846 0.72407554 -0.15044493) triclinic box = (-5.7754602 -7.8061346 -5.6435707) to (5.7754602 7.8061346 5.6435707) with tilt (0.073683846 0.72407554 -0.15044493) triclinic box = (-5.7754602 -7.8061346 -5.6435707) to (5.7754602 7.8061346 5.6435707) with tilt (0.073702345 0.72407554 -0.15044493) triclinic box = (-5.7754602 -7.8061346 -5.6435707) to (5.7754602 7.8061346 5.6435707) with tilt (0.073702345 0.72425733 -0.15044493) triclinic box = (-5.7754602 -7.8061346 -5.6435707) to (5.7754602 7.8061346 5.6435707) with tilt (0.073702345 0.72425733 -0.1504827) 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) = 0.29046678 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023390417 estimated relative force accuracy = 7.0439545e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.17954325 -1.840552 -16582.283 -13223.477 -6004.8588 -565.04674 7363.6603 1271.7636 -42.444137 -16365.441 -13050.557 -5926.3349 -557.65777 7267.3677 1255.1331 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5988 ave 5988 max 5988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 104016 ave 104016 max 104016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104016 Ave neighs/atom = 541.75 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7769098150168831651 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7769098150168831651 5.7769098150168831651 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7769098150168831651 5.7769098150168831651 y final -7.8080939737298784564 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7769098150168831651 5.7769098150168831651 y final -7.8080939737298784564 7.8080939737298784564 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7769098150168831651 5.7769098150168831651 y final -7.8080939737298784564 7.8080939737298784564 z final -5.6449872568256322936 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7769098150168831651 5.7769098150168831651 y final -7.8080939737298784564 7.8080939737298784564 z final -5.6449872568256322936 5.6449872568256322936 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7769098150168831651 5.7769098150168831651 y final -7.8080939737298784564 7.8080939737298784564 z final -5.6449872568256322936 5.6449872568256322936 xy final 0.073720844669503085567 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7769098150168831651 5.7769098150168831651 y final -7.8080939737298784564 7.8080939737298784564 z final -5.6449872568256322936 5.6449872568256322936 xy final 0.073720844669503085567 xz final 0.72443912535285726051 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7769098150168831651 5.7769098150168831651 y final -7.8080939737298784564 7.8080939737298784564 z final -5.6449872568256322936 5.6449872568256322936 xy final 0.073720844669503085567 xz final 0.72443912535285726051 yz final -0.15052047150927988506 remap Changing box ... triclinic box = (-5.7769098 -7.8061346 -5.6435707) to (5.7769098 7.8061346 5.6435707) with tilt (0.073702345 0.72425733 -0.1504827) triclinic box = (-5.7769098 -7.808094 -5.6435707) to (5.7769098 7.808094 5.6435707) with tilt (0.073702345 0.72425733 -0.1504827) triclinic box = (-5.7769098 -7.808094 -5.6449873) to (5.7769098 7.808094 5.6449873) with tilt (0.073702345 0.72425733 -0.1504827) triclinic box = (-5.7769098 -7.808094 -5.6449873) to (5.7769098 7.808094 5.6449873) with tilt (0.073720845 0.72425733 -0.1504827) triclinic box = (-5.7769098 -7.808094 -5.6449873) to (5.7769098 7.808094 5.6449873) with tilt (0.073720845 0.72443913 -0.1504827) triclinic box = (-5.7769098 -7.808094 -5.6449873) to (5.7769098 7.808094 5.6449873) with tilt (0.073720845 0.72443913 -0.15052047) 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) = 0.29045406 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023406746 estimated relative force accuracy = 7.0488721e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.16832796 -1.8404898 -17409.521 -14055.167 -6632.5773 -566.93835 7290.7249 1276.0056 -42.442704 -17181.861 -13871.371 -6545.8449 -559.52465 7195.3861 1259.3196 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5988 ave 5988 max 5988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 103936 ave 103936 max 103936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103936 Ave neighs/atom = 541.33333 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7783594787094845202 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7783594787094845202 5.7783594787094845202 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7783594787094845202 5.7783594787094845202 y final -7.8100533448650688584 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7783594787094845202 5.7783594787094845202 y final -7.8100533448650688584 7.8100533448650688584 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7783594787094845202 5.7783594787094845202 y final -7.8100533448650688584 7.8100533448650688584 z final -5.6464038157357521186 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7783594787094845202 5.7783594787094845202 y final -7.8100533448650688584 7.8100533448650688584 z final -5.6464038157357521186 5.6464038157357521186 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7783594787094845202 5.7783594787094845202 y final -7.8100533448650688584 7.8100533448650688584 z final -5.6464038157357521186 5.6464038157357521186 xy final 0.073739344254112756949 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7783594787094845202 5.7783594787094845202 y final -7.8100533448650688584 7.8100533448650688584 z final -5.6464038157357521186 5.6464038157357521186 xy final 0.073739344254112756949 xz final 0.72462091685231855287 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7783594787094845202 5.7783594787094845202 y final -7.8100533448650688584 7.8100533448650688584 z final -5.6464038157357521186 5.6464038157357521186 xy final 0.073739344254112756949 xz final 0.72462091685231855287 yz final -0.15055824327126465789 remap Changing box ... triclinic box = (-5.7783595 -7.808094 -5.6449873) to (5.7783595 7.808094 5.6449873) with tilt (0.073720845 0.72443913 -0.15052047) triclinic box = (-5.7783595 -7.8100533 -5.6449873) to (5.7783595 7.8100533 5.6449873) with tilt (0.073720845 0.72443913 -0.15052047) triclinic box = (-5.7783595 -7.8100533 -5.6464038) to (5.7783595 7.8100533 5.6464038) with tilt (0.073720845 0.72443913 -0.15052047) triclinic box = (-5.7783595 -7.8100533 -5.6464038) to (5.7783595 7.8100533 5.6464038) with tilt (0.073739344 0.72443913 -0.15052047) triclinic box = (-5.7783595 -7.8100533 -5.6464038) to (5.7783595 7.8100533 5.6464038) with tilt (0.073739344 0.72462092 -0.15052047) triclinic box = (-5.7783595 -7.8100533 -5.6464038) to (5.7783595 7.8100533 5.6464038) with tilt (0.073739344 0.72462092 -0.15055824) 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) = 0.29044134 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023423085 estimated relative force accuracy = 7.0537925e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.15711226 -1.8404222 -18234.101 -14884.668 -7257.952 -568.5408 7216.991 1280.1726 -42.441144 -17995.658 -14690.026 -7163.0417 -561.10614 7122.6163 1263.4322 Loop time of 4.6e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5988 ave 5988 max 5988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 103848 ave 103848 max 103848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103848 Ave neighs/atom = 540.875 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7798091424020858753 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7798091424020858753 5.7798091424020858753 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7798091424020858753 5.7798091424020858753 y final -7.812012716000257484 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7798091424020858753 5.7798091424020858753 y final -7.812012716000257484 7.812012716000257484 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7798091424020858753 5.7798091424020858753 y final -7.812012716000257484 7.812012716000257484 z final -5.6478203746458710555 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7798091424020858753 5.7798091424020858753 y final -7.812012716000257484 7.812012716000257484 z final -5.6478203746458710555 5.6478203746458710555 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7798091424020858753 5.7798091424020858753 y final -7.812012716000257484 7.812012716000257484 z final -5.6478203746458710555 5.6478203746458710555 xy final 0.073757843838722414453 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7798091424020858753 5.7798091424020858753 y final -7.812012716000257484 7.812012716000257484 z final -5.6478203746458710555 5.6478203746458710555 xy final 0.073757843838722414453 xz final 0.72480270835177973421 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7798091424020858753 5.7798091424020858753 y final -7.812012716000257484 7.812012716000257484 z final -5.6478203746458710555 5.6478203746458710555 xy final 0.073757843838722414453 xz final 0.72480270835177973421 yz final -0.15059601503324943073 remap Changing box ... triclinic box = (-5.7798091 -7.8100533 -5.6464038) to (5.7798091 7.8100533 5.6464038) with tilt (0.073739344 0.72462092 -0.15055824) triclinic box = (-5.7798091 -7.8120127 -5.6464038) to (5.7798091 7.8120127 5.6464038) with tilt (0.073739344 0.72462092 -0.15055824) triclinic box = (-5.7798091 -7.8120127 -5.6478204) to (5.7798091 7.8120127 5.6478204) with tilt (0.073739344 0.72462092 -0.15055824) triclinic box = (-5.7798091 -7.8120127 -5.6478204) to (5.7798091 7.8120127 5.6478204) with tilt (0.073757844 0.72462092 -0.15055824) triclinic box = (-5.7798091 -7.8120127 -5.6478204) to (5.7798091 7.8120127 5.6478204) with tilt (0.073757844 0.72480271 -0.15055824) triclinic box = (-5.7798091 -7.8120127 -5.6478204) to (5.7798091 7.8120127 5.6478204) with tilt (0.073757844 0.72480271 -0.15059602) 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) = 0.29042862 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023439433 estimated relative force accuracy = 7.0587157e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.14589606 -1.8403524 -19057.12 -15712.486 -7882.3464 -570.30763 7143.8602 1284.6068 -42.439536 -18807.916 -15507.018 -7779.271 -562.84987 7050.4418 1267.8084 Loop time of 4.51e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5988 ave 5988 max 5988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 103790 ave 103790 max 103790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103790 Ave neighs/atom = 540.57292 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7812588060946872304 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7812588060946872304 5.7812588060946872304 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7812588060946872304 5.7812588060946872304 y final -7.8139720871354469978 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7812588060946872304 5.7812588060946872304 y final -7.8139720871354469978 7.8139720871354469978 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7812588060946872304 5.7812588060946872304 y final -7.8139720871354469978 7.8139720871354469978 z final -5.6492369335559899923 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7812588060946872304 5.7812588060946872304 y final -7.8139720871354469978 7.8139720871354469978 z final -5.6492369335559899923 5.6492369335559899923 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7812588060946872304 5.7812588060946872304 y final -7.8139720871354469978 7.8139720871354469978 z final -5.6492369335559899923 5.6492369335559899923 xy final 0.073776343423332071958 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7812588060946872304 5.7812588060946872304 y final -7.8139720871354469978 7.8139720871354469978 z final -5.6492369335559899923 5.6492369335559899923 xy final 0.073776343423332071958 xz final 0.72498449985124091555 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7812588060946872304 5.7812588060946872304 y final -7.8139720871354469978 7.8139720871354469978 z final -5.6492369335559899923 5.6492369335559899923 xy final 0.073776343423332071958 xz final 0.72498449985124091555 yz final -0.1506337867952341758 remap Changing box ... triclinic box = (-5.7812588 -7.8120127 -5.6478204) to (5.7812588 7.8120127 5.6478204) with tilt (0.073757844 0.72480271 -0.15059602) triclinic box = (-5.7812588 -7.8139721 -5.6478204) to (5.7812588 7.8139721 5.6478204) with tilt (0.073757844 0.72480271 -0.15059602) triclinic box = (-5.7812588 -7.8139721 -5.6492369) to (5.7812588 7.8139721 5.6492369) with tilt (0.073757844 0.72480271 -0.15059602) triclinic box = (-5.7812588 -7.8139721 -5.6492369) to (5.7812588 7.8139721 5.6492369) with tilt (0.073776343 0.72480271 -0.15059602) triclinic box = (-5.7812588 -7.8139721 -5.6492369) to (5.7812588 7.8139721 5.6492369) with tilt (0.073776343 0.7249845 -0.15059602) triclinic box = (-5.7812588 -7.8139721 -5.6492369) to (5.7812588 7.8139721 5.6492369) with tilt (0.073776343 0.7249845 -0.15063379) 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) = 0.29041591 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023455791 estimated relative force accuracy = 7.0636417e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.13467877 -1.8402792 -19877.867 -16538.192 -8505.0249 -571.95606 7070.843 1289.1005 -42.437848 -19617.929 -16321.927 -8393.8069 -564.47675 6978.3795 1272.2433 Loop time of 4.81e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5988 ave 5988 max 5988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 103756 ave 103756 max 103756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103756 Ave neighs/atom = 540.39583 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7827084697872885855 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7827084697872885855 5.7827084697872885855 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7827084697872885855 5.7827084697872885855 y final -7.8159314582706365115 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7827084697872885855 5.7827084697872885855 y final -7.8159314582706365115 7.8159314582706365115 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7827084697872885855 5.7827084697872885855 y final -7.8159314582706365115 7.8159314582706365115 z final -5.6506534924661098174 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7827084697872885855 5.7827084697872885855 y final -7.8159314582706365115 7.8159314582706365115 z final -5.6506534924661098174 5.6506534924661098174 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7827084697872885855 5.7827084697872885855 y final -7.8159314582706365115 7.8159314582706365115 z final -5.6506534924661098174 5.6506534924661098174 xy final 0.073794843007941729462 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7827084697872885855 5.7827084697872885855 y final -7.8159314582706365115 7.8159314582706365115 z final -5.6506534924661098174 5.6506534924661098174 xy final 0.073794843007941729462 xz final 0.72516629135070209689 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7827084697872885855 5.7827084697872885855 y final -7.8159314582706365115 7.8159314582706365115 z final -5.6506534924661098174 5.6506534924661098174 xy final 0.073794843007941729462 xz final 0.72516629135070209689 yz final -0.15067155855721894864 remap Changing box ... triclinic box = (-5.7827085 -7.8139721 -5.6492369) to (5.7827085 7.8139721 5.6492369) with tilt (0.073776343 0.7249845 -0.15063379) triclinic box = (-5.7827085 -7.8159315 -5.6492369) to (5.7827085 7.8159315 5.6492369) with tilt (0.073776343 0.7249845 -0.15063379) triclinic box = (-5.7827085 -7.8159315 -5.6506535) to (5.7827085 7.8159315 5.6506535) with tilt (0.073776343 0.7249845 -0.15063379) triclinic box = (-5.7827085 -7.8159315 -5.6506535) to (5.7827085 7.8159315 5.6506535) with tilt (0.073794843 0.7249845 -0.15063379) triclinic box = (-5.7827085 -7.8159315 -5.6506535) to (5.7827085 7.8159315 5.6506535) with tilt (0.073794843 0.72516629 -0.15063379) triclinic box = (-5.7827085 -7.8159315 -5.6506535) to (5.7827085 7.8159315 5.6506535) with tilt (0.073794843 0.72516629 -0.15067156) 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) = 0.29040319 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023472157 estimated relative force accuracy = 7.0685705e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.12346116 -1.8402024 -20696.678 -17362.129 -9125.7175 -573.66479 6997.8635 1293.4849 -42.436077 -20426.033 -17135.089 -9006.3829 -566.16313 6906.3543 1276.5703 Loop time of 4.71e-07 on 1 procs for 0 steps with 192 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 | | 4.71e-07 | | |100.00 Nlocal: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5988 ave 5988 max 5988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 103672 ave 103672 max 103672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103672 Ave neighs/atom = 539.95833 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7841581334798908287 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7841581334798908287 5.7841581334798908287 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7841581334798908287 5.7841581334798908287 y final -7.8178908294058260253 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7841581334798908287 5.7841581334798908287 y final -7.8178908294058260253 7.8178908294058260253 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7841581334798908287 5.7841581334798908287 y final -7.8178908294058260253 7.8178908294058260253 z final -5.6520700513762296424 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7841581334798908287 5.7841581334798908287 y final -7.8178908294058260253 7.8178908294058260253 z final -5.6520700513762296424 5.6520700513762296424 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7841581334798908287 5.7841581334798908287 y final -7.8178908294058260253 7.8178908294058260253 z final -5.6520700513762296424 5.6520700513762296424 xy final 0.073813342592551400845 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7841581334798908287 5.7841581334798908287 y final -7.8178908294058260253 7.8178908294058260253 z final -5.6520700513762296424 5.6520700513762296424 xy final 0.073813342592551400845 xz final 0.72534808285016327822 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7841581334798908287 5.7841581334798908287 y final -7.8178908294058260253 7.8178908294058260253 z final -5.6520700513762296424 5.6520700513762296424 xy final 0.073813342592551400845 xz final 0.72534808285016327822 yz final -0.15070933031920372147 remap Changing box ... triclinic box = (-5.7841581 -7.8159315 -5.6506535) to (5.7841581 7.8159315 5.6506535) with tilt (0.073794843 0.72516629 -0.15067156) triclinic box = (-5.7841581 -7.8178908 -5.6506535) to (5.7841581 7.8178908 5.6506535) with tilt (0.073794843 0.72516629 -0.15067156) triclinic box = (-5.7841581 -7.8178908 -5.6520701) to (5.7841581 7.8178908 5.6520701) with tilt (0.073794843 0.72516629 -0.15067156) triclinic box = (-5.7841581 -7.8178908 -5.6520701) to (5.7841581 7.8178908 5.6520701) with tilt (0.073813343 0.72516629 -0.15067156) triclinic box = (-5.7841581 -7.8178908 -5.6520701) to (5.7841581 7.8178908 5.6520701) with tilt (0.073813343 0.72534808 -0.15067156) triclinic box = (-5.7841581 -7.8178908 -5.6520701) to (5.7841581 7.8178908 5.6520701) with tilt (0.073813343 0.72534808 -0.15070933) 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) = 0.29039048 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023488534 estimated relative force accuracy = 7.0735021e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.11224257 -1.8401216 -21513.311 -18184.143 -9744.5043 -575.42138 6924.9638 1297.8889 -42.434212 -21231.987 -17946.354 -9617.078 -567.89675 6834.4079 1280.9168 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5988 ave 5988 max 5988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 103560 ave 103560 max 103560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103560 Ave neighs/atom = 539.375 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7856077971724921838 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7856077971724921838 5.7856077971724921838 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7856077971724921838 5.7856077971724921838 y final -7.8198502005410155391 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7856077971724921838 5.7856077971724921838 y final -7.8198502005410155391 7.8198502005410155391 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7856077971724921838 5.7856077971724921838 y final -7.8198502005410155391 7.8198502005410155391 z final -5.6534866102863485793 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7856077971724921838 5.7856077971724921838 y final -7.8198502005410155391 7.8198502005410155391 z final -5.6534866102863485793 5.6534866102863485793 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7856077971724921838 5.7856077971724921838 y final -7.8198502005410155391 7.8198502005410155391 z final -5.6534866102863485793 5.6534866102863485793 xy final 0.073831842177161058349 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7856077971724921838 5.7856077971724921838 y final -7.8198502005410155391 7.8198502005410155391 z final -5.6534866102863485793 5.6534866102863485793 xy final 0.073831842177161058349 xz final 0.72552987434962445956 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7856077971724921838 5.7856077971724921838 y final -7.8198502005410155391 7.8198502005410155391 z final -5.6534866102863485793 5.6534866102863485793 xy final 0.073831842177161058349 xz final 0.72552987434962445956 yz final -0.15074710208118846655 remap Changing box ... triclinic box = (-5.7856078 -7.8178908 -5.6520701) to (5.7856078 7.8178908 5.6520701) with tilt (0.073813343 0.72534808 -0.15070933) triclinic box = (-5.7856078 -7.8198502 -5.6520701) to (5.7856078 7.8198502 5.6520701) with tilt (0.073813343 0.72534808 -0.15070933) triclinic box = (-5.7856078 -7.8198502 -5.6534866) to (5.7856078 7.8198502 5.6534866) with tilt (0.073813343 0.72534808 -0.15070933) triclinic box = (-5.7856078 -7.8198502 -5.6534866) to (5.7856078 7.8198502 5.6534866) with tilt (0.073831842 0.72534808 -0.15070933) triclinic box = (-5.7856078 -7.8198502 -5.6534866) to (5.7856078 7.8198502 5.6534866) with tilt (0.073831842 0.72552987 -0.15070933) triclinic box = (-5.7856078 -7.8198502 -5.6534866) to (5.7856078 7.8198502 5.6534866) with tilt (0.073831842 0.72552987 -0.1507471) 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) = 0.29037777 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023504919 estimated relative force accuracy = 7.0784366e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.10102341 -1.8400362 -22327.791 -19004.003 -10361.223 -577.09204 6852.1925 1302.3397 -42.432244 -22035.816 -18755.492 -10225.732 -569.54556 6762.5882 1285.3093 Loop time of 4.6e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5988 ave 5988 max 5988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 103448 ave 103448 max 103448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103448 Ave neighs/atom = 538.79167 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7870574608650935389 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7870574608650935389 5.7870574608650935389 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7870574608650935389 5.7870574608650935389 y final -7.8218095716762050529 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7870574608650935389 5.7870574608650935389 y final -7.8218095716762050529 7.8218095716762050529 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7870574608650935389 5.7870574608650935389 y final -7.8218095716762050529 7.8218095716762050529 z final -5.6549031691964675161 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7870574608650935389 5.7870574608650935389 y final -7.8218095716762050529 7.8218095716762050529 z final -5.6549031691964675161 5.6549031691964675161 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7870574608650935389 5.7870574608650935389 y final -7.8218095716762050529 7.8218095716762050529 z final -5.6549031691964675161 5.6549031691964675161 xy final 0.073850341761770715854 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7870574608650935389 5.7870574608650935389 y final -7.8218095716762050529 7.8218095716762050529 z final -5.6549031691964675161 5.6549031691964675161 xy final 0.073850341761770715854 xz final 0.7257116658490856409 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7870574608650935389 5.7870574608650935389 y final -7.8218095716762050529 7.8218095716762050529 z final -5.6549031691964675161 5.6549031691964675161 xy final 0.073850341761770715854 xz final 0.7257116658490856409 yz final -0.15078487384317323938 remap Changing box ... triclinic box = (-5.7870575 -7.8198502 -5.6534866) to (5.7870575 7.8198502 5.6534866) with tilt (0.073831842 0.72552987 -0.1507471) triclinic box = (-5.7870575 -7.8218096 -5.6534866) to (5.7870575 7.8218096 5.6534866) with tilt (0.073831842 0.72552987 -0.1507471) triclinic box = (-5.7870575 -7.8218096 -5.6549032) to (5.7870575 7.8218096 5.6549032) with tilt (0.073831842 0.72552987 -0.1507471) triclinic box = (-5.7870575 -7.8218096 -5.6549032) to (5.7870575 7.8218096 5.6549032) with tilt (0.073850342 0.72552987 -0.1507471) triclinic box = (-5.7870575 -7.8218096 -5.6549032) to (5.7870575 7.8218096 5.6549032) with tilt (0.073850342 0.72571167 -0.1507471) triclinic box = (-5.7870575 -7.8218096 -5.6549032) to (5.7870575 7.8218096 5.6549032) with tilt (0.073850342 0.72571167 -0.15078487) 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) = 0.29036506 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023521314 estimated relative force accuracy = 7.0833738e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.089803752 -1.8399468 -23140.057 -19821.767 -10975.436 -578.78191 6779.6545 1306.6295 -42.430181 -22837.461 -19562.563 -10831.913 -571.21333 6690.9988 1289.5431 Loop time of 4.51e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5988 ave 5988 max 5988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 103372 ave 103372 max 103372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103372 Ave neighs/atom = 538.39583 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.788507124557694894 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.788507124557694894 5.788507124557694894 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.788507124557694894 5.788507124557694894 y final -7.8237689428113936785 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.788507124557694894 5.788507124557694894 y final -7.8237689428113936785 7.8237689428113936785 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.788507124557694894 5.788507124557694894 y final -7.8237689428113936785 7.8237689428113936785 z final -5.6563197281065873412 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.788507124557694894 5.788507124557694894 y final -7.8237689428113936785 7.8237689428113936785 z final -5.6563197281065873412 5.6563197281065873412 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.788507124557694894 5.788507124557694894 y final -7.8237689428113936785 7.8237689428113936785 z final -5.6563197281065873412 5.6563197281065873412 xy final 0.073868841346380387236 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.788507124557694894 5.788507124557694894 y final -7.8237689428113936785 7.8237689428113936785 z final -5.6563197281065873412 5.6563197281065873412 xy final 0.073868841346380387236 xz final 0.72589345734854682224 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.788507124557694894 5.788507124557694894 y final -7.8237689428113936785 7.8237689428113936785 z final -5.6563197281065873412 5.6563197281065873412 xy final 0.073868841346380387236 xz final 0.72589345734854682224 yz final -0.15082264560515798446 remap Changing box ... triclinic box = (-5.7885071 -7.8218096 -5.6549032) to (5.7885071 7.8218096 5.6549032) with tilt (0.073850342 0.72571167 -0.15078487) triclinic box = (-5.7885071 -7.8237689 -5.6549032) to (5.7885071 7.8237689 5.6549032) with tilt (0.073850342 0.72571167 -0.15078487) triclinic box = (-5.7885071 -7.8237689 -5.6563197) to (5.7885071 7.8237689 5.6563197) with tilt (0.073850342 0.72571167 -0.15078487) triclinic box = (-5.7885071 -7.8237689 -5.6563197) to (5.7885071 7.8237689 5.6563197) with tilt (0.073868841 0.72571167 -0.15078487) triclinic box = (-5.7885071 -7.8237689 -5.6563197) to (5.7885071 7.8237689 5.6563197) with tilt (0.073868841 0.72589346 -0.15078487) triclinic box = (-5.7885071 -7.8237689 -5.6563197) to (5.7885071 7.8237689 5.6563197) with tilt (0.073868841 0.72589346 -0.15082265) 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) = 0.29035235 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023537718 estimated relative force accuracy = 7.0883139e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.078583035 -1.8398529 -23950.055 -20637.706 -11587.737 -580.71017 6706.4991 1311.2254 -42.428016 -23636.867 -20367.832 -11436.207 -573.11637 6618.8 1294.0789 Loop time of 4.91e-07 on 1 procs for 0 steps with 192 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 | | 4.91e-07 | | |100.00 Nlocal: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5988 ave 5988 max 5988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 103288 ave 103288 max 103288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103288 Ave neighs/atom = 537.95833 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7899567882502971372 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7899567882502971372 5.7899567882502971372 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7899567882502971372 5.7899567882502971372 y final -7.8257283139465840804 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7899567882502971372 5.7899567882502971372 y final -7.8257283139465840804 7.8257283139465840804 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7899567882502971372 5.7899567882502971372 y final -7.8257283139465840804 7.8257283139465840804 z final -5.6577362870167071662 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7899567882502971372 5.7899567882502971372 y final -7.8257283139465840804 7.8257283139465840804 z final -5.6577362870167071662 5.6577362870167071662 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7899567882502971372 5.7899567882502971372 y final -7.8257283139465840804 7.8257283139465840804 z final -5.6577362870167071662 5.6577362870167071662 xy final 0.073887340930990044741 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7899567882502971372 5.7899567882502971372 y final -7.8257283139465840804 7.8257283139465840804 z final -5.6577362870167071662 5.6577362870167071662 xy final 0.073887340930990044741 xz final 0.7260752488480081146 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7899567882502971372 5.7899567882502971372 y final -7.8257283139465840804 7.8257283139465840804 z final -5.6577362870167071662 5.6577362870167071662 xy final 0.073887340930990044741 xz final 0.7260752488480081146 yz final -0.15086041736714275729 remap Changing box ... triclinic box = (-5.7899568 -7.8237689 -5.6563197) to (5.7899568 7.8237689 5.6563197) with tilt (0.073868841 0.72589346 -0.15082265) triclinic box = (-5.7899568 -7.8257283 -5.6563197) to (5.7899568 7.8257283 5.6563197) with tilt (0.073868841 0.72589346 -0.15082265) triclinic box = (-5.7899568 -7.8257283 -5.6577363) to (5.7899568 7.8257283 5.6577363) with tilt (0.073868841 0.72589346 -0.15082265) triclinic box = (-5.7899568 -7.8257283 -5.6577363) to (5.7899568 7.8257283 5.6577363) with tilt (0.073887341 0.72589346 -0.15082265) triclinic box = (-5.7899568 -7.8257283 -5.6577363) to (5.7899568 7.8257283 5.6577363) with tilt (0.073887341 0.72607525 -0.15082265) triclinic box = (-5.7899568 -7.8257283 -5.6577363) to (5.7899568 7.8257283 5.6577363) with tilt (0.073887341 0.72607525 -0.15086042) 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) = 0.29033964 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023554132 estimated relative force accuracy = 7.0932568e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.06736185 -1.8397566 -24758.375 -21451.912 -12199.14 -582.41962 6633.8373 1315.4839 -42.425796 -24434.616 -21171.391 -12039.615 -574.80348 6547.0884 1298.2817 Loop time of 4.81e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5988 ave 5988 max 5988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 103232 ave 103232 max 103232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103232 Ave neighs/atom = 537.66667 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7914064519428976041 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7914064519428976041 5.7914064519428976041 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7914064519428976041 5.7914064519428976041 y final -7.8276876850817735942 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7914064519428976041 5.7914064519428976041 y final -7.8276876850817735942 7.8276876850817735942 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7914064519428976041 5.7914064519428976041 y final -7.8276876850817735942 7.8276876850817735942 z final -5.6591528459268261031 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7914064519428976041 5.7914064519428976041 y final -7.8276876850817735942 7.8276876850817735942 z final -5.6591528459268261031 5.6591528459268261031 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7914064519428976041 5.7914064519428976041 y final -7.8276876850817735942 7.8276876850817735942 z final -5.6591528459268261031 5.6591528459268261031 xy final 0.073905840515599716123 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7914064519428976041 5.7914064519428976041 y final -7.8276876850817735942 7.8276876850817735942 z final -5.6591528459268261031 5.6591528459268261031 xy final 0.073905840515599716123 xz final 0.72625704034746929594 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7914064519428976041 5.7914064519428976041 y final -7.8276876850817735942 7.8276876850817735942 z final -5.6591528459268261031 5.6591528459268261031 xy final 0.073905840515599716123 xz final 0.72625704034746929594 yz final -0.15089818912912753013 remap Changing box ... triclinic box = (-5.7914065 -7.8257283 -5.6577363) to (5.7914065 7.8257283 5.6577363) with tilt (0.073887341 0.72607525 -0.15086042) triclinic box = (-5.7914065 -7.8276877 -5.6577363) to (5.7914065 7.8276877 5.6577363) with tilt (0.073887341 0.72607525 -0.15086042) triclinic box = (-5.7914065 -7.8276877 -5.6591528) to (5.7914065 7.8276877 5.6591528) with tilt (0.073887341 0.72607525 -0.15086042) triclinic box = (-5.7914065 -7.8276877 -5.6591528) to (5.7914065 7.8276877 5.6591528) with tilt (0.073905841 0.72607525 -0.15086042) triclinic box = (-5.7914065 -7.8276877 -5.6591528) to (5.7914065 7.8276877 5.6591528) with tilt (0.073905841 0.72625704 -0.15086042) triclinic box = (-5.7914065 -7.8276877 -5.6591528) to (5.7914065 7.8276877 5.6591528) with tilt (0.073905841 0.72625704 -0.15089819) 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) = 0.29032693 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023570555 estimated relative force accuracy = 7.0982025e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.056174585 -1.8396561 -25564.273 -22264.105 -12808.379 -584.20287 6561.2613 1319.8704 -42.423478 -25229.976 -21972.964 -12640.887 -576.5634 6475.4615 1302.6108 Loop time of 4.51e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5988 ave 5988 max 5988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 103164 ave 103164 max 103164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103164 Ave neighs/atom = 537.3125 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7928561156354989592 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7928561156354989592 5.7928561156354989592 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7928561156354989592 5.7928561156354989592 y final -7.8296470562169622198 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7928561156354989592 5.7928561156354989592 y final -7.8296470562169622198 7.8296470562169622198 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7928561156354989592 5.7928561156354989592 y final -7.8296470562169622198 7.8296470562169622198 z final -5.66056940483694504 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7928561156354989592 5.7928561156354989592 y final -7.8296470562169622198 7.8296470562169622198 z final -5.66056940483694504 5.66056940483694504 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7928561156354989592 5.7928561156354989592 y final -7.8296470562169622198 7.8296470562169622198 z final -5.66056940483694504 5.66056940483694504 xy final 0.073924340100209373627 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7928561156354989592 5.7928561156354989592 y final -7.8296470562169622198 7.8296470562169622198 z final -5.66056940483694504 5.66056940483694504 xy final 0.073924340100209373627 xz final 0.72643883184693047728 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7928561156354989592 5.7928561156354989592 y final -7.8296470562169622198 7.8296470562169622198 z final -5.66056940483694504 5.66056940483694504 xy final 0.073924340100209373627 xz final 0.72643883184693047728 yz final -0.15093596089111227521 remap Changing box ... triclinic box = (-5.7928561 -7.8276877 -5.6591528) to (5.7928561 7.8276877 5.6591528) with tilt (0.073905841 0.72625704 -0.15089819) triclinic box = (-5.7928561 -7.8296471 -5.6591528) to (5.7928561 7.8296471 5.6591528) with tilt (0.073905841 0.72625704 -0.15089819) triclinic box = (-5.7928561 -7.8296471 -5.6605694) to (5.7928561 7.8296471 5.6605694) with tilt (0.073905841 0.72625704 -0.15089819) triclinic box = (-5.7928561 -7.8296471 -5.6605694) to (5.7928561 7.8296471 5.6605694) with tilt (0.07392434 0.72625704 -0.15089819) triclinic box = (-5.7928561 -7.8296471 -5.6605694) to (5.7928561 7.8296471 5.6605694) with tilt (0.07392434 0.72643883 -0.15089819) triclinic box = (-5.7928561 -7.8296471 -5.6605694) to (5.7928561 7.8296471 5.6605694) with tilt (0.07392434 0.72643883 -0.15093596) 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) = 0.29031422 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023586987 estimated relative force accuracy = 7.1031511e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.04503 -1.839551 -26367.974 -23074.623 -13415.329 -585.73324 6488.2023 1324.0707 -42.421054 -26023.167 -22772.882 -13239.901 -578.07377 6403.3578 1306.7562 Loop time of 4.81e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5988 ave 5988 max 5988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 103128 ave 103128 max 103128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103128 Ave neighs/atom = 537.125 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7943057793281003143 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7943057793281003143 5.7943057793281003143 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7943057793281003143 5.7943057793281003143 y final -7.8316064273521517336 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7943057793281003143 5.7943057793281003143 y final -7.8316064273521517336 7.8316064273521517336 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7943057793281003143 5.7943057793281003143 y final -7.8316064273521517336 7.8316064273521517336 z final -5.6619859637470639768 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7943057793281003143 5.7943057793281003143 y final -7.8316064273521517336 7.8316064273521517336 z final -5.6619859637470639768 5.6619859637470639768 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7943057793281003143 5.7943057793281003143 y final -7.8316064273521517336 7.8316064273521517336 z final -5.6619859637470639768 5.6619859637470639768 xy final 0.073942839684819031132 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7943057793281003143 5.7943057793281003143 y final -7.8316064273521517336 7.8316064273521517336 z final -5.6619859637470639768 5.6619859637470639768 xy final 0.073942839684819031132 xz final 0.72662062334639154759 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7943057793281003143 5.7943057793281003143 y final -7.8316064273521517336 7.8316064273521517336 z final -5.6619859637470639768 5.6619859637470639768 xy final 0.073942839684819031132 xz final 0.72662062334639154759 yz final -0.15097373265309704804 remap Changing box ... triclinic box = (-5.7943058 -7.8296471 -5.6605694) to (5.7943058 7.8296471 5.6605694) with tilt (0.07392434 0.72643883 -0.15093596) triclinic box = (-5.7943058 -7.8316064 -5.6605694) to (5.7943058 7.8316064 5.6605694) with tilt (0.07392434 0.72643883 -0.15093596) triclinic box = (-5.7943058 -7.8316064 -5.661986) to (5.7943058 7.8316064 5.661986) with tilt (0.07392434 0.72643883 -0.15093596) triclinic box = (-5.7943058 -7.8316064 -5.661986) to (5.7943058 7.8316064 5.661986) with tilt (0.07394284 0.72643883 -0.15093596) triclinic box = (-5.7943058 -7.8316064 -5.661986) to (5.7943058 7.8316064 5.661986) with tilt (0.07394284 0.72662062 -0.15093596) triclinic box = (-5.7943058 -7.8316064 -5.661986) to (5.7943058 7.8316064 5.661986) with tilt (0.07394284 0.72662062 -0.15097373) 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) = 0.29030152 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023603429 estimated relative force accuracy = 7.1081024e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.033884044 -1.8394435 -27169.743 -23883.264 -14021.333 -587.52343 6415.7981 1328.3537 -42.418575 -26814.452 -23570.949 -13837.979 -579.84054 6331.9005 1310.9832 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5988 ave 5988 max 5988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 103072 ave 103072 max 103072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103072 Ave neighs/atom = 536.83333 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7957554430207025575 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7957554430207025575 5.7957554430207025575 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7957554430207025575 5.7957554430207025575 y final -7.8335657984873421356 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7957554430207025575 5.7957554430207025575 y final -7.8335657984873421356 7.8335657984873421356 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7957554430207025575 5.7957554430207025575 y final -7.8335657984873421356 7.8335657984873421356 z final -5.6634025226571838019 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7957554430207025575 5.7957554430207025575 y final -7.8335657984873421356 7.8335657984873421356 z final -5.6634025226571838019 5.6634025226571838019 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7957554430207025575 5.7957554430207025575 y final -7.8335657984873421356 7.8335657984873421356 z final -5.6634025226571838019 5.6634025226571838019 xy final 0.073961339269428702514 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7957554430207025575 5.7957554430207025575 y final -7.8335657984873421356 7.8335657984873421356 z final -5.6634025226571838019 5.6634025226571838019 xy final 0.073961339269428702514 xz final 0.72680241484585283995 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7957554430207025575 5.7957554430207025575 y final -7.8335657984873421356 7.8335657984873421356 z final -5.6634025226571838019 5.6634025226571838019 xy final 0.073961339269428702514 xz final 0.72680241484585283995 yz final -0.15101150441508182087 remap Changing box ... triclinic box = (-5.7957554 -7.8316064 -5.661986) to (5.7957554 7.8316064 5.661986) with tilt (0.07394284 0.72662062 -0.15097373) triclinic box = (-5.7957554 -7.8335658 -5.661986) to (5.7957554 7.8335658 5.661986) with tilt (0.07394284 0.72662062 -0.15097373) triclinic box = (-5.7957554 -7.8335658 -5.6634025) to (5.7957554 7.8335658 5.6634025) with tilt (0.07394284 0.72662062 -0.15097373) triclinic box = (-5.7957554 -7.8335658 -5.6634025) to (5.7957554 7.8335658 5.6634025) with tilt (0.073961339 0.72662062 -0.15097373) triclinic box = (-5.7957554 -7.8335658 -5.6634025) to (5.7957554 7.8335658 5.6634025) with tilt (0.073961339 0.72680241 -0.15097373) triclinic box = (-5.7957554 -7.8335658 -5.6634025) to (5.7957554 7.8335658 5.6634025) with tilt (0.073961339 0.72680241 -0.1510115) 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) = 0.29028882 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002361988 estimated relative force accuracy = 7.1130566e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.022737976 -1.8393306 -27969.041 -24689.577 -14624.926 -588.87743 6343.3722 1332.2062 -42.415971 -27603.297 -24366.718 -14433.68 -581.17683 6260.4216 1314.7853 Loop time of 4.71e-07 on 1 procs for 0 steps with 192 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 | | 4.71e-07 | | |100.00 Nlocal: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5988 ave 5988 max 5988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 103032 ave 103032 max 103032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103032 Ave neighs/atom = 536.625 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7972051067133039126 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7972051067133039126 5.7972051067133039126 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7972051067133039126 5.7972051067133039126 y final -7.8355251696225307612 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7972051067133039126 5.7972051067133039126 y final -7.8355251696225307612 7.8355251696225307612 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7972051067133039126 5.7972051067133039126 y final -7.8355251696225307612 7.8355251696225307612 z final -5.6648190815673036269 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7972051067133039126 5.7972051067133039126 y final -7.8355251696225307612 7.8355251696225307612 z final -5.6648190815673036269 5.6648190815673036269 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7972051067133039126 5.7972051067133039126 y final -7.8355251696225307612 7.8355251696225307612 z final -5.6648190815673036269 5.6648190815673036269 xy final 0.073979838854038360019 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7972051067133039126 5.7972051067133039126 y final -7.8355251696225307612 7.8355251696225307612 z final -5.6648190815673036269 5.6648190815673036269 xy final 0.073979838854038360019 xz final 0.72698420634531402129 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7972051067133039126 5.7972051067133039126 y final -7.8355251696225307612 7.8355251696225307612 z final -5.6648190815673036269 5.6648190815673036269 xy final 0.073979838854038360019 xz final 0.72698420634531402129 yz final -0.15104927617706659371 remap Changing box ... triclinic box = (-5.7972051 -7.8335658 -5.6634025) to (5.7972051 7.8335658 5.6634025) with tilt (0.073961339 0.72680241 -0.1510115) triclinic box = (-5.7972051 -7.8355252 -5.6634025) to (5.7972051 7.8355252 5.6634025) with tilt (0.073961339 0.72680241 -0.1510115) triclinic box = (-5.7972051 -7.8355252 -5.6648191) to (5.7972051 7.8355252 5.6648191) with tilt (0.073961339 0.72680241 -0.1510115) triclinic box = (-5.7972051 -7.8355252 -5.6648191) to (5.7972051 7.8355252 5.6648191) with tilt (0.073979839 0.72680241 -0.1510115) triclinic box = (-5.7972051 -7.8355252 -5.6648191) to (5.7972051 7.8355252 5.6648191) with tilt (0.073979839 0.72698421 -0.1510115) triclinic box = (-5.7972051 -7.8355252 -5.6648191) to (5.7972051 7.8355252 5.6648191) with tilt (0.073979839 0.72698421 -0.15104928) 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) = 0.29027611 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002363634 estimated relative force accuracy = 7.1180136e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.011908062 -1.839215 -28767.095 -25494.319 -15226.593 -590.56896 6270.964 1336.1108 -42.413306 -28390.915 -25160.937 -15027.479 -582.84625 6188.9603 1318.6388 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5988 ave 5988 max 5988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 103000 ave 103000 max 103000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103000 Ave neighs/atom = 536.45833 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7986547704059052677 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7986547704059052677 5.7986547704059052677 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7986547704059052677 5.7986547704059052677 y final -7.8374845407577202749 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7986547704059052677 5.7986547704059052677 y final -7.8374845407577202749 7.8374845407577202749 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7986547704059052677 5.7986547704059052677 y final -7.8374845407577202749 7.8374845407577202749 z final -5.6662356404774225638 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7986547704059052677 5.7986547704059052677 y final -7.8374845407577202749 7.8374845407577202749 z final -5.6662356404774225638 5.6662356404774225638 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7986547704059052677 5.7986547704059052677 y final -7.8374845407577202749 7.8374845407577202749 z final -5.6662356404774225638 5.6662356404774225638 xy final 0.073998338438648017523 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7986547704059052677 5.7986547704059052677 y final -7.8374845407577202749 7.8374845407577202749 z final -5.6662356404774225638 5.6662356404774225638 xy final 0.073998338438648017523 xz final 0.72716599784477520263 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7986547704059052677 5.7986547704059052677 y final -7.8374845407577202749 7.8374845407577202749 z final -5.6662356404774225638 5.6662356404774225638 xy final 0.073998338438648017523 xz final 0.72716599784477520263 yz final -0.15108704793905133879 remap Changing box ... triclinic box = (-5.7986548 -7.8355252 -5.6648191) to (5.7986548 7.8355252 5.6648191) with tilt (0.073979839 0.72698421 -0.15104928) triclinic box = (-5.7986548 -7.8374845 -5.6648191) to (5.7986548 7.8374845 5.6648191) with tilt (0.073979839 0.72698421 -0.15104928) triclinic box = (-5.7986548 -7.8374845 -5.6662356) to (5.7986548 7.8374845 5.6662356) with tilt (0.073979839 0.72698421 -0.15104928) triclinic box = (-5.7986548 -7.8374845 -5.6662356) to (5.7986548 7.8374845 5.6662356) with tilt (0.073998338 0.72698421 -0.15104928) triclinic box = (-5.7986548 -7.8374845 -5.6662356) to (5.7986548 7.8374845 5.6662356) with tilt (0.073998338 0.727166 -0.15104928) triclinic box = (-5.7986548 -7.8374845 -5.6662356) to (5.7986548 7.8374845 5.6662356) with tilt (0.073998338 0.727166 -0.15108705) 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) = 0.29026341 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002365281 estimated relative force accuracy = 7.1229734e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.0012923054 -1.8390968 -29563.194 -26297.325 -15827.06 -592.33941 6198.7158 1340.3466 -42.41058 -29176.604 -25953.442 -15620.094 -584.59355 6117.6569 1322.8192 Loop time of 4.31e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5988 ave 5988 max 5988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102888 ave 102888 max 102888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102888 Ave neighs/atom = 535.875 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.800104434098507511 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.800104434098507511 5.800104434098507511 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.800104434098507511 5.800104434098507511 y final -7.8394439118929106769 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.800104434098507511 5.800104434098507511 y final -7.8394439118929106769 7.8394439118929106769 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.800104434098507511 5.800104434098507511 y final -7.8394439118929106769 7.8394439118929106769 z final -5.6676521993875423888 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.800104434098507511 5.800104434098507511 y final -7.8394439118929106769 7.8394439118929106769 z final -5.6676521993875423888 5.6676521993875423888 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.800104434098507511 5.800104434098507511 y final -7.8394439118929106769 7.8394439118929106769 z final -5.6676521993875423888 5.6676521993875423888 xy final 0.074016838023257688906 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.800104434098507511 5.800104434098507511 y final -7.8394439118929106769 7.8394439118929106769 z final -5.6676521993875423888 5.6676521993875423888 xy final 0.074016838023257688906 xz final 0.72734778934423649499 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.800104434098507511 5.800104434098507511 y final -7.8394439118929106769 7.8394439118929106769 z final -5.6676521993875423888 5.6676521993875423888 xy final 0.074016838023257688906 xz final 0.72734778934423649499 yz final -0.15112481970103611162 remap Changing box ... triclinic box = (-5.8001044 -7.8374845 -5.6662356) to (5.8001044 7.8374845 5.6662356) with tilt (0.073998338 0.727166 -0.15108705) triclinic box = (-5.8001044 -7.8394439 -5.6662356) to (5.8001044 7.8394439 5.6662356) with tilt (0.073998338 0.727166 -0.15108705) triclinic box = (-5.8001044 -7.8394439 -5.6676522) to (5.8001044 7.8394439 5.6676522) with tilt (0.073998338 0.727166 -0.15108705) triclinic box = (-5.8001044 -7.8394439 -5.6676522) to (5.8001044 7.8394439 5.6676522) with tilt (0.074016838 0.727166 -0.15108705) triclinic box = (-5.8001044 -7.8394439 -5.6676522) to (5.8001044 7.8394439 5.6676522) with tilt (0.074016838 0.72734779 -0.15108705) triclinic box = (-5.8001044 -7.8394439 -5.6676522) to (5.8001044 7.8394439 5.6676522) with tilt (0.074016838 0.72734779 -0.15112482) 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) = 0.29025071 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023669289 estimated relative force accuracy = 7.127936e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.012047497 -1.8389729 -30356.551 -27098.512 -16425.146 -594.13074 6125.903 1344.7913 -42.407723 -29959.587 -26744.152 -16210.358 -586.36145 6045.7962 1327.2059 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5988 ave 5988 max 5988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102744 ave 102744 max 102744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102744 Ave neighs/atom = 535.125 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8015540977911079779 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8015540977911079779 5.8015540977911079779 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8015540977911079779 5.8015540977911079779 y final -7.8414032830280984143 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8015540977911079779 5.8015540977911079779 y final -7.8414032830280984143 7.8414032830280984143 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8015540977911079779 5.8015540977911079779 y final -7.8414032830280984143 7.8414032830280984143 z final -5.6690687582976613257 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8015540977911079779 5.8015540977911079779 y final -7.8414032830280984143 7.8414032830280984143 z final -5.6690687582976613257 5.6690687582976613257 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8015540977911079779 5.8015540977911079779 y final -7.8414032830280984143 7.8414032830280984143 z final -5.6690687582976613257 5.6690687582976613257 xy final 0.074035337607867332532 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8015540977911079779 5.8015540977911079779 y final -7.8414032830280984143 7.8414032830280984143 z final -5.6690687582976613257 5.6690687582976613257 xy final 0.074035337607867332532 xz final 0.72752958084369756531 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8015540977911079779 5.8015540977911079779 y final -7.8414032830280984143 7.8414032830280984143 z final -5.6690687582976613257 5.6690687582976613257 xy final 0.074035337607867332532 xz final 0.72752958084369756531 yz final -0.1511625914630208567 remap Changing box ... triclinic box = (-5.8015541 -7.8394439 -5.6676522) to (5.8015541 7.8394439 5.6676522) with tilt (0.074016838 0.72734779 -0.15112482) triclinic box = (-5.8015541 -7.8414033 -5.6676522) to (5.8015541 7.8414033 5.6676522) with tilt (0.074016838 0.72734779 -0.15112482) triclinic box = (-5.8015541 -7.8414033 -5.6690688) to (5.8015541 7.8414033 5.6690688) with tilt (0.074016838 0.72734779 -0.15112482) triclinic box = (-5.8015541 -7.8414033 -5.6690688) to (5.8015541 7.8414033 5.6690688) with tilt (0.074035338 0.72734779 -0.15112482) triclinic box = (-5.8015541 -7.8414033 -5.6690688) to (5.8015541 7.8414033 5.6690688) with tilt (0.074035338 0.72752958 -0.15112482) triclinic box = (-5.8015541 -7.8414033 -5.6690688) to (5.8015541 7.8414033 5.6690688) with tilt (0.074035338 0.72752958 -0.15116259) 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) = 0.29023801 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023685777 estimated relative force accuracy = 7.1329014e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.023262616 -1.8388459 -31147.883 -27897.499 -17022.096 -595.95354 6054.0011 1349.0782 -42.404795 -30740.571 -27532.691 -16799.503 -588.16041 5974.8345 1331.4367 Loop time of 4.51e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5988 ave 5988 max 5988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102608 ave 102608 max 102608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102608 Ave neighs/atom = 534.41667 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8030037614837102211 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8030037614837102211 5.8030037614837102211 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8030037614837102211 5.8030037614837102211 y final -7.8433626541632888163 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8030037614837102211 5.8030037614837102211 y final -7.8433626541632888163 7.8433626541632888163 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8030037614837102211 5.8030037614837102211 y final -7.8433626541632888163 7.8433626541632888163 z final -5.6704853172077811507 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8030037614837102211 5.8030037614837102211 y final -7.8433626541632888163 7.8433626541632888163 z final -5.6704853172077811507 5.6704853172077811507 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8030037614837102211 5.8030037614837102211 y final -7.8433626541632888163 7.8433626541632888163 z final -5.6704853172077811507 5.6704853172077811507 xy final 0.074053837192477003915 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8030037614837102211 5.8030037614837102211 y final -7.8433626541632888163 7.8433626541632888163 z final -5.6704853172077811507 5.6704853172077811507 xy final 0.074053837192477003915 xz final 0.72771137234315885767 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8030037614837102211 5.8030037614837102211 y final -7.8433626541632888163 7.8433626541632888163 z final -5.6704853172077811507 5.6704853172077811507 xy final 0.074053837192477003915 xz final 0.72771137234315885767 yz final -0.15120036322500562953 remap Changing box ... triclinic box = (-5.8030038 -7.8414033 -5.6690688) to (5.8030038 7.8414033 5.6690688) with tilt (0.074035338 0.72752958 -0.15116259) triclinic box = (-5.8030038 -7.8433627 -5.6690688) to (5.8030038 7.8433627 5.6690688) with tilt (0.074035338 0.72752958 -0.15116259) triclinic box = (-5.8030038 -7.8433627 -5.6704853) to (5.8030038 7.8433627 5.6704853) with tilt (0.074035338 0.72752958 -0.15116259) triclinic box = (-5.8030038 -7.8433627 -5.6704853) to (5.8030038 7.8433627 5.6704853) with tilt (0.074053837 0.72752958 -0.15116259) triclinic box = (-5.8030038 -7.8433627 -5.6704853) to (5.8030038 7.8433627 5.6704853) with tilt (0.074053837 0.72771137 -0.15116259) triclinic box = (-5.8030038 -7.8433627 -5.6704853) to (5.8030038 7.8433627 5.6704853) with tilt (0.074053837 0.72771137 -0.15120036) 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) = 0.29022531 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023702275 estimated relative force accuracy = 7.1378697e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.034478673 -1.8387151 -31936.589 -28694.746 -17617.271 -597.3705 5982.006 1353.4602 -42.401778 -31518.962 -28319.512 -17386.895 -589.55885 5903.7809 1335.7614 Loop time of 4.51e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5988 ave 5988 max 5988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102564 ave 102564 max 102564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102564 Ave neighs/atom = 534.1875 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.804453425176310688 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.804453425176310688 5.804453425176310688 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.804453425176310688 5.804453425176310688 y final -7.8453220252984774419 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.804453425176310688 5.804453425176310688 y final -7.8453220252984774419 7.8453220252984774419 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.804453425176310688 5.804453425176310688 y final -7.8453220252984774419 7.8453220252984774419 z final -5.6719018761178991994 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.804453425176310688 5.804453425176310688 y final -7.8453220252984774419 7.8453220252984774419 z final -5.6719018761178991994 5.6719018761178991994 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.804453425176310688 5.804453425176310688 y final -7.8453220252984774419 7.8453220252984774419 z final -5.6719018761178991994 5.6719018761178991994 xy final 0.074072336777086661419 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.804453425176310688 5.804453425176310688 y final -7.8453220252984774419 7.8453220252984774419 z final -5.6719018761178991994 5.6719018761178991994 xy final 0.074072336777086661419 xz final 0.72789316384261992798 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.804453425176310688 5.804453425176310688 y final -7.8453220252984774419 7.8453220252984774419 z final -5.6719018761178991994 5.6719018761178991994 xy final 0.074072336777086661419 xz final 0.72789316384261992798 yz final -0.15123813498699037461 remap Changing box ... triclinic box = (-5.8044534 -7.8433627 -5.6704853) to (5.8044534 7.8433627 5.6704853) with tilt (0.074053837 0.72771137 -0.15120036) triclinic box = (-5.8044534 -7.845322 -5.6704853) to (5.8044534 7.845322 5.6704853) with tilt (0.074053837 0.72771137 -0.15120036) triclinic box = (-5.8044534 -7.845322 -5.6719019) to (5.8044534 7.845322 5.6719019) with tilt (0.074053837 0.72771137 -0.15120036) triclinic box = (-5.8044534 -7.845322 -5.6719019) to (5.8044534 7.845322 5.6719019) with tilt (0.074072337 0.72771137 -0.15120036) triclinic box = (-5.8044534 -7.845322 -5.6719019) to (5.8044534 7.845322 5.6719019) with tilt (0.074072337 0.72789316 -0.15120036) triclinic box = (-5.8044534 -7.845322 -5.6719019) to (5.8044534 7.845322 5.6719019) with tilt (0.074072337 0.72789316 -0.15123813) 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) = 0.29021262 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023718782 estimated relative force accuracy = 7.1428408e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.045695456 -1.8385799 -32724.061 -29489.485 -18210.682 -598.7408 5910.305 1357.6367 -42.398659 -32296.137 -29103.858 -17972.545 -590.91123 5833.0175 1339.8832 Loop time of 4.81e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5988 ave 5988 max 5988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102468 ave 102468 max 102468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102468 Ave neighs/atom = 533.6875 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8059030888689129313 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8059030888689129313 5.8059030888689129313 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8059030888689129313 5.8059030888689129313 y final -7.8472813964336669557 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8059030888689129313 5.8059030888689129313 y final -7.8472813964336669557 7.8472813964336669557 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8059030888689129313 5.8059030888689129313 y final -7.8472813964336669557 7.8472813964336669557 z final -5.6733184350280190245 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8059030888689129313 5.8059030888689129313 y final -7.8472813964336669557 7.8472813964336669557 z final -5.6733184350280190245 5.6733184350280190245 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8059030888689129313 5.8059030888689129313 y final -7.8472813964336669557 7.8472813964336669557 z final -5.6733184350280190245 5.6733184350280190245 xy final 0.074090836361696318924 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8059030888689129313 5.8059030888689129313 y final -7.8472813964336669557 7.8472813964336669557 z final -5.6733184350280190245 5.6733184350280190245 xy final 0.074090836361696318924 xz final 0.72807495534208110932 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8059030888689129313 5.8059030888689129313 y final -7.8472813964336669557 7.8472813964336669557 z final -5.6733184350280190245 5.6733184350280190245 xy final 0.074090836361696318924 xz final 0.72807495534208110932 yz final -0.15127590674897514744 remap Changing box ... triclinic box = (-5.8059031 -7.845322 -5.6719019) to (5.8059031 7.845322 5.6719019) with tilt (0.074072337 0.72789316 -0.15123813) triclinic box = (-5.8059031 -7.8472814 -5.6719019) to (5.8059031 7.8472814 5.6719019) with tilt (0.074072337 0.72789316 -0.15123813) triclinic box = (-5.8059031 -7.8472814 -5.6733184) to (5.8059031 7.8472814 5.6733184) with tilt (0.074072337 0.72789316 -0.15123813) triclinic box = (-5.8059031 -7.8472814 -5.6733184) to (5.8059031 7.8472814 5.6733184) with tilt (0.074090836 0.72789316 -0.15123813) triclinic box = (-5.8059031 -7.8472814 -5.6733184) to (5.8059031 7.8472814 5.6733184) with tilt (0.074090836 0.72807496 -0.15123813) triclinic box = (-5.8059031 -7.8472814 -5.6733184) to (5.8059031 7.8472814 5.6733184) with tilt (0.074090836 0.72807496 -0.15127591) 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) = 0.29019992 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023735299 estimated relative force accuracy = 7.1478147e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.056912599 -1.8384424 -33509.966 -30283.173 -18802.127 -600.39364 5838.4469 1362.1053 -42.395489 -33071.765 -29887.168 -18556.256 -592.54246 5762.099 1344.2934 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5988 ave 5988 max 5988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102368 ave 102368 max 102368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102368 Ave neighs/atom = 533.16667 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8073527525615142864 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8073527525615142864 5.8073527525615142864 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8073527525615142864 5.8073527525615142864 y final -7.8492407675688573576 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8073527525615142864 5.8073527525615142864 y final -7.8492407675688573576 7.8492407675688573576 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8073527525615142864 5.8073527525615142864 y final -7.8492407675688573576 7.8492407675688573576 z final -5.6747349939381388495 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8073527525615142864 5.8073527525615142864 y final -7.8492407675688573576 7.8492407675688573576 z final -5.6747349939381388495 5.6747349939381388495 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8073527525615142864 5.8073527525615142864 y final -7.8492407675688573576 7.8492407675688573576 z final -5.6747349939381388495 5.6747349939381388495 xy final 0.074109335946305990306 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8073527525615142864 5.8073527525615142864 y final -7.8492407675688573576 7.8492407675688573576 z final -5.6747349939381388495 5.6747349939381388495 xy final 0.074109335946305990306 xz final 0.72825674684154240168 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8073527525615142864 5.8073527525615142864 y final -7.8492407675688573576 7.8492407675688573576 z final -5.6747349939381388495 5.6747349939381388495 xy final 0.074109335946305990306 xz final 0.72825674684154240168 yz final -0.15131367851095992028 remap Changing box ... triclinic box = (-5.8073528 -7.8472814 -5.6733184) to (5.8073528 7.8472814 5.6733184) with tilt (0.074090836 0.72807496 -0.15127591) triclinic box = (-5.8073528 -7.8492408 -5.6733184) to (5.8073528 7.8492408 5.6733184) with tilt (0.074090836 0.72807496 -0.15127591) triclinic box = (-5.8073528 -7.8492408 -5.674735) to (5.8073528 7.8492408 5.674735) with tilt (0.074090836 0.72807496 -0.15127591) triclinic box = (-5.8073528 -7.8492408 -5.674735) to (5.8073528 7.8492408 5.674735) with tilt (0.074109336 0.72807496 -0.15127591) triclinic box = (-5.8073528 -7.8492408 -5.674735) to (5.8073528 7.8492408 5.674735) with tilt (0.074109336 0.72825675 -0.15127591) triclinic box = (-5.8073528 -7.8492408 -5.674735) to (5.8073528 7.8492408 5.674735) with tilt (0.074109336 0.72825675 -0.15131368) 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) = 0.29018722 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023751825 estimated relative force accuracy = 7.1527914e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.068140883 -1.8382994 -34292.497 -31074.976 -19391.879 -601.78522 5766.0864 1366.3242 -42.392191 -33844.064 -30668.617 -19138.297 -593.91584 5690.6848 1348.4571 Loop time of 4.71e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5988 ave 5988 max 5988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102348 ave 102348 max 102348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102348 Ave neighs/atom = 533.0625 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8088024162541147533 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8088024162541147533 5.8088024162541147533 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8088024162541147533 5.8088024162541147533 y final -7.8512001387040459832 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8088024162541147533 5.8088024162541147533 y final -7.8512001387040459832 7.8512001387040459832 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8088024162541147533 5.8088024162541147533 y final -7.8512001387040459832 7.8512001387040459832 z final -5.6761515528482577864 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8088024162541147533 5.8088024162541147533 y final -7.8512001387040459832 7.8512001387040459832 z final -5.6761515528482577864 5.6761515528482577864 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8088024162541147533 5.8088024162541147533 y final -7.8512001387040459832 7.8512001387040459832 z final -5.6761515528482577864 5.6761515528482577864 xy final 0.07412783553091564781 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8088024162541147533 5.8088024162541147533 y final -7.8512001387040459832 7.8512001387040459832 z final -5.6761515528482577864 5.6761515528482577864 xy final 0.07412783553091564781 xz final 0.728438538341003472 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8088024162541147533 5.8088024162541147533 y final -7.8512001387040459832 7.8512001387040459832 z final -5.6761515528482577864 5.6761515528482577864 xy final 0.07412783553091564781 xz final 0.728438538341003472 yz final -0.15135145027294466535 remap Changing box ... triclinic box = (-5.8088024 -7.8492408 -5.674735) to (5.8088024 7.8492408 5.674735) with tilt (0.074109336 0.72825675 -0.15131368) triclinic box = (-5.8088024 -7.8512001 -5.674735) to (5.8088024 7.8512001 5.674735) with tilt (0.074109336 0.72825675 -0.15131368) triclinic box = (-5.8088024 -7.8512001 -5.6761516) to (5.8088024 7.8512001 5.6761516) with tilt (0.074109336 0.72825675 -0.15131368) triclinic box = (-5.8088024 -7.8512001 -5.6761516) to (5.8088024 7.8512001 5.6761516) with tilt (0.074127836 0.72825675 -0.15131368) triclinic box = (-5.8088024 -7.8512001 -5.6761516) to (5.8088024 7.8512001 5.6761516) with tilt (0.074127836 0.72843854 -0.15131368) triclinic box = (-5.8088024 -7.8512001 -5.6761516) to (5.8088024 7.8512001 5.6761516) with tilt (0.074127836 0.72843854 -0.15135145) 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) = 0.29017453 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002376836 estimated relative force accuracy = 7.1577709e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.079369865 -1.838155 -35074.279 -31865.107 -19980.16 -603.62396 5694.4445 1370.5236 -42.388862 -34615.622 -31448.416 -19718.885 -595.73053 5619.9798 1352.6016 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5988 ave 5988 max 5988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102200 ave 102200 max 102200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102200 Ave neighs/atom = 532.29167 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8102520799467169965 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8102520799467169965 5.8102520799467169965 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8102520799467169965 5.8102520799467169965 y final -7.853159509839235497 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8102520799467169965 5.8102520799467169965 y final -7.853159509839235497 7.853159509839235497 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8102520799467169965 5.8102520799467169965 y final -7.853159509839235497 7.853159509839235497 z final -5.6775681117583776114 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8102520799467169965 5.8102520799467169965 y final -7.853159509839235497 7.853159509839235497 z final -5.6775681117583776114 5.6775681117583776114 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8102520799467169965 5.8102520799467169965 y final -7.853159509839235497 7.853159509839235497 z final -5.6775681117583776114 5.6775681117583776114 xy final 0.074146335115525319193 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8102520799467169965 5.8102520799467169965 y final -7.853159509839235497 7.853159509839235497 z final -5.6775681117583776114 5.6775681117583776114 xy final 0.074146335115525319193 xz final 0.72862032984046476436 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8102520799467169965 5.8102520799467169965 y final -7.853159509839235497 7.853159509839235497 z final -5.6775681117583776114 5.6775681117583776114 xy final 0.074146335115525319193 xz final 0.72862032984046476436 yz final -0.15138922203492943819 remap Changing box ... triclinic box = (-5.8102521 -7.8512001 -5.6761516) to (5.8102521 7.8512001 5.6761516) with tilt (0.074127836 0.72843854 -0.15135145) triclinic box = (-5.8102521 -7.8531595 -5.6761516) to (5.8102521 7.8531595 5.6761516) with tilt (0.074127836 0.72843854 -0.15135145) triclinic box = (-5.8102521 -7.8531595 -5.6775681) to (5.8102521 7.8531595 5.6775681) with tilt (0.074127836 0.72843854 -0.15135145) triclinic box = (-5.8102521 -7.8531595 -5.6775681) to (5.8102521 7.8531595 5.6775681) with tilt (0.074146335 0.72843854 -0.15135145) triclinic box = (-5.8102521 -7.8531595 -5.6775681) to (5.8102521 7.8531595 5.6775681) with tilt (0.074146335 0.72862033 -0.15135145) triclinic box = (-5.8102521 -7.8531595 -5.6775681) to (5.8102521 7.8531595 5.6775681) with tilt (0.074146335 0.72862033 -0.15138922) 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) = 0.29016184 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023784904 estimated relative force accuracy = 7.1627533e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.09060022 -1.8380059 -35854 -32653.366 -20566.561 -605.41506 5622.4785 1374.9485 -42.385423 -35385.146 -32226.367 -20297.618 -597.49821 5548.9548 1356.9686 Loop time of 4.51e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5988 ave 5988 max 5988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102152 ave 102152 max 102152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102152 Ave neighs/atom = 532.04167 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8117017436393192398 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8117017436393192398 5.8117017436393192398 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8117017436393192398 5.8117017436393192398 y final -7.855118880974425899 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8117017436393192398 5.8117017436393192398 y final -7.855118880974425899 7.855118880974425899 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8117017436393192398 5.8117017436393192398 y final -7.855118880974425899 7.855118880974425899 z final -5.6789846706684974365 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8117017436393192398 5.8117017436393192398 y final -7.855118880974425899 7.855118880974425899 z final -5.6789846706684974365 5.6789846706684974365 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8117017436393192398 5.8117017436393192398 y final -7.855118880974425899 7.855118880974425899 z final -5.6789846706684974365 5.6789846706684974365 xy final 0.074164834700134976697 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8117017436393192398 5.8117017436393192398 y final -7.855118880974425899 7.855118880974425899 z final -5.6789846706684974365 5.6789846706684974365 xy final 0.074164834700134976697 xz final 0.72880212133992605672 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8117017436393192398 5.8117017436393192398 y final -7.855118880974425899 7.855118880974425899 z final -5.6789846706684974365 5.6789846706684974365 xy final 0.074164834700134976697 xz final 0.72880212133992605672 yz final -0.15142699379691421102 remap Changing box ... triclinic box = (-5.8117017 -7.8531595 -5.6775681) to (5.8117017 7.8531595 5.6775681) with tilt (0.074146335 0.72862033 -0.15138922) triclinic box = (-5.8117017 -7.8551189 -5.6775681) to (5.8117017 7.8551189 5.6775681) with tilt (0.074146335 0.72862033 -0.15138922) triclinic box = (-5.8117017 -7.8551189 -5.6789847) to (5.8117017 7.8551189 5.6789847) with tilt (0.074146335 0.72862033 -0.15138922) triclinic box = (-5.8117017 -7.8551189 -5.6789847) to (5.8117017 7.8551189 5.6789847) with tilt (0.074164835 0.72862033 -0.15138922) triclinic box = (-5.8117017 -7.8551189 -5.6789847) to (5.8117017 7.8551189 5.6789847) with tilt (0.074164835 0.72880212 -0.15138922) triclinic box = (-5.8117017 -7.8551189 -5.6789847) to (5.8117017 7.8551189 5.6789847) with tilt (0.074164835 0.72880212 -0.15142699) 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) = 0.28851867 grid = 15 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00027315743 estimated relative force accuracy = 8.2260548e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16038 5400 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.37 | 10.37 | 10.37 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 774 0.10183024 -1.8378527 -36631.367 -33439.401 -21150.953 -607.24297 5551.0689 1379.5177 -42.381891 -36152.348 -33002.123 -20874.368 -599.30221 5478.479 1361.4782 Loop time of 4.71e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5988 ave 5988 max 5988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102096 ave 102096 max 102096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102096 Ave neighs/atom = 531.75 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8131514073319197067 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8131514073319197067 5.8131514073319197067 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8131514073319197067 5.8131514073319197067 y final -7.8570782521096145246 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8131514073319197067 5.8131514073319197067 y final -7.8570782521096145246 7.8570782521096145246 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8131514073319197067 5.8131514073319197067 y final -7.8570782521096145246 7.8570782521096145246 z final -5.6804012295786154851 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8131514073319197067 5.8131514073319197067 y final -7.8570782521096145246 7.8570782521096145246 z final -5.6804012295786154851 5.6804012295786154851 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8131514073319197067 5.8131514073319197067 y final -7.8570782521096145246 7.8570782521096145246 z final -5.6804012295786154851 5.6804012295786154851 xy final 0.074183334284744634202 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8131514073319197067 5.8131514073319197067 y final -7.8570782521096145246 7.8570782521096145246 z final -5.6804012295786154851 5.6804012295786154851 xy final 0.074183334284744634202 xz final 0.72898391283938712704 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8131514073319197067 5.8131514073319197067 y final -7.8570782521096145246 7.8570782521096145246 z final -5.6804012295786154851 5.6804012295786154851 xy final 0.074183334284744634202 xz final 0.72898391283938712704 yz final -0.1514647655588989561 remap Changing box ... triclinic box = (-5.8131514 -7.8551189 -5.6789847) to (5.8131514 7.8551189 5.6789847) with tilt (0.074164835 0.72880212 -0.15142699) triclinic box = (-5.8131514 -7.8570783 -5.6789847) to (5.8131514 7.8570783 5.6789847) with tilt (0.074164835 0.72880212 -0.15142699) triclinic box = (-5.8131514 -7.8570783 -5.6804012) to (5.8131514 7.8570783 5.6804012) with tilt (0.074164835 0.72880212 -0.15142699) triclinic box = (-5.8131514 -7.8570783 -5.6804012) to (5.8131514 7.8570783 5.6804012) with tilt (0.074183334 0.72880212 -0.15142699) triclinic box = (-5.8131514 -7.8570783 -5.6804012) to (5.8131514 7.8570783 5.6804012) with tilt (0.074183334 0.72898391 -0.15142699) triclinic box = (-5.8131514 -7.8570783 -5.6804012) to (5.8131514 7.8570783 5.6804012) with tilt (0.074183334 0.72898391 -0.15146477) 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) = 0.29013646 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023818022 estimated relative force accuracy = 7.1727265e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.11306062 -1.8376964 -37407.463 -34223.949 -21733.877 -608.57083 5479.0855 1383.8922 -42.378286 -36918.296 -33776.412 -21449.669 -600.61271 5407.437 1365.7954 Loop time of 4.91e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5988 ave 5988 max 5988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102040 ave 102040 max 102040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102040 Ave neighs/atom = 531.45833 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8146010710245219499 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8146010710245219499 5.8146010710245219499 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8146010710245219499 5.8146010710245219499 y final -7.8590376232448040383 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8146010710245219499 5.8146010710245219499 y final -7.8590376232448040383 7.8590376232448040383 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8146010710245219499 5.8146010710245219499 y final -7.8590376232448040383 7.8590376232448040383 z final -5.6818177884887353102 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8146010710245219499 5.8146010710245219499 y final -7.8590376232448040383 7.8590376232448040383 z final -5.6818177884887353102 5.6818177884887353102 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8146010710245219499 5.8146010710245219499 y final -7.8590376232448040383 7.8590376232448040383 z final -5.6818177884887353102 5.6818177884887353102 xy final 0.074201833869354305584 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8146010710245219499 5.8146010710245219499 y final -7.8590376232448040383 7.8590376232448040383 z final -5.6818177884887353102 5.6818177884887353102 xy final 0.074201833869354305584 xz final 0.72916570433884830837 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8146010710245219499 5.8146010710245219499 y final -7.8590376232448040383 7.8590376232448040383 z final -5.6818177884887353102 5.6818177884887353102 xy final 0.074201833869354305584 xz final 0.72916570433884830837 yz final -0.15150253732088372893 remap Changing box ... triclinic box = (-5.8146011 -7.8570783 -5.6804012) to (5.8146011 7.8570783 5.6804012) with tilt (0.074183334 0.72898391 -0.15146477) triclinic box = (-5.8146011 -7.8590376 -5.6804012) to (5.8146011 7.8590376 5.6804012) with tilt (0.074183334 0.72898391 -0.15146477) triclinic box = (-5.8146011 -7.8590376 -5.6818178) to (5.8146011 7.8590376 5.6818178) with tilt (0.074183334 0.72898391 -0.15146477) triclinic box = (-5.8146011 -7.8590376 -5.6818178) to (5.8146011 7.8590376 5.6818178) with tilt (0.074201834 0.72898391 -0.15146477) triclinic box = (-5.8146011 -7.8590376 -5.6818178) to (5.8146011 7.8590376 5.6818178) with tilt (0.074201834 0.7291657 -0.15146477) triclinic box = (-5.8146011 -7.8590376 -5.6818178) to (5.8146011 7.8590376 5.6818178) with tilt (0.074201834 0.7291657 -0.15150254) 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) = 0.28849268 grid = 15 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.000273544 estimated relative force accuracy = 8.2376962e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16038 5400 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.37 | 10.37 | 10.37 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 774 0.12429201 -1.8375362 -38180.832 -35006.286 -22315.282 -610.39765 5408.1546 1388.0636 -42.374592 -37681.551 -34548.518 -22023.471 -602.41564 5337.4336 1369.9123 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5988 ave 5988 max 5988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101952 ave 101952 max 101952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101952 Ave neighs/atom = 531 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8160507347171224168 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8160507347171224168 5.8160507347171224168 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8160507347171224168 5.8160507347171224168 y final -7.8609969943799926639 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8160507347171224168 5.8160507347171224168 y final -7.8609969943799926639 7.8609969943799926639 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8160507347171224168 5.8160507347171224168 y final -7.8609969943799926639 7.8609969943799926639 z final -5.683234347398854247 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8160507347171224168 5.8160507347171224168 y final -7.8609969943799926639 7.8609969943799926639 z final -5.683234347398854247 5.683234347398854247 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8160507347171224168 5.8160507347171224168 y final -7.8609969943799926639 7.8609969943799926639 z final -5.683234347398854247 5.683234347398854247 xy final 0.074220333453963949211 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8160507347171224168 5.8160507347171224168 y final -7.8609969943799926639 7.8609969943799926639 z final -5.683234347398854247 5.683234347398854247 xy final 0.074220333453963949211 xz final 0.72934749583830948971 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8160507347171224168 5.8160507347171224168 y final -7.8609969943799926639 7.8609969943799926639 z final -5.683234347398854247 5.683234347398854247 xy final 0.074220333453963949211 xz final 0.72934749583830948971 yz final -0.15154030908286847401 remap Changing box ... triclinic box = (-5.8160507 -7.8590376 -5.6818178) to (5.8160507 7.8590376 5.6818178) with tilt (0.074201834 0.7291657 -0.15150254) triclinic box = (-5.8160507 -7.860997 -5.6818178) to (5.8160507 7.860997 5.6818178) with tilt (0.074201834 0.7291657 -0.15150254) triclinic box = (-5.8160507 -7.860997 -5.6832343) to (5.8160507 7.860997 5.6832343) with tilt (0.074201834 0.7291657 -0.15150254) triclinic box = (-5.8160507 -7.860997 -5.6832343) to (5.8160507 7.860997 5.6832343) with tilt (0.074220333 0.7291657 -0.15150254) triclinic box = (-5.8160507 -7.860997 -5.6832343) to (5.8160507 7.860997 5.6832343) with tilt (0.074220333 0.7293475 -0.15150254) triclinic box = (-5.8160507 -7.860997 -5.6832343) to (5.8160507 7.860997 5.6832343) with tilt (0.074220333 0.7293475 -0.15154031) 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) = 0.29011108 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023851176 estimated relative force accuracy = 7.182711e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.13552398 -1.8373728 -38953.09 -35787.67 -22894.907 -611.83305 5336.4074 1392.4898 -42.370823 -38443.711 -35319.685 -22595.517 -603.83227 5266.6246 1374.2806 Loop time of 4.71e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5988 ave 5988 max 5988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101860 ave 101860 max 101860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101860 Ave neighs/atom = 530.52083 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8175003984097246601 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8175003984097246601 5.8175003984097246601 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8175003984097246601 5.8175003984097246601 y final -7.8629563655151830659 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8175003984097246601 5.8175003984097246601 y final -7.8629563655151830659 7.8629563655151830659 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8175003984097246601 5.8175003984097246601 y final -7.8629563655151830659 7.8629563655151830659 z final -5.6846509063089740721 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8175003984097246601 5.8175003984097246601 y final -7.8629563655151830659 7.8629563655151830659 z final -5.6846509063089740721 5.6846509063089740721 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8175003984097246601 5.8175003984097246601 y final -7.8629563655151830659 7.8629563655151830659 z final -5.6846509063089740721 5.6846509063089740721 xy final 0.074238833038573620593 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8175003984097246601 5.8175003984097246601 y final -7.8629563655151830659 7.8629563655151830659 z final -5.6846509063089740721 5.6846509063089740721 xy final 0.074238833038573620593 xz final 0.72952928733777067105 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8175003984097246601 5.8175003984097246601 y final -7.8629563655151830659 7.8629563655151830659 z final -5.6846509063089740721 5.6846509063089740721 xy final 0.074238833038573620593 xz final 0.72952928733777067105 yz final -0.15157808084485324684 remap Changing box ... triclinic box = (-5.8175004 -7.860997 -5.6832343) to (5.8175004 7.860997 5.6832343) with tilt (0.074220333 0.7293475 -0.15154031) triclinic box = (-5.8175004 -7.8629564 -5.6832343) to (5.8175004 7.8629564 5.6832343) with tilt (0.074220333 0.7293475 -0.15154031) triclinic box = (-5.8175004 -7.8629564 -5.6846509) to (5.8175004 7.8629564 5.6846509) with tilt (0.074220333 0.7293475 -0.15154031) triclinic box = (-5.8175004 -7.8629564 -5.6846509) to (5.8175004 7.8629564 5.6846509) with tilt (0.074238833 0.7293475 -0.15154031) triclinic box = (-5.8175004 -7.8629564 -5.6846509) to (5.8175004 7.8629564 5.6846509) with tilt (0.074238833 0.72952929 -0.15154031) triclinic box = (-5.8175004 -7.8629564 -5.6846509) to (5.8175004 7.8629564 5.6846509) with tilt (0.074238833 0.72952929 -0.15157808) 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) = 0.29009839 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023867768 estimated relative force accuracy = 7.1877074e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.14675656 -1.8372055 -39722.964 -36567.088 -23472.815 -613.44773 5265.0623 1396.8311 -42.366966 -39203.517 -36088.91 -23165.867 -605.42583 5196.2124 1378.5651 Loop time of 4.71e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5988 ave 5988 max 5988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101788 ave 101788 max 101788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101788 Ave neighs/atom = 530.14583 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8189500621023260152 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8189500621023260152 5.8189500621023260152 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8189500621023260152 5.8189500621023260152 y final -7.8649157366503725797 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8189500621023260152 5.8189500621023260152 y final -7.8649157366503725797 7.8649157366503725797 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8189500621023260152 5.8189500621023260152 y final -7.8649157366503725797 7.8649157366503725797 z final -5.6860674652190938971 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8189500621023260152 5.8189500621023260152 y final -7.8649157366503725797 7.8649157366503725797 z final -5.6860674652190938971 5.6860674652190938971 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8189500621023260152 5.8189500621023260152 y final -7.8649157366503725797 7.8649157366503725797 z final -5.6860674652190938971 5.6860674652190938971 xy final 0.074257332623183291975 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8189500621023260152 5.8189500621023260152 y final -7.8649157366503725797 7.8649157366503725797 z final -5.6860674652190938971 5.6860674652190938971 xy final 0.074257332623183291975 xz final 0.72971107883723196341 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8189500621023260152 5.8189500621023260152 y final -7.8649157366503725797 7.8649157366503725797 z final -5.6860674652190938971 5.6860674652190938971 xy final 0.074257332623183291975 xz final 0.72971107883723196341 yz final -0.15161585260683801968 remap Changing box ... triclinic box = (-5.8189501 -7.8629564 -5.6846509) to (5.8189501 7.8629564 5.6846509) with tilt (0.074238833 0.72952929 -0.15157808) triclinic box = (-5.8189501 -7.8649157 -5.6846509) to (5.8189501 7.8649157 5.6846509) with tilt (0.074238833 0.72952929 -0.15157808) triclinic box = (-5.8189501 -7.8649157 -5.6860675) to (5.8189501 7.8649157 5.6860675) with tilt (0.074238833 0.72952929 -0.15157808) triclinic box = (-5.8189501 -7.8649157 -5.6860675) to (5.8189501 7.8649157 5.6860675) with tilt (0.074257333 0.72952929 -0.15157808) triclinic box = (-5.8189501 -7.8649157 -5.6860675) to (5.8189501 7.8649157 5.6860675) with tilt (0.074257333 0.72971108 -0.15157808) triclinic box = (-5.8189501 -7.8649157 -5.6860675) to (5.8189501 7.8649157 5.6860675) with tilt (0.074257333 0.72971108 -0.15161585) 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) = 0.28845372 grid = 15 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00027412464 estimated relative force accuracy = 8.2551822e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16038 5400 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.37 | 10.37 | 10.37 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 774 0.15798962 -1.8370342 -40490.897 -37344.182 -24048.951 -615.27784 5193.8542 1401.2734 -42.363016 -39961.408 -36855.842 -23734.469 -607.23201 5125.9355 1382.9493 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5988 ave 5988 max 5988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101744 ave 101744 max 101744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101744 Ave neighs/atom = 529.91667 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8203997257949273703 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8203997257949273703 5.8203997257949273703 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8203997257949273703 5.8203997257949273703 y final -7.8668751077855612053 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8203997257949273703 5.8203997257949273703 y final -7.8668751077855612053 7.8668751077855612053 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8203997257949273703 5.8203997257949273703 y final -7.8668751077855612053 7.8668751077855612053 z final -5.687484024129212834 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8203997257949273703 5.8203997257949273703 y final -7.8668751077855612053 7.8668751077855612053 z final -5.687484024129212834 5.687484024129212834 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8203997257949273703 5.8203997257949273703 y final -7.8668751077855612053 7.8668751077855612053 z final -5.687484024129212834 5.687484024129212834 xy final 0.074275832207792935602 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8203997257949273703 5.8203997257949273703 y final -7.8668751077855612053 7.8668751077855612053 z final -5.687484024129212834 5.687484024129212834 xy final 0.074275832207792935602 xz final 0.72989287033669303373 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8203997257949273703 5.8203997257949273703 y final -7.8668751077855612053 7.8668751077855612053 z final -5.687484024129212834 5.687484024129212834 xy final 0.074275832207792935602 xz final 0.72989287033669303373 yz final -0.15165362436882276476 remap Changing box ... triclinic box = (-5.8203997 -7.8649157 -5.6860675) to (5.8203997 7.8649157 5.6860675) with tilt (0.074257333 0.72971108 -0.15161585) triclinic box = (-5.8203997 -7.8668751 -5.6860675) to (5.8203997 7.8668751 5.6860675) with tilt (0.074257333 0.72971108 -0.15161585) triclinic box = (-5.8203997 -7.8668751 -5.687484) to (5.8203997 7.8668751 5.687484) with tilt (0.074257333 0.72971108 -0.15161585) triclinic box = (-5.8203997 -7.8668751 -5.687484) to (5.8203997 7.8668751 5.687484) with tilt (0.074275832 0.72971108 -0.15161585) triclinic box = (-5.8203997 -7.8668751 -5.687484) to (5.8203997 7.8668751 5.687484) with tilt (0.074275832 0.72989287 -0.15161585) triclinic box = (-5.8203997 -7.8668751 -5.687484) to (5.8203997 7.8668751 5.687484) with tilt (0.074275832 0.72989287 -0.15165362) 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) = 0.29007302 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023900979 estimated relative force accuracy = 7.1977088e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.16922322 -1.836861 -41257.945 -38120.312 -24623.49 -616.98509 5122.0798 1405.4862 -42.359022 -40718.426 -37621.823 -24301.495 -608.91694 5055.0997 1387.1071 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5988 ave 5988 max 5988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101688 ave 101688 max 101688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101688 Ave neighs/atom = 529.625 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8218493894875287253 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8218493894875287253 5.8218493894875287253 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8218493894875287253 5.8218493894875287253 y final -7.8688344789207516072 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8218493894875287253 5.8218493894875287253 y final -7.8688344789207516072 7.8688344789207516072 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8218493894875287253 5.8218493894875287253 y final -7.8688344789207516072 7.8688344789207516072 z final -5.688900583039332659 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8218493894875287253 5.8218493894875287253 y final -7.8688344789207516072 7.8688344789207516072 z final -5.688900583039332659 5.688900583039332659 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8218493894875287253 5.8218493894875287253 y final -7.8688344789207516072 7.8688344789207516072 z final -5.688900583039332659 5.688900583039332659 xy final 0.074294331792402606984 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8218493894875287253 5.8218493894875287253 y final -7.8688344789207516072 7.8688344789207516072 z final -5.688900583039332659 5.688900583039332659 xy final 0.074294331792402606984 xz final 0.73007466183615432609 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8218493894875287253 5.8218493894875287253 y final -7.8688344789207516072 7.8688344789207516072 z final -5.688900583039332659 5.688900583039332659 xy final 0.074294331792402606984 xz final 0.73007466183615432609 yz final -0.15169139613080753759 remap Changing box ... triclinic box = (-5.8218494 -7.8668751 -5.687484) to (5.8218494 7.8668751 5.687484) with tilt (0.074275832 0.72989287 -0.15165362) triclinic box = (-5.8218494 -7.8688345 -5.687484) to (5.8218494 7.8688345 5.687484) with tilt (0.074275832 0.72989287 -0.15165362) triclinic box = (-5.8218494 -7.8688345 -5.6889006) to (5.8218494 7.8688345 5.6889006) with tilt (0.074275832 0.72989287 -0.15165362) triclinic box = (-5.8218494 -7.8688345 -5.6889006) to (5.8218494 7.8688345 5.6889006) with tilt (0.074294332 0.72989287 -0.15165362) triclinic box = (-5.8218494 -7.8688345 -5.6889006) to (5.8218494 7.8688345 5.6889006) with tilt (0.074294332 0.73007466 -0.15165362) triclinic box = (-5.8218494 -7.8688345 -5.6889006) to (5.8218494 7.8688345 5.6889006) with tilt (0.074294332 0.73007466 -0.1516914) 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) = 0.29006034 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023917598 estimated relative force accuracy = 7.2027137e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.18045738 -1.8366819 -42021.988 -38893.69 -25196.334 -619.26983 5050.7467 1409.7253 -42.354891 -41472.478 -38385.088 -24866.848 -611.1718 4984.6994 1391.2907 Loop time of 4.71e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5988 ave 5988 max 5988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101592 ave 101592 max 101592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101592 Ave neighs/atom = 529.125 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8232990531801309686 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8232990531801309686 5.8232990531801309686 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8232990531801309686 5.8232990531801309686 y final -7.870793850055941121 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8232990531801309686 5.8232990531801309686 y final -7.870793850055941121 7.870793850055941121 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8232990531801309686 5.8232990531801309686 y final -7.870793850055941121 7.870793850055941121 z final -5.6903171419494524841 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8232990531801309686 5.8232990531801309686 y final -7.870793850055941121 7.870793850055941121 z final -5.6903171419494524841 5.6903171419494524841 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8232990531801309686 5.8232990531801309686 y final -7.870793850055941121 7.870793850055941121 z final -5.6903171419494524841 5.6903171419494524841 xy final 0.074312831377012278367 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8232990531801309686 5.8232990531801309686 y final -7.870793850055941121 7.870793850055941121 z final -5.6903171419494524841 5.6903171419494524841 xy final 0.074312831377012278367 xz final 0.73025645333561550743 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8232990531801309686 5.8232990531801309686 y final -7.870793850055941121 7.870793850055941121 z final -5.6903171419494524841 5.6903171419494524841 xy final 0.074312831377012278367 xz final 0.73025645333561550743 yz final -0.15172916789279231042 remap Changing box ... triclinic box = (-5.8232991 -7.8688345 -5.6889006) to (5.8232991 7.8688345 5.6889006) with tilt (0.074294332 0.73007466 -0.1516914) triclinic box = (-5.8232991 -7.8707939 -5.6889006) to (5.8232991 7.8707939 5.6889006) with tilt (0.074294332 0.73007466 -0.1516914) triclinic box = (-5.8232991 -7.8707939 -5.6903171) to (5.8232991 7.8707939 5.6903171) with tilt (0.074294332 0.73007466 -0.1516914) triclinic box = (-5.8232991 -7.8707939 -5.6903171) to (5.8232991 7.8707939 5.6903171) with tilt (0.074312831 0.73007466 -0.1516914) triclinic box = (-5.8232991 -7.8707939 -5.6903171) to (5.8232991 7.8707939 5.6903171) with tilt (0.074312831 0.73025645 -0.1516914) triclinic box = (-5.8232991 -7.8707939 -5.6903171) to (5.8232991 7.8707939 5.6903171) with tilt (0.074312831 0.73025645 -0.15172917) 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) = 0.29004766 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023934227 estimated relative force accuracy = 7.2077215e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.19169235 -1.8365011 -42784.767 -39666.025 -25767.714 -620.97202 4979.5651 1413.9002 -42.350722 -42225.282 -39147.323 -25430.756 -612.85174 4914.4487 1395.411 Loop time of 4.5e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5988 ave 5988 max 5988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101434 ave 101434 max 101434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101434 Ave neighs/atom = 528.30208 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8247487168727314355 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8247487168727314355 5.8247487168727314355 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8247487168727314355 5.8247487168727314355 y final -7.8727532211911297466 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8247487168727314355 5.8247487168727314355 y final -7.8727532211911297466 7.8727532211911297466 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8247487168727314355 5.8247487168727314355 y final -7.8727532211911297466 7.8727532211911297466 z final -5.6917337008595705328 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8247487168727314355 5.8247487168727314355 y final -7.8727532211911297466 7.8727532211911297466 z final -5.6917337008595705328 5.6917337008595705328 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8247487168727314355 5.8247487168727314355 y final -7.8727532211911297466 7.8727532211911297466 z final -5.6917337008595705328 5.6917337008595705328 xy final 0.074331330961621935871 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8247487168727314355 5.8247487168727314355 y final -7.8727532211911297466 7.8727532211911297466 z final -5.6917337008595705328 5.6917337008595705328 xy final 0.074331330961621935871 xz final 0.73043824483507668877 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8247487168727314355 5.8247487168727314355 y final -7.8727532211911297466 7.8727532211911297466 z final -5.6917337008595705328 5.6917337008595705328 xy final 0.074331330961621935871 xz final 0.73043824483507668877 yz final -0.1517669396547770555 remap Changing box ... triclinic box = (-5.8247487 -7.8707939 -5.6903171) to (5.8247487 7.8707939 5.6903171) with tilt (0.074312831 0.73025645 -0.15172917) triclinic box = (-5.8247487 -7.8727532 -5.6903171) to (5.8247487 7.8727532 5.6903171) with tilt (0.074312831 0.73025645 -0.15172917) triclinic box = (-5.8247487 -7.8727532 -5.6917337) to (5.8247487 7.8727532 5.6917337) with tilt (0.074312831 0.73025645 -0.15172917) triclinic box = (-5.8247487 -7.8727532 -5.6917337) to (5.8247487 7.8727532 5.6917337) with tilt (0.074331331 0.73025645 -0.15172917) triclinic box = (-5.8247487 -7.8727532 -5.6917337) to (5.8247487 7.8727532 5.6917337) with tilt (0.074331331 0.73043824 -0.15172917) triclinic box = (-5.8247487 -7.8727532 -5.6917337) to (5.8247487 7.8727532 5.6917337) with tilt (0.074331331 0.73043824 -0.15176694) 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) = 0.29003498 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023950866 estimated relative force accuracy = 7.2127321e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.20292764 -1.8363164 -43545.62 -40436.616 -26337.319 -622.66334 4908.4388 1418.0695 -42.346462 -42976.186 -39907.837 -25992.912 -614.52094 4844.2524 1399.5258 Loop time of 4.81e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5988 ave 5988 max 5988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101344 ave 101344 max 101344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101344 Ave neighs/atom = 527.83333 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8261983805653336788 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8261983805653336788 5.8261983805653336788 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8261983805653336788 5.8261983805653336788 y final -7.8747125923263192604 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8261983805653336788 5.8261983805653336788 y final -7.8747125923263192604 7.8747125923263192604 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8261983805653336788 5.8261983805653336788 y final -7.8747125923263192604 7.8747125923263192604 z final -5.6931502597696903578 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8261983805653336788 5.8261983805653336788 y final -7.8747125923263192604 7.8747125923263192604 z final -5.6931502597696903578 5.6931502597696903578 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8261983805653336788 5.8261983805653336788 y final -7.8747125923263192604 7.8747125923263192604 z final -5.6931502597696903578 5.6931502597696903578 xy final 0.074349830546231593376 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8261983805653336788 5.8261983805653336788 y final -7.8747125923263192604 7.8747125923263192604 z final -5.6931502597696903578 5.6931502597696903578 xy final 0.074349830546231593376 xz final 0.7306200363345378701 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8261983805653336788 5.8261983805653336788 y final -7.8747125923263192604 7.8747125923263192604 z final -5.6931502597696903578 5.6931502597696903578 xy final 0.074349830546231593376 xz final 0.7306200363345378701 yz final -0.15180471141676182834 remap Changing box ... triclinic box = (-5.8261984 -7.8727532 -5.6917337) to (5.8261984 7.8727532 5.6917337) with tilt (0.074331331 0.73043824 -0.15176694) triclinic box = (-5.8261984 -7.8747126 -5.6917337) to (5.8261984 7.8747126 5.6917337) with tilt (0.074331331 0.73043824 -0.15176694) triclinic box = (-5.8261984 -7.8747126 -5.6931503) to (5.8261984 7.8747126 5.6931503) with tilt (0.074331331 0.73043824 -0.15176694) triclinic box = (-5.8261984 -7.8747126 -5.6931503) to (5.8261984 7.8747126 5.6931503) with tilt (0.074349831 0.73043824 -0.15176694) triclinic box = (-5.8261984 -7.8747126 -5.6931503) to (5.8261984 7.8747126 5.6931503) with tilt (0.074349831 0.73062004 -0.15176694) triclinic box = (-5.8261984 -7.8747126 -5.6931503) to (5.8261984 7.8747126 5.6931503) with tilt (0.074349831 0.73062004 -0.15180471) 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) = 0.2900223 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023967513 estimated relative force accuracy = 7.2177455e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.21416353 -1.8361274 -44304.547 -41205.383 -26905.1 -624.39867 4837.4017 1422.2081 -42.342103 -43725.188 -40666.552 -26553.269 -616.23357 4774.1442 1403.6103 Loop time of 4.5e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5988 ave 5988 max 5988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101224 ave 101224 max 101224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101224 Ave neighs/atom = 527.20833 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8276480442579341457 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8276480442579341457 5.8276480442579341457 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8276480442579341457 5.8276480442579341457 y final -7.876671963461507886 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8276480442579341457 5.8276480442579341457 y final -7.876671963461507886 7.876671963461507886 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8276480442579341457 5.8276480442579341457 y final -7.876671963461507886 7.876671963461507886 z final -5.6945668186798092947 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8276480442579341457 5.8276480442579341457 y final -7.876671963461507886 7.876671963461507886 z final -5.6945668186798092947 5.6945668186798092947 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8276480442579341457 5.8276480442579341457 y final -7.876671963461507886 7.876671963461507886 z final -5.6945668186798092947 5.6945668186798092947 xy final 0.07436833013084125088 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8276480442579341457 5.8276480442579341457 y final -7.876671963461507886 7.876671963461507886 z final -5.6945668186798092947 5.6945668186798092947 xy final 0.07436833013084125088 xz final 0.73080182783399905144 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.8276480442579341457 5.8276480442579341457 y final -7.876671963461507886 7.876671963461507886 z final -5.6945668186798092947 5.6945668186798092947 xy final 0.07436833013084125088 xz final 0.73080182783399905144 yz final -0.15184248317874657341 remap Changing box ... triclinic box = (-5.827648 -7.8747126 -5.6931503) to (5.827648 7.8747126 5.6931503) with tilt (0.074349831 0.73062004 -0.15180471) triclinic box = (-5.827648 -7.876672 -5.6931503) to (5.827648 7.876672 5.6931503) with tilt (0.074349831 0.73062004 -0.15180471) triclinic box = (-5.827648 -7.876672 -5.6945668) to (5.827648 7.876672 5.6945668) with tilt (0.074349831 0.73062004 -0.15180471) triclinic box = (-5.827648 -7.876672 -5.6945668) to (5.827648 7.876672 5.6945668) with tilt (0.07436833 0.73062004 -0.15180471) triclinic box = (-5.827648 -7.876672 -5.6945668) to (5.827648 7.876672 5.6945668) with tilt (0.07436833 0.73080183 -0.15180471) triclinic box = (-5.827648 -7.876672 -5.6945668) to (5.827648 7.876672 5.6945668) with tilt (0.07436833 0.73080183 -0.15184248) 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) = 0.29000962 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002398417 estimated relative force accuracy = 7.2227617e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.22540036 -1.8359344 -45060.964 -41972.269 -27471.243 -626.51391 4766.4492 1426.3136 -42.337654 -44471.714 -41423.409 -27112.009 -618.32116 4704.1196 1407.6621 Loop time of 4.81e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5988 ave 5988 max 5988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101116 ave 101116 max 101116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101116 Ave neighs/atom = 526.64583 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(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 8751.8218192175518197 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 -5.7696614965538755015 $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.7696614965538755015 5.7696614965538755015 y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.7696614965538755015 5.7696614965538755015 y final -7.7982971180539317757 $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.7696614965538755015 5.7696614965538755015 y final -7.7982971180539317757 7.7982971180539317757 z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.7696614965538755015 5.7696614965538755015 y final -7.7982971180539317757 7.7982971180539317757 z final -5.6379044622750358329 $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.7696614965538755015 5.7696614965538755015 y final -7.7982971180539317757 7.7982971180539317757 z final -5.6379044622750358329 5.6379044622750358329 xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.7696614965538755015 5.7696614965538755015 y final -7.7982971180539317757 7.7982971180539317757 z final -5.6379044622750358329 5.6379044622750358329 xy final 0.073628346746454770289 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.7696614965538755015 5.7696614965538755015 y final -7.7982971180539317757 7.7982971180539317757 z final -5.6379044622750358329 5.6379044622750358329 xy final 0.073628346746454770289 xz final 0.72353016785555135382 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.7696614965538755015 5.7696614965538755015 y final -7.7982971180539317757 7.7982971180539317757 z final -5.6379044622750358329 5.6379044622750358329 xy final 0.073628346746454770289 xz final 0.72353016785555135382 yz final -0.1503316126993560764 remap Changing box ... triclinic box = (-5.7696615 -7.876672 -5.6945668) to (5.7696615 7.876672 5.6945668) with tilt (0.07436833 0.73080183 -0.15184248) triclinic box = (-5.7696615 -7.7982971 -5.6945668) to (5.7696615 7.7982971 5.6945668) with tilt (0.07436833 0.73080183 -0.15184248) triclinic box = (-5.7696615 -7.7982971 -5.6379045) to (5.7696615 7.7982971 5.6379045) with tilt (0.07436833 0.73080183 -0.15184248) triclinic box = (-5.7696615 -7.7982971 -5.6379045) to (5.7696615 7.7982971 5.6379045) with tilt (0.073628347 0.73080183 -0.15184248) triclinic box = (-5.7696615 -7.7982971 -5.6379045) to (5.7696615 7.7982971 5.6379045) with tilt (0.073628347 0.72353017 -0.15184248) triclinic box = (-5.7696615 -7.7982971 -5.6379045) to (5.7696615 7.7982971 5.6379045) with tilt (0.073628347 0.72353017 -0.15033161) # 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) = 0.29051766 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023325193 estimated relative force accuracy = 7.0243125e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 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) Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0 -1.8407633 -13251.736 -9877.4758 -3474.1388 -558.24621 7657.2382 1253.2864 -42.44901 -13078.446 -9748.3107 -3428.7085 -550.94618 7557.1065 1236.8975 900 0 -1.8414725 73.555813 2.0797718 1.1946355 -0.13473432 0.36473865 -0.079346007 -42.465365 72.593943 2.0525752 1.1790136 -0.13297243 0.35996906 -0.07830842 Loop time of 0.571274 on 1 procs for 126 steps with 192 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -42.4490098403411 -42.4653650245248 -42.4653650245248 Force two-norm initial, final = 547.86413 0.0064582969 Force max component initial, final = 389.20512 0.005009762 Final line search alpha, max atom move = 0.010030217 5.0249002e-05 Iterations, force evaluations = 126 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29344 | 0.29344 | 0.29344 | 0.0 | 51.37 Bond | 0.0013428 | 0.0013428 | 0.0013428 | 0.0 | 0.24 Kspace | 0.0919 | 0.0919 | 0.0919 | 0.0 | 16.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028646 | 0.0028646 | 0.0028646 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00010296 | 0.00010296 | 0.00010296 | 0.0 | 0.02 Other | | 0.1816 | | | 31.79 Nlocal: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5988 ave 5988 max 5988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 104304 ave 104304 max 104304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104304 Ave neighs/atom = 543.25 Ave special neighs/atom = 2.6666667 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) = 0.29060433 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023257677 estimated relative force accuracy = 7.0039805e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 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) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 900 0.37916462 -1.8414725 -0.19209614 -0.087836619 -0.077918429 -0.044422723 0.049456894 -0.052704593 -42.465365 -0.18958415 -0.086688003 -0.076899511 -0.043841819 0.04881016 -0.052015389 963 0.00094377535 -1.8425768 -15273.751 -15965.802 -3645.6189 -400.86335 922.02471 1161.4939 -42.490831 -15074.02 -15757.021 -3597.9461 -395.62137 909.96764 1146.3054 Loop time of 0.191799 on 1 procs for 63 steps with 192 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -42.4653652504638 -42.4908301220266 -42.4908311393362 Force two-norm initial, final = 106.72258 0.19734114 Force max component initial, final = 8.7437439 0.021763977 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 63 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14464 | 0.14464 | 0.14464 | 0.0 | 75.41 Bond | 0.00058949 | 0.00058949 | 0.00058949 | 0.0 | 0.31 Kspace | 0.04476 | 0.04476 | 0.04476 | 0.0 | 23.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014184 | 0.0014184 | 0.0014184 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003906 | | | 0.20 Nlocal: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6006 ave 6006 max 6006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105156 ave 105156 max 105156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105156 Ave neighs/atom = 547.6875 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "(${fmax_eVperA}<${ftol}) && ($(abs(v_pxx_bar))<${stol}) && ($(abs(v_pyy_bar))<${stol}) && ($(abs(v_pzz_bar))<${stol}) && ($(abs(v_pxy_bar))<${stol}) && ($(abs(v_pxz_bar))<${stol}) && ($(abs(v_pyz_bar))<${stol})" then "jump SELF break" next num jump SELF minloop print "===========================" =========================== print "Minimization iteration: ${num} " Minimization iteration: 3 print "===========================" =========================== # Perform an isotropic energy scan variable xlo_orig string $(xlo) variable xlo_orig string -5.7359433368638610418 variable xhi_orig string $(xhi) variable xhi_orig string 5.7359433368638610418 variable ylo_orig string $(ylo) variable ylo_orig string -7.7716981451271802683 variable yhi_orig string $(yhi) variable yhi_orig string 7.7716981451271802683 variable zlo_orig string $(zlo) variable zlo_orig string -5.641036249590825058 variable zhi_orig string $(zhi) variable zhi_orig string 5.641036249590825058 variable xy_orig string $(xy) variable xy_orig string 0.061058667910121829092 variable xz_orig string $(xz) variable xz_orig string 0.85952970268968609258 variable yz_orig string $(yz) variable yz_orig string -0.13115638718855046618 variable minpress string 1e99 variable currscale equal 1+v_scalestep*(v_stepnum) variable stepnum loop -20 20 variable scalestep string 2.5e-4 label startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7072636201795416966 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7072636201795416966 5.7072636201795416966 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7072636201795416966 5.7072636201795416966 y final -7.7328396544015447489 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7072636201795416966 5.7072636201795416966 y final -7.7328396544015447489 7.7328396544015447489 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7072636201795416966 5.7072636201795416966 y final -7.7328396544015447489 7.7328396544015447489 z final -5.6128310683428708217 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7072636201795416966 5.7072636201795416966 y final -7.7328396544015447489 7.7328396544015447489 z final -5.6128310683428708217 5.6128310683428708217 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7072636201795416966 5.7072636201795416966 y final -7.7328396544015447489 7.7328396544015447489 z final -5.6128310683428708217 5.6128310683428708217 xy final 0.060753374570571221092 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7072636201795416966 5.7072636201795416966 y final -7.7328396544015447489 7.7328396544015447489 z final -5.6128310683428708217 5.6128310683428708217 xy final 0.060753374570571221092 xz final 0.85523205417623771041 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7072636201795416966 5.7072636201795416966 y final -7.7328396544015447489 7.7328396544015447489 z final -5.6128310683428708217 5.6128310683428708217 xy final 0.060753374570571221092 xz final 0.85523205417623771041 yz final -0.13050060525260770428 remap Changing box ... triclinic box = (-5.7072636 -7.7716981 -5.6410362) to (5.7072636 7.7716981 5.6410362) with tilt (0.061058668 0.8595297 -0.13115639) triclinic box = (-5.7072636 -7.7328397 -5.6410362) to (5.7072636 7.7328397 5.6410362) with tilt (0.061058668 0.8595297 -0.13115639) triclinic box = (-5.7072636 -7.7328397 -5.6128311) to (5.7072636 7.7328397 5.6128311) with tilt (0.061058668 0.8595297 -0.13115639) triclinic box = (-5.7072636 -7.7328397 -5.6128311) to (5.7072636 7.7328397 5.6128311) with tilt (0.060753375 0.8595297 -0.13115639) triclinic box = (-5.7072636 -7.7328397 -5.6128311) to (5.7072636 7.7328397 5.6128311) with tilt (0.060753375 0.85523205 -0.13115639) triclinic box = (-5.7072636 -7.7328397 -5.6128311) to (5.7072636 7.7328397 5.6128311) with tilt (0.060753375 0.85523205 -0.13050061) 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) = 0.29085743 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022936784 estimated relative force accuracy = 6.9073444e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 963 0.2231365 -1.8429559 2319.6711 1715.0418 9950.1548 -357.98639 2247.3524 1069.9722 -42.499572 2289.3374 1692.6147 9820.0393 -353.3051 2217.9643 1055.9804 Loop time of 4.81e-07 on 1 procs for 0 steps with 192 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 | | 4.81e-07 | | |100.00 Nlocal: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106536 ave 106536 max 106536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106536 Ave neighs/atom = 554.875 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4600.6638092041266646 variable argminscale string $(v_currscale) variable argminscale string 0.99499999999999999556 variable argminstep string $(v_stepnum) variable argminstep string -20 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7086976060137573086 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7086976060137573086 5.7086976060137573086 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7086976060137573086 5.7086976060137573086 y final -7.7347825789378257255 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7086976060137573086 5.7086976060137573086 y final -7.7347825789378257255 7.7347825789378257255 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7086976060137573086 5.7086976060137573086 y final -7.7347825789378257255 7.7347825789378257255 z final -5.614241327405268045 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7086976060137573086 5.7086976060137573086 y final -7.7347825789378257255 7.7347825789378257255 z final -5.614241327405268045 5.614241327405268045 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7086976060137573086 5.7086976060137573086 y final -7.7347825789378257255 7.7347825789378257255 z final -5.614241327405268045 5.614241327405268045 xy final 0.060768639237548750798 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7086976060137573086 5.7086976060137573086 y final -7.7347825789378257255 7.7347825789378257255 z final -5.614241327405268045 5.614241327405268045 xy final 0.060768639237548750798 xz final 0.85544693660191006845 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7086976060137573086 5.7086976060137573086 y final -7.7347825789378257255 7.7347825789378257255 z final -5.614241327405268045 5.614241327405268045 xy final 0.060768639237548750798 xz final 0.85544693660191006845 yz final -0.13053339434940483543 remap Changing box ... triclinic box = (-5.7086976 -7.7328397 -5.6128311) to (5.7086976 7.7328397 5.6128311) with tilt (0.060753375 0.85523205 -0.13050061) triclinic box = (-5.7086976 -7.7347826 -5.6128311) to (5.7086976 7.7347826 5.6128311) with tilt (0.060753375 0.85523205 -0.13050061) triclinic box = (-5.7086976 -7.7347826 -5.6142413) to (5.7086976 7.7347826 5.6142413) with tilt (0.060753375 0.85523205 -0.13050061) triclinic box = (-5.7086976 -7.7347826 -5.6142413) to (5.7086976 7.7347826 5.6142413) with tilt (0.060768639 0.85523205 -0.13050061) triclinic box = (-5.7086976 -7.7347826 -5.6142413) to (5.7086976 7.7347826 5.6142413) with tilt (0.060768639 0.85544694 -0.13050061) triclinic box = (-5.7086976 -7.7347826 -5.6142413) to (5.7086976 7.7347826 5.6142413) with tilt (0.060768639 0.85544694 -0.13053339) 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) = 0.29084477 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022952741 estimated relative force accuracy = 6.9121499e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 963 0.21201215 -1.8429728 1419.1786 810.33548 9250.8151 -359.64716 2181.8518 1074.5518 -42.499964 1400.6203 799.73894 9129.8446 -354.94415 2153.3203 1060.5002 Loop time of 4.81e-07 on 1 procs for 0 steps with 192 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 | | 4.81e-07 | | |100.00 Nlocal: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106504 ave 106504 max 106504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106504 Ave neighs/atom = 554.70833 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3776.7346300373451413 variable argminscale string $(v_currscale) variable argminscale string 0.99524999999999996803 variable argminstep string $(v_stepnum) variable argminstep string -19 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7101315918479738087 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7101315918479738087 5.7101315918479738087 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7101315918479738087 5.7101315918479738087 y final -7.7367255034741084785 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7101315918479738087 5.7101315918479738087 y final -7.7367255034741084785 7.7367255034741084785 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7101315918479738087 5.7101315918479738087 y final -7.7367255034741084785 7.7367255034741084785 z final -5.6156515864676670446 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7101315918479738087 5.7101315918479738087 y final -7.7367255034741084785 7.7367255034741084785 z final -5.6156515864676670446 5.6156515864676670446 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7101315918479738087 5.7101315918479738087 y final -7.7367255034741084785 7.7367255034741084785 z final -5.6156515864676670446 5.6156515864676670446 xy final 0.060783903904526287443 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7101315918479738087 5.7101315918479738087 y final -7.7367255034741084785 7.7367255034741084785 z final -5.6156515864676670446 5.6156515864676670446 xy final 0.060783903904526287443 xz final 0.85566181902758253752 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7101315918479738087 5.7101315918479738087 y final -7.7367255034741084785 7.7367255034741084785 z final -5.6156515864676670446 5.6156515864676670446 xy final 0.060783903904526287443 xz final 0.85566181902758253752 yz final -0.13056618344620199434 remap Changing box ... triclinic box = (-5.7101316 -7.7347826 -5.6142413) to (5.7101316 7.7347826 5.6142413) with tilt (0.060768639 0.85544694 -0.13053339) triclinic box = (-5.7101316 -7.7367255 -5.6142413) to (5.7101316 7.7367255 5.6142413) with tilt (0.060768639 0.85544694 -0.13053339) triclinic box = (-5.7101316 -7.7367255 -5.6156516) to (5.7101316 7.7367255 5.6156516) with tilt (0.060768639 0.85544694 -0.13053339) triclinic box = (-5.7101316 -7.7367255 -5.6156516) to (5.7101316 7.7367255 5.6156516) with tilt (0.060783904 0.85544694 -0.13053339) triclinic box = (-5.7101316 -7.7367255 -5.6156516) to (5.7101316 7.7367255 5.6156516) with tilt (0.060783904 0.85566182 -0.13053339) triclinic box = (-5.7101316 -7.7367255 -5.6156516) to (5.7101316 7.7367255 5.6156516) with tilt (0.060783904 0.85566182 -0.13056618) 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) = 0.2908321 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022968708 estimated relative force accuracy = 6.9169581e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 963 0.20088771 -1.8429889 518.97479 -92.611345 8552.6029 -361.93173 2115.3565 1079.1579 -42.500335 512.18829 -91.400291 8440.7628 -357.19884 2087.6946 1065.046 Loop time of 4.41e-07 on 1 procs for 0 steps with 192 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 | | 4.41e-07 | | |100.00 Nlocal: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106408 ave 106408 max 106408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106408 Ave neighs/atom = 554.20833 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2953.8502637079800479 variable argminscale string $(v_currscale) variable argminscale string 0.99550000000000005151 variable argminstep string $(v_stepnum) variable argminstep string -18 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7115655776821894207 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7115655776821894207 5.7115655776821894207 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7115655776821894207 5.7115655776821894207 y final -7.7386684280103903433 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7115655776821894207 5.7115655776821894207 y final -7.7386684280103903433 7.7386684280103903433 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7115655776821894207 5.7115655776821894207 y final -7.7386684280103903433 7.7386684280103903433 z final -5.617061845530064268 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7115655776821894207 5.7115655776821894207 y final -7.7386684280103903433 7.7386684280103903433 z final -5.617061845530064268 5.617061845530064268 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7115655776821894207 5.7115655776821894207 y final -7.7386684280103903433 7.7386684280103903433 z final -5.617061845530064268 5.617061845530064268 xy final 0.06079916857150381021 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7115655776821894207 5.7115655776821894207 y final -7.7386684280103903433 7.7386684280103903433 z final -5.617061845530064268 5.617061845530064268 xy final 0.06079916857150381021 xz final 0.85587670145325489557 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7115655776821894207 5.7115655776821894207 y final -7.7386684280103903433 7.7386684280103903433 z final -5.617061845530064268 5.617061845530064268 xy final 0.06079916857150381021 xz final 0.85587670145325489557 yz final -0.1305989725429991255 remap Changing box ... triclinic box = (-5.7115656 -7.7367255 -5.6156516) to (5.7115656 7.7367255 5.6156516) with tilt (0.060783904 0.85566182 -0.13056618) triclinic box = (-5.7115656 -7.7386684 -5.6156516) to (5.7115656 7.7386684 5.6156516) with tilt (0.060783904 0.85566182 -0.13056618) triclinic box = (-5.7115656 -7.7386684 -5.6170618) to (5.7115656 7.7386684 5.6170618) with tilt (0.060783904 0.85566182 -0.13056618) triclinic box = (-5.7115656 -7.7386684 -5.6170618) to (5.7115656 7.7386684 5.6170618) with tilt (0.060799169 0.85566182 -0.13056618) triclinic box = (-5.7115656 -7.7386684 -5.6170618) to (5.7115656 7.7386684 5.6170618) with tilt (0.060799169 0.8558767 -0.13056618) triclinic box = (-5.7115656 -7.7386684 -5.6170618) to (5.7115656 7.7386684 5.6170618) with tilt (0.060799169 0.8558767 -0.13059897) 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) = 0.29081944 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022984683 estimated relative force accuracy = 6.9217691e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 963 0.18976229 -1.8430005 -378.78504 -992.77425 7856.7744 -364.13825 2048.9087 1083.5871 -42.500603 -373.83177 -979.79201 7754.0335 -359.37651 2022.1156 1069.4174 Loop time of 4.91e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106344 ave 106344 max 106344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106344 Ave neighs/atom = 553.875 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2133.4698937905468483 variable argminscale string $(v_currscale) variable argminscale string 0.99575000000000002398 variable argminstep string $(v_stepnum) variable argminstep string -17 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7129995635164059209 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7129995635164059209 5.7129995635164059209 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7129995635164059209 5.7129995635164059209 y final -7.7406113525466713199 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7129995635164059209 5.7129995635164059209 y final -7.7406113525466713199 7.7406113525466713199 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7129995635164059209 5.7129995635164059209 y final -7.7406113525466713199 7.7406113525466713199 z final -5.6184721045924614913 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7129995635164059209 5.7129995635164059209 y final -7.7406113525466713199 7.7406113525466713199 z final -5.6184721045924614913 5.6184721045924614913 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7129995635164059209 5.7129995635164059209 y final -7.7406113525466713199 7.7406113525466713199 z final -5.6184721045924614913 5.6184721045924614913 xy final 0.060814433238481339916 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7129995635164059209 5.7129995635164059209 y final -7.7406113525466713199 7.7406113525466713199 z final -5.6184721045924614913 5.6184721045924614913 xy final 0.060814433238481339916 xz final 0.85609158387892736464 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7129995635164059209 5.7129995635164059209 y final -7.7406113525466713199 7.7406113525466713199 z final -5.6184721045924614913 5.6184721045924614913 xy final 0.060814433238481339916 xz final 0.85609158387892736464 yz final -0.13063176163979625666 remap Changing box ... triclinic box = (-5.7129996 -7.7386684 -5.6170618) to (5.7129996 7.7386684 5.6170618) with tilt (0.060799169 0.8558767 -0.13059897) triclinic box = (-5.7129996 -7.7406114 -5.6170618) to (5.7129996 7.7406114 5.6170618) with tilt (0.060799169 0.8558767 -0.13059897) triclinic box = (-5.7129996 -7.7406114 -5.6184721) to (5.7129996 7.7406114 5.6184721) with tilt (0.060799169 0.8558767 -0.13059897) triclinic box = (-5.7129996 -7.7406114 -5.6184721) to (5.7129996 7.7406114 5.6184721) with tilt (0.060814433 0.8558767 -0.13059897) triclinic box = (-5.7129996 -7.7406114 -5.6184721) to (5.7129996 7.7406114 5.6184721) with tilt (0.060814433 0.85609158 -0.13059897) triclinic box = (-5.7129996 -7.7406114 -5.6184721) to (5.7129996 7.7406114 5.6184721) with tilt (0.060814433 0.85609158 -0.13063176) 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) = 0.29080678 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023000668 estimated relative force accuracy = 6.9265829e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 963 0.17863526 -1.8430091 -1274.1686 -1891.5409 7162.916 -366.28836 1982.4059 1088.1611 -42.5008 -1257.5066 -1866.8057 7069.2485 -361.49851 1956.4825 1073.9315 Loop time of 4.5e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106280 ave 106280 max 106280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106280 Ave neighs/atom = 553.54167 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1314.9787179163956807 variable argminscale string $(v_currscale) variable argminscale string 0.99599999999999999645 variable argminstep string $(v_stepnum) variable argminstep string -16 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7144335493506215329 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7144335493506215329 5.7144335493506215329 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7144335493506215329 5.7144335493506215329 y final -7.7425542770829531847 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7144335493506215329 5.7144335493506215329 y final -7.7425542770829531847 7.7425542770829531847 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7144335493506215329 5.7144335493506215329 y final -7.7425542770829531847 7.7425542770829531847 z final -5.6198823636548596028 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7144335493506215329 5.7144335493506215329 y final -7.7425542770829531847 7.7425542770829531847 z final -5.6198823636548596028 5.6198823636548596028 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7144335493506215329 5.7144335493506215329 y final -7.7425542770829531847 7.7425542770829531847 z final -5.6198823636548596028 5.6198823636548596028 xy final 0.060829697905458869622 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7144335493506215329 5.7144335493506215329 y final -7.7425542770829531847 7.7425542770829531847 z final -5.6198823636548596028 5.6198823636548596028 xy final 0.060829697905458869622 xz final 0.85630646630459972268 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7144335493506215329 5.7144335493506215329 y final -7.7425542770829531847 7.7425542770829531847 z final -5.6198823636548596028 5.6198823636548596028 xy final 0.060829697905458869622 xz final 0.85630646630459972268 yz final -0.13066455073659338781 remap Changing box ... triclinic box = (-5.7144335 -7.7406114 -5.6184721) to (5.7144335 7.7406114 5.6184721) with tilt (0.060814433 0.85609158 -0.13063176) triclinic box = (-5.7144335 -7.7425543 -5.6184721) to (5.7144335 7.7425543 5.6184721) with tilt (0.060814433 0.85609158 -0.13063176) triclinic box = (-5.7144335 -7.7425543 -5.6198824) to (5.7144335 7.7425543 5.6198824) with tilt (0.060814433 0.85609158 -0.13063176) triclinic box = (-5.7144335 -7.7425543 -5.6198824) to (5.7144335 7.7425543 5.6198824) with tilt (0.060829698 0.85609158 -0.13063176) triclinic box = (-5.7144335 -7.7425543 -5.6198824) to (5.7144335 7.7425543 5.6198824) with tilt (0.060829698 0.85630647 -0.13063176) triclinic box = (-5.7144335 -7.7425543 -5.6198824) to (5.7144335 7.7425543 5.6198824) with tilt (0.060829698 0.85630647 -0.13066455) 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) = 0.28923835 grid = 15 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00026267788 estimated relative force accuracy = 7.9104662e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16038 5400 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.37 | 10.37 | 10.37 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 963 0.1675082 -1.843012 -2166.2165 -2787.0141 6471.2255 -368.79774 1916.2595 1092.6697 -42.500867 -2137.8894 -2750.569 6386.603 -363.97507 1891.201 1078.3811 Loop time of 4.81e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106174 ave 106174 max 106174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106174 Ave neighs/atom = 552.98958 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 499.38152286933666346 variable argminscale string $(v_currscale) variable argminscale string 0.99624999999999996891 variable argminstep string $(v_stepnum) variable argminstep string -15 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.715867535184838033 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.715867535184838033 5.715867535184838033 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.715867535184838033 5.715867535184838033 y final -7.7444972016192359376 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.715867535184838033 5.715867535184838033 y final -7.7444972016192359376 7.7444972016192359376 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.715867535184838033 5.715867535184838033 y final -7.7444972016192359376 7.7444972016192359376 z final -5.6212926227172577143 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.715867535184838033 5.715867535184838033 y final -7.7444972016192359376 7.7444972016192359376 z final -5.6212926227172577143 5.6212926227172577143 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.715867535184838033 5.715867535184838033 y final -7.7444972016192359376 7.7444972016192359376 z final -5.6212926227172577143 5.6212926227172577143 xy final 0.060844962572436406267 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.715867535184838033 5.715867535184838033 y final -7.7444972016192359376 7.7444972016192359376 z final -5.6212926227172577143 5.6212926227172577143 xy final 0.060844962572436406267 xz final 0.85652134873027219175 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.715867535184838033 5.715867535184838033 y final -7.7444972016192359376 7.7444972016192359376 z final -5.6212926227172577143 5.6212926227172577143 xy final 0.060844962572436406267 xz final 0.85652134873027219175 yz final -0.13069733983339054673 remap Changing box ... triclinic box = (-5.7158675 -7.7425543 -5.6198824) to (5.7158675 7.7425543 5.6198824) with tilt (0.060829698 0.85630647 -0.13066455) triclinic box = (-5.7158675 -7.7444972 -5.6198824) to (5.7158675 7.7444972 5.6198824) with tilt (0.060829698 0.85630647 -0.13066455) triclinic box = (-5.7158675 -7.7444972 -5.6212926) to (5.7158675 7.7444972 5.6212926) with tilt (0.060829698 0.85630647 -0.13066455) triclinic box = (-5.7158675 -7.7444972 -5.6212926) to (5.7158675 7.7444972 5.6212926) with tilt (0.060844963 0.85630647 -0.13066455) triclinic box = (-5.7158675 -7.7444972 -5.6212926) to (5.7158675 7.7444972 5.6212926) with tilt (0.060844963 0.85652135 -0.13066455) triclinic box = (-5.7158675 -7.7444972 -5.6212926) to (5.7158675 7.7444972 5.6212926) with tilt (0.060844963 0.85652135 -0.13069734) 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) = 0.29078145 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023032665 estimated relative force accuracy = 6.9362188e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 963 0.15638288 -1.8430124 -3057.1673 -3681.4179 5781.7018 -370.95425 1849.7233 1097.092 -42.500875 -3017.1896 -3633.277 5706.096 -366.10338 1825.5349 1082.7456 Loop time of 4.51e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106096 ave 106096 max 106096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106096 Ave neighs/atom = 552.58333 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 314.79017751789882595 variable argminscale string $(v_currscale) variable argminscale string 0.9965000000000000524 variable argminstep string $(v_stepnum) variable argminstep string -14 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.717301521019053645 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.717301521019053645 5.717301521019053645 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.717301521019053645 5.717301521019053645 y final -7.7464401261555169143 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.717301521019053645 5.717301521019053645 y final -7.7464401261555169143 7.7464401261555169143 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.717301521019053645 5.717301521019053645 y final -7.7464401261555169143 7.7464401261555169143 z final -5.6227028817796549376 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.717301521019053645 5.717301521019053645 y final -7.7464401261555169143 7.7464401261555169143 z final -5.6227028817796549376 5.6227028817796549376 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.717301521019053645 5.717301521019053645 y final -7.7464401261555169143 7.7464401261555169143 z final -5.6227028817796549376 5.6227028817796549376 xy final 0.060860227239413935973 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.717301521019053645 5.717301521019053645 y final -7.7464401261555169143 7.7464401261555169143 z final -5.6227028817796549376 5.6227028817796549376 xy final 0.060860227239413935973 xz final 0.85673623115594466082 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.717301521019053645 5.717301521019053645 y final -7.7464401261555169143 7.7464401261555169143 z final -5.6227028817796549376 5.6227028817796549376 xy final 0.060860227239413935973 xz final 0.85673623115594466082 yz final -0.13073012893018767788 remap Changing box ... triclinic box = (-5.7173015 -7.7444972 -5.6212926) to (5.7173015 7.7444972 5.6212926) with tilt (0.060844963 0.85652135 -0.13069734) triclinic box = (-5.7173015 -7.7464401 -5.6212926) to (5.7173015 7.7464401 5.6212926) with tilt (0.060844963 0.85652135 -0.13069734) triclinic box = (-5.7173015 -7.7464401 -5.6227029) to (5.7173015 7.7464401 5.6227029) with tilt (0.060844963 0.85652135 -0.13069734) triclinic box = (-5.7173015 -7.7464401 -5.6227029) to (5.7173015 7.7464401 5.6227029) with tilt (0.060860227 0.85652135 -0.13069734) triclinic box = (-5.7173015 -7.7464401 -5.6227029) to (5.7173015 7.7464401 5.6227029) with tilt (0.060860227 0.85673623 -0.13069734) triclinic box = (-5.7173015 -7.7464401 -5.6227029) to (5.7173015 7.7464401 5.6227029) with tilt (0.060860227 0.85673623 -0.13073013) 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) = 0.2907688 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023048678 estimated relative force accuracy = 6.9410409e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 963 0.14525969 -1.8430076 -3945.1132 -4573.2084 5094.4696 -373.25315 1783.4653 1101.4447 -42.500766 -3893.524 -4513.4058 5027.8506 -368.37222 1760.1434 1087.0414 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106028 ave 106028 max 106028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106028 Ave neighs/atom = 552.22917 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.718735506853269257 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.718735506853269257 5.718735506853269257 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.718735506853269257 5.718735506853269257 y final -7.748383050691798779 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.718735506853269257 5.718735506853269257 y final -7.748383050691798779 7.748383050691798779 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.718735506853269257 5.718735506853269257 y final -7.748383050691798779 7.748383050691798779 z final -5.6241131408420521609 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.718735506853269257 5.718735506853269257 y final -7.748383050691798779 7.748383050691798779 z final -5.6241131408420521609 5.6241131408420521609 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.718735506853269257 5.718735506853269257 y final -7.748383050691798779 7.748383050691798779 z final -5.6241131408420521609 5.6241131408420521609 xy final 0.06087549190639146568 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.718735506853269257 5.718735506853269257 y final -7.748383050691798779 7.748383050691798779 z final -5.6241131408420521609 5.6241131408420521609 xy final 0.06087549190639146568 xz final 0.85695111358161701887 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.718735506853269257 5.718735506853269257 y final -7.748383050691798779 7.748383050691798779 z final -5.6241131408420521609 5.6241131408420521609 xy final 0.06087549190639146568 xz final 0.85695111358161701887 yz final -0.13076291802698480904 remap Changing box ... triclinic box = (-5.7187355 -7.7464401 -5.6227029) to (5.7187355 7.7464401 5.6227029) with tilt (0.060860227 0.85673623 -0.13073013) triclinic box = (-5.7187355 -7.7483831 -5.6227029) to (5.7187355 7.7483831 5.6227029) with tilt (0.060860227 0.85673623 -0.13073013) triclinic box = (-5.7187355 -7.7483831 -5.6241131) to (5.7187355 7.7483831 5.6241131) with tilt (0.060860227 0.85673623 -0.13073013) triclinic box = (-5.7187355 -7.7483831 -5.6241131) to (5.7187355 7.7483831 5.6241131) with tilt (0.060875492 0.85673623 -0.13073013) triclinic box = (-5.7187355 -7.7483831 -5.6241131) to (5.7187355 7.7483831 5.6241131) with tilt (0.060875492 0.85695111 -0.13073013) triclinic box = (-5.7187355 -7.7483831 -5.6241131) to (5.7187355 7.7483831 5.6241131) with tilt (0.060875492 0.85695111 -0.13076292) 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) = 0.29075614 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.000230647 estimated relative force accuracy = 6.9458658e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 963 0.13413593 -1.8429981 -4830.5582 -5462 4409.4588 -375.39949 1717.216 1106.2096 -42.500546 -4767.3902 -5390.5749 4351.7974 -370.49049 1694.7604 1091.744 Loop time of 4.71e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6060 ave 6060 max 6060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105976 ave 105976 max 105976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105976 Ave neighs/atom = 551.95833 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.720169492687484869 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.720169492687484869 5.720169492687484869 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.720169492687484869 5.720169492687484869 y final -7.7503259752280806438 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.720169492687484869 5.720169492687484869 y final -7.7503259752280806438 7.7503259752280806438 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.720169492687484869 5.720169492687484869 y final -7.7503259752280806438 7.7503259752280806438 z final -5.6255233999044502724 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.720169492687484869 5.720169492687484869 y final -7.7503259752280806438 7.7503259752280806438 z final -5.6255233999044502724 5.6255233999044502724 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.720169492687484869 5.720169492687484869 y final -7.7503259752280806438 7.7503259752280806438 z final -5.6255233999044502724 5.6255233999044502724 xy final 0.060890756573368995386 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.720169492687484869 5.720169492687484869 y final -7.7503259752280806438 7.7503259752280806438 z final -5.6255233999044502724 5.6255233999044502724 xy final 0.060890756573368995386 xz final 0.85716599600728937691 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.720169492687484869 5.720169492687484869 y final -7.7503259752280806438 7.7503259752280806438 z final -5.6255233999044502724 5.6255233999044502724 xy final 0.060890756573368995386 xz final 0.85716599600728937691 yz final -0.1307957071237819402 remap Changing box ... triclinic box = (-5.7201695 -7.7483831 -5.6241131) to (5.7201695 7.7483831 5.6241131) with tilt (0.060875492 0.85695111 -0.13076292) triclinic box = (-5.7201695 -7.750326 -5.6241131) to (5.7201695 7.750326 5.6241131) with tilt (0.060875492 0.85695111 -0.13076292) triclinic box = (-5.7201695 -7.750326 -5.6255234) to (5.7201695 7.750326 5.6255234) with tilt (0.060875492 0.85695111 -0.13076292) triclinic box = (-5.7201695 -7.750326 -5.6255234) to (5.7201695 7.750326 5.6255234) with tilt (0.060890757 0.85695111 -0.13076292) triclinic box = (-5.7201695 -7.750326 -5.6255234) to (5.7201695 7.750326 5.6255234) with tilt (0.060890757 0.857166 -0.13076292) triclinic box = (-5.7201695 -7.750326 -5.6255234) to (5.7201695 7.750326 5.6255234) with tilt (0.060890757 0.857166 -0.13079571) 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) = 0.29074348 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002308073 estimated relative force accuracy = 6.9506934e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 963 0.12301087 -1.8429843 -5714.117 -6347.6451 3726.3536 -377.57416 1650.9292 1110.6845 -42.500228 -5639.395 -6264.6386 3677.6251 -372.63672 1629.3404 1096.1604 Loop time of 4.91e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6030 ave 6030 max 6030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105896 ave 105896 max 105896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105896 Ave neighs/atom = 551.54167 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7216034785217013692 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7216034785217013692 5.7216034785217013692 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7216034785217013692 5.7216034785217013692 y final -7.7522688997643625086 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7216034785217013692 5.7216034785217013692 y final -7.7522688997643625086 7.7522688997643625086 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7216034785217013692 5.7216034785217013692 y final -7.7522688997643625086 7.7522688997643625086 z final -5.6269336589668483839 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7216034785217013692 5.7216034785217013692 y final -7.7522688997643625086 7.7522688997643625086 z final -5.6269336589668483839 5.6269336589668483839 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7216034785217013692 5.7216034785217013692 y final -7.7522688997643625086 7.7522688997643625086 z final -5.6269336589668483839 5.6269336589668483839 xy final 0.060906021240346525092 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7216034785217013692 5.7216034785217013692 y final -7.7522688997643625086 7.7522688997643625086 z final -5.6269336589668483839 5.6269336589668483839 xy final 0.060906021240346525092 xz final 0.857380878432961957 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7216034785217013692 5.7216034785217013692 y final -7.7522688997643625086 7.7522688997643625086 z final -5.6269336589668483839 5.6269336589668483839 xy final 0.060906021240346525092 xz final 0.857380878432961957 yz final -0.13082849622057909911 remap Changing box ... triclinic box = (-5.7216035 -7.750326 -5.6255234) to (5.7216035 7.750326 5.6255234) with tilt (0.060890757 0.857166 -0.13079571) triclinic box = (-5.7216035 -7.7522689 -5.6255234) to (5.7216035 7.7522689 5.6255234) with tilt (0.060890757 0.857166 -0.13079571) triclinic box = (-5.7216035 -7.7522689 -5.6269337) to (5.7216035 7.7522689 5.6269337) with tilt (0.060890757 0.857166 -0.13079571) triclinic box = (-5.7216035 -7.7522689 -5.6269337) to (5.7216035 7.7522689 5.6269337) with tilt (0.060906021 0.857166 -0.13079571) triclinic box = (-5.7216035 -7.7522689 -5.6269337) to (5.7216035 7.7522689 5.6269337) with tilt (0.060906021 0.85738088 -0.13079571) triclinic box = (-5.7216035 -7.7522689 -5.6269337) to (5.7216035 7.7522689 5.6269337) with tilt (0.060906021 0.85738088 -0.1308285) 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) = 0.2891735 grid = 15 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00026360822 estimated relative force accuracy = 7.9384834e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16038 5400 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.37 | 10.37 | 10.37 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 963 0.11188512 -1.8429655 -6593.1969 -7232.7231 3046.4623 -379.54562 1584.4664 1114.9996 -42.499795 -6506.9795 -7138.1427 3006.6246 -374.5824 1563.7468 1100.419 Loop time of 4.71e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6030 ave 6030 max 6030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105808 ave 105808 max 105808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105808 Ave neighs/atom = 551.08333 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7230374643559178693 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7230374643559178693 5.7230374643559178693 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7230374643559178693 5.7230374643559178693 y final -7.7542118243006443734 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7230374643559178693 5.7230374643559178693 y final -7.7542118243006443734 7.7542118243006443734 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7230374643559178693 5.7230374643559178693 y final -7.7542118243006443734 7.7542118243006443734 z final -5.6283439180292456072 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7230374643559178693 5.7230374643559178693 y final -7.7542118243006443734 7.7542118243006443734 z final -5.6283439180292456072 5.6283439180292456072 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7230374643559178693 5.7230374643559178693 y final -7.7542118243006443734 7.7542118243006443734 z final -5.6283439180292456072 5.6283439180292456072 xy final 0.060921285907324054798 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7230374643559178693 5.7230374643559178693 y final -7.7542118243006443734 7.7542118243006443734 z final -5.6283439180292456072 5.6283439180292456072 xy final 0.060921285907324054798 xz final 0.85759576085863431505 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7230374643559178693 5.7230374643559178693 y final -7.7542118243006443734 7.7542118243006443734 z final -5.6283439180292456072 5.6283439180292456072 xy final 0.060921285907324054798 xz final 0.85759576085863431505 yz final -0.13086128531737623026 remap Changing box ... triclinic box = (-5.7230375 -7.7522689 -5.6269337) to (5.7230375 7.7522689 5.6269337) with tilt (0.060906021 0.85738088 -0.1308285) triclinic box = (-5.7230375 -7.7542118 -5.6269337) to (5.7230375 7.7542118 5.6269337) with tilt (0.060906021 0.85738088 -0.1308285) triclinic box = (-5.7230375 -7.7542118 -5.6283439) to (5.7230375 7.7542118 5.6283439) with tilt (0.060906021 0.85738088 -0.1308285) triclinic box = (-5.7230375 -7.7542118 -5.6283439) to (5.7230375 7.7542118 5.6283439) with tilt (0.060921286 0.85738088 -0.1308285) triclinic box = (-5.7230375 -7.7542118 -5.6283439) to (5.7230375 7.7542118 5.6283439) with tilt (0.060921286 0.85759576 -0.1308285) triclinic box = (-5.7230375 -7.7542118 -5.6283439) to (5.7230375 7.7542118 5.6283439) with tilt (0.060921286 0.85759576 -0.13086129) 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) = 0.29071817 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002311282 estimated relative force accuracy = 6.960357e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 963 0.10075838 -1.8429449 -7472.337 -8115.5299 2367.625 -381.64455 1517.9385 1119.6024 -42.499319 -7374.6232 -8009.4053 2336.6642 -376.65389 1498.0888 1104.9617 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6030 ave 6030 max 6030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105752 ave 105752 max 105752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105752 Ave neighs/atom = 550.79167 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7244714501901334813 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7244714501901334813 5.7244714501901334813 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7244714501901334813 5.7244714501901334813 y final -7.7561547488369262382 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7244714501901334813 5.7244714501901334813 y final -7.7561547488369262382 7.7561547488369262382 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7244714501901334813 5.7244714501901334813 y final -7.7561547488369262382 7.7561547488369262382 z final -5.6297541770916437187 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7244714501901334813 5.7244714501901334813 y final -7.7561547488369262382 7.7561547488369262382 z final -5.6297541770916437187 5.6297541770916437187 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7244714501901334813 5.7244714501901334813 y final -7.7561547488369262382 7.7561547488369262382 z final -5.6297541770916437187 5.6297541770916437187 xy final 0.060936550574301584504 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7244714501901334813 5.7244714501901334813 y final -7.7561547488369262382 7.7561547488369262382 z final -5.6297541770916437187 5.6297541770916437187 xy final 0.060936550574301584504 xz final 0.8578106432843066731 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7244714501901334813 5.7244714501901334813 y final -7.7561547488369262382 7.7561547488369262382 z final -5.6297541770916437187 5.6297541770916437187 xy final 0.060936550574301584504 xz final 0.8578106432843066731 yz final -0.13089407441417336142 remap Changing box ... triclinic box = (-5.7244715 -7.7542118 -5.6283439) to (5.7244715 7.7542118 5.6283439) with tilt (0.060921286 0.85759576 -0.13086129) triclinic box = (-5.7244715 -7.7561547 -5.6283439) to (5.7244715 7.7561547 5.6283439) with tilt (0.060921286 0.85759576 -0.13086129) triclinic box = (-5.7244715 -7.7561547 -5.6297542) to (5.7244715 7.7561547 5.6297542) with tilt (0.060921286 0.85759576 -0.13086129) triclinic box = (-5.7244715 -7.7561547 -5.6297542) to (5.7244715 7.7561547 5.6297542) with tilt (0.060936551 0.85759576 -0.13086129) triclinic box = (-5.7244715 -7.7561547 -5.6297542) to (5.7244715 7.7561547 5.6297542) with tilt (0.060936551 0.85781064 -0.13086129) triclinic box = (-5.7244715 -7.7561547 -5.6297542) to (5.7244715 7.7561547 5.6297542) with tilt (0.060936551 0.85781064 -0.13089407) 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) = 0.29070552 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023128878 estimated relative force accuracy = 6.965193e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 963 0.08963061 -1.84292 -8348.7555 -8995.8054 1690.9983 -383.71919 1451.6601 1124.3395 -42.498745 -8239.5811 -8878.1696 1668.8856 -378.7014 1432.6771 1109.6368 Loop time of 4.71e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6030 ave 6030 max 6030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105712 ave 105712 max 105712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105712 Ave neighs/atom = 550.58333 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7259054360243490933 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7259054360243490933 5.7259054360243490933 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7259054360243490933 5.7259054360243490933 y final -7.7580976733732072148 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7259054360243490933 5.7259054360243490933 y final -7.7580976733732072148 7.7580976733732072148 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7259054360243490933 5.7259054360243490933 y final -7.7580976733732072148 7.7580976733732072148 z final -5.631164436154040942 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7259054360243490933 5.7259054360243490933 y final -7.7580976733732072148 7.7580976733732072148 z final -5.631164436154040942 5.631164436154040942 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7259054360243490933 5.7259054360243490933 y final -7.7580976733732072148 7.7580976733732072148 z final -5.631164436154040942 5.631164436154040942 xy final 0.06095181524127911421 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7259054360243490933 5.7259054360243490933 y final -7.7580976733732072148 7.7580976733732072148 z final -5.631164436154040942 5.631164436154040942 xy final 0.06095181524127911421 xz final 0.85802552570997914216 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7259054360243490933 5.7259054360243490933 y final -7.7580976733732072148 7.7580976733732072148 z final -5.631164436154040942 5.631164436154040942 xy final 0.06095181524127911421 xz final 0.85802552570997914216 yz final -0.13092686351097049258 remap Changing box ... triclinic box = (-5.7259054 -7.7561547 -5.6297542) to (5.7259054 7.7561547 5.6297542) with tilt (0.060936551 0.85781064 -0.13089407) triclinic box = (-5.7259054 -7.7580977 -5.6297542) to (5.7259054 7.7580977 5.6297542) with tilt (0.060936551 0.85781064 -0.13089407) triclinic box = (-5.7259054 -7.7580977 -5.6311644) to (5.7259054 7.7580977 5.6311644) with tilt (0.060936551 0.85781064 -0.13089407) triclinic box = (-5.7259054 -7.7580977 -5.6311644) to (5.7259054 7.7580977 5.6311644) with tilt (0.060951815 0.85781064 -0.13089407) triclinic box = (-5.7259054 -7.7580977 -5.6311644) to (5.7259054 7.7580977 5.6311644) with tilt (0.060951815 0.85802553 -0.13089407) triclinic box = (-5.7259054 -7.7580977 -5.6311644) to (5.7259054 7.7580977 5.6311644) with tilt (0.060951815 0.85802553 -0.13092686) 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) = 0.28913461 grid = 15 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00026416767 estimated relative force accuracy = 7.9553309e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16038 5400 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.37 | 10.37 | 10.37 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 963 0.078501882 -1.8428916 -9222.2776 -9874.3513 1016.677 -385.92904 1385.5576 1128.8548 -42.49809 -9101.6804 -9745.2271 1003.3822 -380.88235 1367.439 1114.093 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6030 ave 6030 max 6030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105624 ave 105624 max 105624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105624 Ave neighs/atom = 550.125 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7273394218585655935 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7273394218585655935 5.7273394218585655935 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7273394218585655935 5.7273394218585655935 y final -7.7600405979094899678 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7273394218585655935 5.7273394218585655935 y final -7.7600405979094899678 7.7600405979094899678 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7273394218585655935 5.7273394218585655935 y final -7.7600405979094899678 7.7600405979094899678 z final -5.6325746952164390535 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7273394218585655935 5.7273394218585655935 y final -7.7600405979094899678 7.7600405979094899678 z final -5.6325746952164390535 5.6325746952164390535 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7273394218585655935 5.7273394218585655935 y final -7.7600405979094899678 7.7600405979094899678 z final -5.6325746952164390535 5.6325746952164390535 xy final 0.060967079908256650855 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7273394218585655935 5.7273394218585655935 y final -7.7600405979094899678 7.7600405979094899678 z final -5.6325746952164390535 5.6325746952164390535 xy final 0.060967079908256650855 xz final 0.85824040813565161123 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7273394218585655935 5.7273394218585655935 y final -7.7600405979094899678 7.7600405979094899678 z final -5.6325746952164390535 5.6325746952164390535 xy final 0.060967079908256650855 xz final 0.85824040813565161123 yz final -0.13095965260776765149 remap Changing box ... triclinic box = (-5.7273394 -7.7580977 -5.6311644) to (5.7273394 7.7580977 5.6311644) with tilt (0.060951815 0.85802553 -0.13092686) triclinic box = (-5.7273394 -7.7600406 -5.6311644) to (5.7273394 7.7600406 5.6311644) with tilt (0.060951815 0.85802553 -0.13092686) triclinic box = (-5.7273394 -7.7600406 -5.6325747) to (5.7273394 7.7600406 5.6325747) with tilt (0.060951815 0.85802553 -0.13092686) triclinic box = (-5.7273394 -7.7600406 -5.6325747) to (5.7273394 7.7600406 5.6325747) with tilt (0.06096708 0.85802553 -0.13092686) triclinic box = (-5.7273394 -7.7600406 -5.6325747) to (5.7273394 7.7600406 5.6325747) with tilt (0.06096708 0.85824041 -0.13092686) triclinic box = (-5.7273394 -7.7600406 -5.6325747) to (5.7273394 7.7600406 5.6325747) with tilt (0.06096708 0.85824041 -0.13095965) 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) = 0.29068021 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023161023 estimated relative force accuracy = 6.9748732e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 963 0.067372079 -1.8428555 -10092.186 -10751.067 345.25492 -387.8727 1318.5632 1133.5417 -42.497257 -9960.213 -10610.479 340.74012 -382.80059 1301.3207 1118.7187 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6030 ave 6030 max 6030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105568 ave 105568 max 105568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105568 Ave neighs/atom = 549.83333 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7287734076927812055 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7287734076927812055 5.7287734076927812055 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7287734076927812055 5.7287734076927812055 y final -7.7619835224457718326 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7287734076927812055 5.7287734076927812055 y final -7.7619835224457718326 7.7619835224457718326 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7287734076927812055 5.7287734076927812055 y final -7.7619835224457718326 7.7619835224457718326 z final -5.6339849542788362768 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7287734076927812055 5.7287734076927812055 y final -7.7619835224457718326 7.7619835224457718326 z final -5.6339849542788362768 5.6339849542788362768 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7287734076927812055 5.7287734076927812055 y final -7.7619835224457718326 7.7619835224457718326 z final -5.6339849542788362768 5.6339849542788362768 xy final 0.060982344575234180561 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7287734076927812055 5.7287734076927812055 y final -7.7619835224457718326 7.7619835224457718326 z final -5.6339849542788362768 5.6339849542788362768 xy final 0.060982344575234180561 xz final 0.85845529056132396928 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7287734076927812055 5.7287734076927812055 y final -7.7619835224457718326 7.7619835224457718326 z final -5.6339849542788362768 5.6339849542788362768 xy final 0.060982344575234180561 xz final 0.85845529056132396928 yz final -0.13099244170456478265 remap Changing box ... triclinic box = (-5.7287734 -7.7600406 -5.6325747) to (5.7287734 7.7600406 5.6325747) with tilt (0.06096708 0.85824041 -0.13095965) triclinic box = (-5.7287734 -7.7619835 -5.6325747) to (5.7287734 7.7619835 5.6325747) with tilt (0.06096708 0.85824041 -0.13095965) triclinic box = (-5.7287734 -7.7619835 -5.633985) to (5.7287734 7.7619835 5.633985) with tilt (0.06096708 0.85824041 -0.13095965) triclinic box = (-5.7287734 -7.7619835 -5.633985) to (5.7287734 7.7619835 5.633985) with tilt (0.060982345 0.85824041 -0.13095965) triclinic box = (-5.7287734 -7.7619835 -5.633985) to (5.7287734 7.7619835 5.633985) with tilt (0.060982345 0.85845529 -0.13095965) triclinic box = (-5.7287734 -7.7619835 -5.633985) to (5.7287734 7.7619835 5.633985) with tilt (0.060982345 0.85845529 -0.13099244) 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) = 0.29066756 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023177109 estimated relative force accuracy = 6.9797175e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 963 0.05624162 -1.8428188 -10960.999 -11625.846 -325.16042 -390.07914 1252.145 1138.0733 -42.496412 -10817.665 -11473.818 -320.90839 -384.97818 1235.771 1123.191 Loop time of 4.41e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6030 ave 6030 max 6030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105516 ave 105516 max 105516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105516 Ave neighs/atom = 549.5625 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7302073935269968175 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7302073935269968175 5.7302073935269968175 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7302073935269968175 5.7302073935269968175 y final -7.7639264469820528092 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7302073935269968175 5.7302073935269968175 y final -7.7639264469820528092 7.7639264469820528092 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7302073935269968175 5.7302073935269968175 y final -7.7639264469820528092 7.7639264469820528092 z final -5.6353952133412343883 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7302073935269968175 5.7302073935269968175 y final -7.7639264469820528092 7.7639264469820528092 z final -5.6353952133412343883 5.6353952133412343883 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7302073935269968175 5.7302073935269968175 y final -7.7639264469820528092 7.7639264469820528092 z final -5.6353952133412343883 5.6353952133412343883 xy final 0.060997609242211710268 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7302073935269968175 5.7302073935269968175 y final -7.7639264469820528092 7.7639264469820528092 z final -5.6353952133412343883 5.6353952133412343883 xy final 0.060997609242211710268 xz final 0.85867017298699643835 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7302073935269968175 5.7302073935269968175 y final -7.7639264469820528092 7.7639264469820528092 z final -5.6353952133412343883 5.6353952133412343883 xy final 0.060997609242211710268 xz final 0.85867017298699643835 yz final -0.1310252308013619138 remap Changing box ... triclinic box = (-5.7302074 -7.7619835 -5.633985) to (5.7302074 7.7619835 5.633985) with tilt (0.060982345 0.85845529 -0.13099244) triclinic box = (-5.7302074 -7.7639264 -5.633985) to (5.7302074 7.7639264 5.633985) with tilt (0.060982345 0.85845529 -0.13099244) triclinic box = (-5.7302074 -7.7639264 -5.6353952) to (5.7302074 7.7639264 5.6353952) with tilt (0.060982345 0.85845529 -0.13099244) triclinic box = (-5.7302074 -7.7639264 -5.6353952) to (5.7302074 7.7639264 5.6353952) with tilt (0.060997609 0.85845529 -0.13099244) triclinic box = (-5.7302074 -7.7639264 -5.6353952) to (5.7302074 7.7639264 5.6353952) with tilt (0.060997609 0.85867017 -0.13099244) triclinic box = (-5.7302074 -7.7639264 -5.6353952) to (5.7302074 7.7639264 5.6353952) with tilt (0.060997609 0.85867017 -0.13102523) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29065491 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023193204 estimated relative force accuracy = 6.9845645e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_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) 963 0.045148316 -1.8427784 -11828.104 -12498.273 -993.33743 -392.12397 1186.124 1142.9237 -42.495479 -11673.431 -12334.837 -980.34782 -386.99627 1170.6133 1127.978 Loop time of 4.71e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6030 ave 6030 max 6030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105428 ave 105428 max 105428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105428 Ave neighs/atom = 549.10417 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7316413793612133176 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7316413793612133176 5.7316413793612133176 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7316413793612133176 5.7316413793612133176 y final -7.765869371518334674 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7316413793612133176 5.7316413793612133176 y final -7.765869371518334674 7.765869371518334674 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7316413793612133176 5.7316413793612133176 y final -7.765869371518334674 7.765869371518334674 z final -5.6368054724036316117 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7316413793612133176 5.7316413793612133176 y final -7.765869371518334674 7.765869371518334674 z final -5.6368054724036316117 5.6368054724036316117 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7316413793612133176 5.7316413793612133176 y final -7.765869371518334674 7.765869371518334674 z final -5.6368054724036316117 5.6368054724036316117 xy final 0.061012873909189233035 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7316413793612133176 5.7316413793612133176 y final -7.765869371518334674 7.765869371518334674 z final -5.6368054724036316117 5.6368054724036316117 xy final 0.061012873909189233035 xz final 0.85888505541266879639 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7316413793612133176 5.7316413793612133176 y final -7.765869371518334674 7.765869371518334674 z final -5.6368054724036316117 5.6368054724036316117 xy final 0.061012873909189233035 xz final 0.85888505541266879639 yz final -0.13105801989815904496 remap Changing box ... triclinic box = (-5.7316414 -7.7639264 -5.6353952) to (5.7316414 7.7639264 5.6353952) with tilt (0.060997609 0.85867017 -0.13102523) triclinic box = (-5.7316414 -7.7658694 -5.6353952) to (5.7316414 7.7658694 5.6353952) with tilt (0.060997609 0.85867017 -0.13102523) triclinic box = (-5.7316414 -7.7658694 -5.6368055) to (5.7316414 7.7658694 5.6368055) with tilt (0.060997609 0.85867017 -0.13102523) triclinic box = (-5.7316414 -7.7658694 -5.6368055) to (5.7316414 7.7658694 5.6368055) with tilt (0.061012874 0.85867017 -0.13102523) triclinic box = (-5.7316414 -7.7658694 -5.6368055) to (5.7316414 7.7658694 5.6368055) with tilt (0.061012874 0.85888506 -0.13102523) triclinic box = (-5.7316414 -7.7658694 -5.6368055) to (5.7316414 7.7658694 5.6368055) with tilt (0.061012874 0.85888506 -0.13105802) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29064226 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023209309 estimated relative force accuracy = 6.9894144e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 963 0.034069861 -1.8427337 -12692.761 -13368.827 -1658.9723 -394.21254 1120.3042 1147.6141 -42.494449 -12526.782 -13194.007 -1637.2783 -389.05753 1105.6543 1132.607 Loop time of 4.51e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6030 ave 6030 max 6030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105376 ave 105376 max 105376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105376 Ave neighs/atom = 548.83333 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7330753651954298178 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7330753651954298178 5.7330753651954298178 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7330753651954298178 5.7330753651954298178 y final -7.7678122960546174269 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7330753651954298178 5.7330753651954298178 y final -7.7678122960546174269 7.7678122960546174269 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7330753651954298178 5.7330753651954298178 y final -7.7678122960546174269 7.7678122960546174269 z final -5.6382157314660297232 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7330753651954298178 5.7330753651954298178 y final -7.7678122960546174269 7.7678122960546174269 z final -5.6382157314660297232 5.6382157314660297232 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7330753651954298178 5.7330753651954298178 y final -7.7678122960546174269 7.7678122960546174269 z final -5.6382157314660297232 5.6382157314660297232 xy final 0.06102813857616676968 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7330753651954298178 5.7330753651954298178 y final -7.7678122960546174269 7.7678122960546174269 z final -5.6382157314660297232 5.6382157314660297232 xy final 0.06102813857616676968 xz final 0.85909993783834126546 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7330753651954298178 5.7330753651954298178 y final -7.7678122960546174269 7.7678122960546174269 z final -5.6382157314660297232 5.6382157314660297232 xy final 0.06102813857616676968 xz final 0.85909993783834126546 yz final -0.13109080899495620387 remap Changing box ... triclinic box = (-5.7330754 -7.7658694 -5.6368055) to (5.7330754 7.7658694 5.6368055) with tilt (0.061012874 0.85888506 -0.13105802) triclinic box = (-5.7330754 -7.7678123 -5.6368055) to (5.7330754 7.7678123 5.6368055) with tilt (0.061012874 0.85888506 -0.13105802) triclinic box = (-5.7330754 -7.7678123 -5.6382157) to (5.7330754 7.7678123 5.6382157) with tilt (0.061012874 0.85888506 -0.13105802) triclinic box = (-5.7330754 -7.7678123 -5.6382157) to (5.7330754 7.7678123 5.6382157) with tilt (0.061028139 0.85888506 -0.13105802) triclinic box = (-5.7330754 -7.7678123 -5.6382157) to (5.7330754 7.7678123 5.6382157) with tilt (0.061028139 0.85909994 -0.13105802) triclinic box = (-5.7330754 -7.7678123 -5.6382157) to (5.7330754 7.7678123 5.6382157) with tilt (0.061028139 0.85909994 -0.13109081) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29062962 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023225422 estimated relative force accuracy = 6.994267e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 963 0.022989246 -1.8426849 -13555.408 -14236.574 -2323.1697 -396.4805 1054.4647 1152.2331 -42.493323 -13378.148 -14050.406 -2292.7903 -391.29583 1040.6758 1137.1656 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6030 ave 6030 max 6030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105336 ave 105336 max 105336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105336 Ave neighs/atom = 548.625 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7345093510296454298 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7345093510296454298 5.7345093510296454298 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7345093510296454298 5.7345093510296454298 y final -7.7697552205908984035 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7345093510296454298 5.7345093510296454298 y final -7.7697552205908984035 7.7697552205908984035 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7345093510296454298 5.7345093510296454298 y final -7.7697552205908984035 7.7697552205908984035 z final -5.6396259905284278346 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7345093510296454298 5.7345093510296454298 y final -7.7697552205908984035 7.7697552205908984035 z final -5.6396259905284278346 5.6396259905284278346 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7345093510296454298 5.7345093510296454298 y final -7.7697552205908984035 7.7697552205908984035 z final -5.6396259905284278346 5.6396259905284278346 xy final 0.061043403243144299386 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7345093510296454298 5.7345093510296454298 y final -7.7697552205908984035 7.7697552205908984035 z final -5.6396259905284278346 5.6396259905284278346 xy final 0.061043403243144299386 xz final 0.85931482026401373453 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7345093510296454298 5.7345093510296454298 y final -7.7697552205908984035 7.7697552205908984035 z final -5.6396259905284278346 5.6396259905284278346 xy final 0.061043403243144299386 xz final 0.85931482026401373453 yz final -0.13112359809175333503 remap Changing box ... triclinic box = (-5.7345094 -7.7678123 -5.6382157) to (5.7345094 7.7678123 5.6382157) with tilt (0.061028139 0.85909994 -0.13109081) triclinic box = (-5.7345094 -7.7697552 -5.6382157) to (5.7345094 7.7697552 5.6382157) with tilt (0.061028139 0.85909994 -0.13109081) triclinic box = (-5.7345094 -7.7697552 -5.639626) to (5.7345094 7.7697552 5.639626) with tilt (0.061028139 0.85909994 -0.13109081) triclinic box = (-5.7345094 -7.7697552 -5.639626) to (5.7345094 7.7697552 5.639626) with tilt (0.061043403 0.85909994 -0.13109081) triclinic box = (-5.7345094 -7.7697552 -5.639626) to (5.7345094 7.7697552 5.639626) with tilt (0.061043403 0.85931482 -0.13109081) triclinic box = (-5.7345094 -7.7697552 -5.639626) to (5.7345094 7.7697552 5.639626) with tilt (0.061043403 0.85931482 -0.1311236) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29061697 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023241545 estimated relative force accuracy = 6.9991223e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 963 0.011908283 -1.8426332 -14415.79 -15102.345 -2985.5044 -398.72723 988.24257 1156.8821 -42.492131 -14227.279 -14904.856 -2946.4638 -393.51319 975.31959 1141.7538 Loop time of 4.51e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6030 ave 6030 max 6030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105260 ave 105260 max 105260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105260 Ave neighs/atom = 548.22917 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7359433368638610418 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7359433368638610418 5.7359433368638610418 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7359433368638610418 5.7359433368638610418 y final -7.7716981451271802683 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7359433368638610418 5.7359433368638610418 y final -7.7716981451271802683 7.7716981451271802683 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7359433368638610418 5.7359433368638610418 y final -7.7716981451271802683 7.7716981451271802683 z final -5.641036249590825058 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7359433368638610418 5.7359433368638610418 y final -7.7716981451271802683 7.7716981451271802683 z final -5.641036249590825058 5.641036249590825058 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7359433368638610418 5.7359433368638610418 y final -7.7716981451271802683 7.7716981451271802683 z final -5.641036249590825058 5.641036249590825058 xy final 0.061058667910121829092 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7359433368638610418 5.7359433368638610418 y final -7.7716981451271802683 7.7716981451271802683 z final -5.641036249590825058 5.641036249590825058 xy final 0.061058667910121829092 xz final 0.85952970268968609258 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7359433368638610418 5.7359433368638610418 y final -7.7716981451271802683 7.7716981451271802683 z final -5.641036249590825058 5.641036249590825058 xy final 0.061058667910121829092 xz final 0.85952970268968609258 yz final -0.13115638718855046618 remap Changing box ... triclinic box = (-5.7359433 -7.7697552 -5.639626) to (5.7359433 7.7697552 5.639626) with tilt (0.061043403 0.85931482 -0.1311236) triclinic box = (-5.7359433 -7.7716981 -5.639626) to (5.7359433 7.7716981 5.639626) with tilt (0.061043403 0.85931482 -0.1311236) triclinic box = (-5.7359433 -7.7716981 -5.6410362) to (5.7359433 7.7716981 5.6410362) with tilt (0.061043403 0.85931482 -0.1311236) triclinic box = (-5.7359433 -7.7716981 -5.6410362) to (5.7359433 7.7716981 5.6410362) with tilt (0.061058668 0.85931482 -0.1311236) triclinic box = (-5.7359433 -7.7716981 -5.6410362) to (5.7359433 7.7716981 5.6410362) with tilt (0.061058668 0.8595297 -0.1311236) triclinic box = (-5.7359433 -7.7716981 -5.6410362) to (5.7359433 7.7716981 5.6410362) with tilt (0.061058668 0.8595297 -0.13115639) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29060433 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023257677 estimated relative force accuracy = 7.0039805e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 963 0.00094377535 -1.8425768 -15273.751 -15965.802 -3645.6189 -400.86335 922.02471 1161.4939 -42.490831 -15074.02 -15757.021 -3597.9461 -395.62137 909.96764 1146.3054 Loop time of 4.51e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6030 ave 6030 max 6030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105192 ave 105192 max 105192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105192 Ave neighs/atom = 547.875 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7373773226980775419 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7373773226980775419 5.7373773226980775419 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7373773226980775419 5.7373773226980775419 y final -7.7736410696634630213 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7373773226980775419 5.7373773226980775419 y final -7.7736410696634630213 7.7736410696634630213 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7373773226980775419 5.7373773226980775419 y final -7.7736410696634630213 7.7736410696634630213 z final -5.6424465086532231695 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7373773226980775419 5.7373773226980775419 y final -7.7736410696634630213 7.7736410696634630213 z final -5.6424465086532231695 5.6424465086532231695 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7373773226980775419 5.7373773226980775419 y final -7.7736410696634630213 7.7736410696634630213 z final -5.6424465086532231695 5.6424465086532231695 xy final 0.061073932577099365737 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7373773226980775419 5.7373773226980775419 y final -7.7736410696634630213 7.7736410696634630213 z final -5.6424465086532231695 5.6424465086532231695 xy final 0.061073932577099365737 xz final 0.85974458511535856164 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7373773226980775419 5.7373773226980775419 y final -7.7736410696634630213 7.7736410696634630213 z final -5.6424465086532231695 5.6424465086532231695 xy final 0.061073932577099365737 xz final 0.85974458511535856164 yz final -0.13118917628534762509 remap Changing box ... triclinic box = (-5.7373773 -7.7716981 -5.6410362) to (5.7373773 7.7716981 5.6410362) with tilt (0.061058668 0.8595297 -0.13115639) triclinic box = (-5.7373773 -7.7736411 -5.6410362) to (5.7373773 7.7736411 5.6410362) with tilt (0.061058668 0.8595297 -0.13115639) triclinic box = (-5.7373773 -7.7736411 -5.6424465) to (5.7373773 7.7736411 5.6424465) with tilt (0.061058668 0.8595297 -0.13115639) triclinic box = (-5.7373773 -7.7736411 -5.6424465) to (5.7373773 7.7736411 5.6424465) with tilt (0.061073933 0.8595297 -0.13115639) triclinic box = (-5.7373773 -7.7736411 -5.6424465) to (5.7373773 7.7736411 5.6424465) with tilt (0.061073933 0.85974459 -0.13115639) triclinic box = (-5.7373773 -7.7736411 -5.6424465) to (5.7373773 7.7736411 5.6424465) with tilt (0.061073933 0.85974459 -0.13118918) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28903097 grid = 15 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00026566406 estimated relative force accuracy = 8.0003941e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16038 5400 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.37 | 10.37 | 10.37 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 963 0.011462083 -1.8425144 -16128.289 -16826.276 -4303.6474 -402.58859 856.2172 1166.1879 -42.489391 -15917.384 -16606.243 -4247.3697 -397.32405 845.02067 1150.938 Loop time of 4.51e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6006 ave 6006 max 6006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105128 ave 105128 max 105128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105128 Ave neighs/atom = 547.54167 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7388113085322922657 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7388113085322922657 5.7388113085322922657 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7388113085322922657 5.7388113085322922657 y final -7.7755839941997431097 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7388113085322922657 5.7388113085322922657 y final -7.7755839941997431097 7.7755839941997431097 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7388113085322922657 5.7388113085322922657 y final -7.7755839941997431097 7.7755839941997431097 z final -5.6438567677156203928 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7388113085322922657 5.7388113085322922657 y final -7.7755839941997431097 7.7755839941997431097 z final -5.6438567677156203928 5.6438567677156203928 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7388113085322922657 5.7388113085322922657 y final -7.7755839941997431097 7.7755839941997431097 z final -5.6438567677156203928 5.6438567677156203928 xy final 0.061089197244076888504 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7388113085322922657 5.7388113085322922657 y final -7.7755839941997431097 7.7755839941997431097 z final -5.6438567677156203928 5.6438567677156203928 xy final 0.061089197244076888504 xz final 0.85995946754103091969 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7388113085322922657 5.7388113085322922657 y final -7.7755839941997431097 7.7755839941997431097 z final -5.6438567677156203928 5.6438567677156203928 xy final 0.061089197244076888504 xz final 0.85995946754103091969 yz final -0.1312219653821447285 remap Changing box ... triclinic box = (-5.7388113 -7.7736411 -5.6424465) to (5.7388113 7.7736411 5.6424465) with tilt (0.061073933 0.85974459 -0.13118918) triclinic box = (-5.7388113 -7.775584 -5.6424465) to (5.7388113 7.775584 5.6424465) with tilt (0.061073933 0.85974459 -0.13118918) triclinic box = (-5.7388113 -7.775584 -5.6438568) to (5.7388113 7.775584 5.6438568) with tilt (0.061073933 0.85974459 -0.13118918) triclinic box = (-5.7388113 -7.775584 -5.6438568) to (5.7388113 7.775584 5.6438568) with tilt (0.061089197 0.85974459 -0.13118918) triclinic box = (-5.7388113 -7.775584 -5.6438568) to (5.7388113 7.775584 5.6438568) with tilt (0.061089197 0.85995947 -0.13118918) triclinic box = (-5.7388113 -7.775584 -5.6438568) to (5.7388113 7.775584 5.6438568) with tilt (0.061089197 0.85995947 -0.13122197) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28901802 grid = 15 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00026585157 estimated relative force accuracy = 8.006041e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16038 5400 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.37 | 10.37 | 10.37 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 963 0.021980701 -1.8424513 -16981.897 -17686.383 -4960.0718 -404.73446 790.27862 1170.6034 -42.487936 -16759.829 -17455.103 -4895.2103 -399.44185 779.94435 1155.2957 Loop time of 4.3e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6006 ave 6006 max 6006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105060 ave 105060 max 105060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105060 Ave neighs/atom = 547.1875 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7402452943665087659 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7402452943665087659 5.7402452943665087659 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7402452943665087659 5.7402452943665087659 y final -7.7775269187360258627 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7402452943665087659 5.7402452943665087659 y final -7.7775269187360258627 7.7775269187360258627 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7402452943665087659 5.7402452943665087659 y final -7.7775269187360258627 7.7775269187360258627 z final -5.6452670267780185043 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7402452943665087659 5.7402452943665087659 y final -7.7775269187360258627 7.7775269187360258627 z final -5.6452670267780185043 5.6452670267780185043 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7402452943665087659 5.7402452943665087659 y final -7.7775269187360258627 7.7775269187360258627 z final -5.6452670267780185043 5.6452670267780185043 xy final 0.061104461911054425149 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7402452943665087659 5.7402452943665087659 y final -7.7775269187360258627 7.7775269187360258627 z final -5.6452670267780185043 5.6452670267780185043 xy final 0.061104461911054425149 xz final 0.86017434996670338876 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7402452943665087659 5.7402452943665087659 y final -7.7775269187360258627 7.7775269187360258627 z final -5.6452670267780185043 5.6452670267780185043 xy final 0.061104461911054425149 xz final 0.86017434996670338876 yz final -0.13125475447894188741 remap Changing box ... triclinic box = (-5.7402453 -7.775584 -5.6438568) to (5.7402453 7.775584 5.6438568) with tilt (0.061089197 0.85995947 -0.13122197) triclinic box = (-5.7402453 -7.7775269 -5.6438568) to (5.7402453 7.7775269 5.6438568) with tilt (0.061089197 0.85995947 -0.13122197) triclinic box = (-5.7402453 -7.7775269 -5.645267) to (5.7402453 7.7775269 5.645267) with tilt (0.061089197 0.85995947 -0.13122197) triclinic box = (-5.7402453 -7.7775269 -5.645267) to (5.7402453 7.7775269 5.645267) with tilt (0.061104462 0.85995947 -0.13122197) triclinic box = (-5.7402453 -7.7775269 -5.645267) to (5.7402453 7.7775269 5.645267) with tilt (0.061104462 0.86017435 -0.13122197) triclinic box = (-5.7402453 -7.7775269 -5.645267) to (5.7402453 7.7775269 5.645267) with tilt (0.061104462 0.86017435 -0.13125475) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2905664 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023306129 estimated relative force accuracy = 7.0185715e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 963 0.032978564 -1.8423833 -17832.943 -18544.61 -5614.4111 -406.81267 724.17836 1174.9191 -42.486368 -17599.747 -18302.107 -5540.9929 -401.49289 714.70847 1159.555 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6006 ave 6006 max 6006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105000 ave 105000 max 105000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105000 Ave neighs/atom = 546.875 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7416792802007243779 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7416792802007243779 5.7416792802007243779 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7416792802007243779 5.7416792802007243779 y final -7.7794698432723068393 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7416792802007243779 5.7416792802007243779 y final -7.7794698432723068393 7.7794698432723068393 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7416792802007243779 5.7416792802007243779 y final -7.7794698432723068393 7.7794698432723068393 z final -5.6466772858404148394 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7416792802007243779 5.7416792802007243779 y final -7.7794698432723068393 7.7794698432723068393 z final -5.6466772858404148394 5.6466772858404148394 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7416792802007243779 5.7416792802007243779 y final -7.7794698432723068393 7.7794698432723068393 z final -5.6466772858404148394 5.6466772858404148394 xy final 0.061119726578031940978 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7416792802007243779 5.7416792802007243779 y final -7.7794698432723068393 7.7794698432723068393 z final -5.6466772858404148394 5.6466772858404148394 xy final 0.061119726578031940978 xz final 0.86038923239237563578 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7416792802007243779 5.7416792802007243779 y final -7.7794698432723068393 7.7794698432723068393 z final -5.6466772858404148394 5.6466772858404148394 xy final 0.061119726578031940978 xz final 0.86038923239237563578 yz final -0.13128754357573899081 remap Changing box ... triclinic box = (-5.7416793 -7.7775269 -5.645267) to (5.7416793 7.7775269 5.645267) with tilt (0.061104462 0.86017435 -0.13125475) triclinic box = (-5.7416793 -7.7794698 -5.645267) to (5.7416793 7.7794698 5.645267) with tilt (0.061104462 0.86017435 -0.13125475) triclinic box = (-5.7416793 -7.7794698 -5.6466773) to (5.7416793 7.7794698 5.6466773) with tilt (0.061104462 0.86017435 -0.13125475) triclinic box = (-5.7416793 -7.7794698 -5.6466773) to (5.7416793 7.7794698 5.6466773) with tilt (0.061119727 0.86017435 -0.13125475) triclinic box = (-5.7416793 -7.7794698 -5.6466773) to (5.7416793 7.7794698 5.6466773) with tilt (0.061119727 0.86038923 -0.13125475) triclinic box = (-5.7416793 -7.7794698 -5.6466773) to (5.7416793 7.7794698 5.6466773) with tilt (0.061119727 0.86038923 -0.13128754) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29055376 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023322298 estimated relative force accuracy = 7.0234408e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 963 0.044125002 -1.8423106 -18681.891 -19399.776 -6266.3125 -408.86942 658.13 1179.7297 -42.484692 -18437.593 -19146.09 -6184.3696 -403.52274 649.52381 1164.3027 Loop time of 4.51e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6006 ave 6006 max 6006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 104888 ave 104888 max 104888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104888 Ave neighs/atom = 546.29167 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7431132660349408781 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7431132660349408781 5.7431132660349408781 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7431132660349408781 5.7431132660349408781 y final -7.7814127678085887041 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7431132660349408781 5.7431132660349408781 y final -7.7814127678085887041 7.7814127678085887041 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7431132660349408781 5.7431132660349408781 y final -7.7814127678085887041 7.7814127678085887041 z final -5.6480875449028138391 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7431132660349408781 5.7431132660349408781 y final -7.7814127678085887041 7.7814127678085887041 z final -5.6480875449028138391 5.6480875449028138391 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7431132660349408781 5.7431132660349408781 y final -7.7814127678085887041 7.7814127678085887041 z final -5.6480875449028138391 5.6480875449028138391 xy final 0.061134991245009477623 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7431132660349408781 5.7431132660349408781 y final -7.7814127678085887041 7.7814127678085887041 z final -5.6480875449028138391 5.6480875449028138391 xy final 0.061134991245009477623 xz final 0.86060411481804821587 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7431132660349408781 5.7431132660349408781 y final -7.7814127678085887041 7.7814127678085887041 z final -5.6480875449028138391 5.6480875449028138391 xy final 0.061134991245009477623 xz final 0.86060411481804821587 yz final -0.13132033267253614972 remap Changing box ... triclinic box = (-5.7431133 -7.7794698 -5.6466773) to (5.7431133 7.7794698 5.6466773) with tilt (0.061119727 0.86038923 -0.13128754) triclinic box = (-5.7431133 -7.7814128 -5.6466773) to (5.7431133 7.7814128 5.6466773) with tilt (0.061119727 0.86038923 -0.13128754) triclinic box = (-5.7431133 -7.7814128 -5.6480875) to (5.7431133 7.7814128 5.6480875) with tilt (0.061119727 0.86038923 -0.13128754) triclinic box = (-5.7431133 -7.7814128 -5.6480875) to (5.7431133 7.7814128 5.6480875) with tilt (0.061134991 0.86038923 -0.13128754) triclinic box = (-5.7431133 -7.7814128 -5.6480875) to (5.7431133 7.7814128 5.6480875) with tilt (0.061134991 0.86060411 -0.13128754) triclinic box = (-5.7431133 -7.7814128 -5.6480875) to (5.7431133 7.7814128 5.6480875) with tilt (0.061134991 0.86060411 -0.13132033) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29054112 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023338476 estimated relative force accuracy = 7.0283128e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 963 0.055271675 -1.8422317 -19528.58 -20252.59 -6915.3061 -411.40031 591.81196 1185.3012 -42.482872 -19273.21 -19987.752 -6824.8765 -406.02054 584.073 1169.8013 Loop time of 5.41e-07 on 1 procs for 0 steps with 192 atoms 184.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.41e-07 | | |100.00 Nlocal: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6006 ave 6006 max 6006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 104824 ave 104824 max 104824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104824 Ave neighs/atom = 545.95833 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7445472518691573782 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7445472518691573782 5.7445472518691573782 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7445472518691573782 5.7445472518691573782 y final -7.7833556923448714571 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7445472518691573782 5.7445472518691573782 y final -7.7833556923448714571 7.7833556923448714571 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7445472518691573782 5.7445472518691573782 y final -7.7833556923448714571 7.7833556923448714571 z final -5.6494978039652119506 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7445472518691573782 5.7445472518691573782 y final -7.7833556923448714571 7.7833556923448714571 z final -5.6494978039652119506 5.6494978039652119506 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7445472518691573782 5.7445472518691573782 y final -7.7833556923448714571 7.7833556923448714571 z final -5.6494978039652119506 5.6494978039652119506 xy final 0.061150255911987014268 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7445472518691573782 5.7445472518691573782 y final -7.7833556923448714571 7.7833556923448714571 z final -5.6494978039652119506 5.6494978039652119506 xy final 0.061150255911987014268 xz final 0.86081899724372068494 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7445472518691573782 5.7445472518691573782 y final -7.7833556923448714571 7.7833556923448714571 z final -5.6494978039652119506 5.6494978039652119506 xy final 0.061150255911987014268 xz final 0.86081899724372068494 yz final -0.13135312176933330863 remap Changing box ... triclinic box = (-5.7445473 -7.7814128 -5.6480875) to (5.7445473 7.7814128 5.6480875) with tilt (0.061134991 0.86060411 -0.13132033) triclinic box = (-5.7445473 -7.7833557 -5.6480875) to (5.7445473 7.7833557 5.6480875) with tilt (0.061134991 0.86060411 -0.13132033) triclinic box = (-5.7445473 -7.7833557 -5.6494978) to (5.7445473 7.7833557 5.6494978) with tilt (0.061134991 0.86060411 -0.13132033) triclinic box = (-5.7445473 -7.7833557 -5.6494978) to (5.7445473 7.7833557 5.6494978) with tilt (0.061150256 0.86060411 -0.13132033) triclinic box = (-5.7445473 -7.7833557 -5.6494978) to (5.7445473 7.7833557 5.6494978) with tilt (0.061150256 0.860819 -0.13132033) triclinic box = (-5.7445473 -7.7833557 -5.6494978) to (5.7445473 7.7833557 5.6494978) with tilt (0.061150256 0.860819 -0.13135312) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29052848 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023354664 estimated relative force accuracy = 7.0331876e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 963 0.066419346 -1.8421499 -20373.15 -21103.312 -7562.6554 -413.43914 525.71082 1189.9721 -42.480986 -20106.736 -20827.35 -7463.7606 -408.03271 518.83624 1174.4112 Loop time of 6.41e-07 on 1 procs for 0 steps with 192 atoms 156.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6006 ave 6006 max 6006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 104728 ave 104728 max 104728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104728 Ave neighs/atom = 545.45833 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.745981237703372102 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.745981237703372102 5.745981237703372102 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.745981237703372102 5.745981237703372102 y final -7.7852986168811524337 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.745981237703372102 5.745981237703372102 y final -7.7852986168811524337 7.7852986168811524337 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.745981237703372102 5.745981237703372102 y final -7.7852986168811524337 7.7852986168811524337 z final -5.6509080630276082857 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.745981237703372102 5.745981237703372102 y final -7.7852986168811524337 7.7852986168811524337 z final -5.6509080630276082857 5.6509080630276082857 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.745981237703372102 5.745981237703372102 y final -7.7852986168811524337 7.7852986168811524337 z final -5.6509080630276082857 5.6509080630276082857 xy final 0.061165520578964537035 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.745981237703372102 5.745981237703372102 y final -7.7852986168811524337 7.7852986168811524337 z final -5.6509080630276082857 5.6509080630276082857 xy final 0.061165520578964537035 xz final 0.86103387966939293197 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.745981237703372102 5.745981237703372102 y final -7.7852986168811524337 7.7852986168811524337 z final -5.6509080630276082857 5.6509080630276082857 xy final 0.061165520578964537035 xz final 0.86103387966939293197 yz final -0.13138591086613041203 remap Changing box ... triclinic box = (-5.7459812 -7.7833557 -5.6494978) to (5.7459812 7.7833557 5.6494978) with tilt (0.061150256 0.860819 -0.13135312) triclinic box = (-5.7459812 -7.7852986 -5.6494978) to (5.7459812 7.7852986 5.6494978) with tilt (0.061150256 0.860819 -0.13135312) triclinic box = (-5.7459812 -7.7852986 -5.6509081) to (5.7459812 7.7852986 5.6509081) with tilt (0.061150256 0.860819 -0.13135312) triclinic box = (-5.7459812 -7.7852986 -5.6509081) to (5.7459812 7.7852986 5.6509081) with tilt (0.061165521 0.860819 -0.13135312) triclinic box = (-5.7459812 -7.7852986 -5.6509081) to (5.7459812 7.7852986 5.6509081) with tilt (0.061165521 0.86103388 -0.13135312) triclinic box = (-5.7459812 -7.7852986 -5.6509081) to (5.7459812 7.7852986 5.6509081) with tilt (0.061165521 0.86103388 -0.13138591) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29051584 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002337086 estimated relative force accuracy = 7.0380652e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 963 0.077569036 -1.8420645 -21215.44 -21952.242 -8208.113 -415.87071 459.53827 1195.3509 -42.479018 -20938.011 -21665.178 -8100.7777 -410.43248 453.52901 1179.7196 Loop time of 4.51e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5988 ave 5988 max 5988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 104648 ave 104648 max 104648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104648 Ave neighs/atom = 545.04167 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7474152235375886022 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7474152235375886022 5.7474152235375886022 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7474152235375886022 5.7474152235375886022 y final -7.7872415414174342985 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7474152235375886022 5.7474152235375886022 y final -7.7872415414174342985 7.7872415414174342985 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7474152235375886022 5.7474152235375886022 y final -7.7872415414174342985 7.7872415414174342985 z final -5.6523183220900063972 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7474152235375886022 5.7474152235375886022 y final -7.7872415414174342985 7.7872415414174342985 z final -5.6523183220900063972 5.6523183220900063972 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7474152235375886022 5.7474152235375886022 y final -7.7872415414174342985 7.7872415414174342985 z final -5.6523183220900063972 5.6523183220900063972 xy final 0.06118078524594207368 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7474152235375886022 5.7474152235375886022 y final -7.7872415414174342985 7.7872415414174342985 z final -5.6523183220900063972 5.6523183220900063972 xy final 0.06118078524594207368 xz final 0.86124876209506551206 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7474152235375886022 5.7474152235375886022 y final -7.7872415414174342985 7.7872415414174342985 z final -5.6523183220900063972 5.6523183220900063972 xy final 0.06118078524594207368 xz final 0.86124876209506551206 yz final -0.13141869996292757095 remap Changing box ... triclinic box = (-5.7474152 -7.7852986 -5.6509081) to (5.7474152 7.7852986 5.6509081) with tilt (0.061165521 0.86103388 -0.13138591) triclinic box = (-5.7474152 -7.7872415 -5.6509081) to (5.7474152 7.7872415 5.6509081) with tilt (0.061165521 0.86103388 -0.13138591) triclinic box = (-5.7474152 -7.7872415 -5.6523183) to (5.7474152 7.7872415 5.6523183) with tilt (0.061165521 0.86103388 -0.13138591) triclinic box = (-5.7474152 -7.7872415 -5.6523183) to (5.7474152 7.7872415 5.6523183) with tilt (0.061180785 0.86103388 -0.13138591) triclinic box = (-5.7474152 -7.7872415 -5.6523183) to (5.7474152 7.7872415 5.6523183) with tilt (0.061180785 0.86124876 -0.13138591) triclinic box = (-5.7474152 -7.7872415 -5.6523183) to (5.7474152 7.7872415 5.6523183) with tilt (0.061180785 0.86124876 -0.1314187) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29050321 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023387066 estimated relative force accuracy = 7.0429455e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 963 0.088718439 -1.8419773 -22055.646 -22799.781 -8852.6341 -417.79792 393.91162 1199.8901 -42.477006 -21767.231 -22501.634 -8736.8705 -412.33449 388.76054 1184.1995 Loop time of 4.7e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5988 ave 5988 max 5988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 104586 ave 104586 max 104586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104586 Ave neighs/atom = 544.71875 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7488492093718051024 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7488492093718051024 5.7488492093718051024 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7488492093718051024 5.7488492093718051024 y final -7.7891844659537170514 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7488492093718051024 5.7488492093718051024 y final -7.7891844659537170514 7.7891844659537170514 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7488492093718051024 5.7488492093718051024 y final -7.7891844659537170514 7.7891844659537170514 z final -5.6537285811524045087 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7488492093718051024 5.7488492093718051024 y final -7.7891844659537170514 7.7891844659537170514 z final -5.6537285811524045087 5.6537285811524045087 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7488492093718051024 5.7488492093718051024 y final -7.7891844659537170514 7.7891844659537170514 z final -5.6537285811524045087 5.6537285811524045087 xy final 0.061196049912919610325 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7488492093718051024 5.7488492093718051024 y final -7.7891844659537170514 7.7891844659537170514 z final -5.6537285811524045087 5.6537285811524045087 xy final 0.061196049912919610325 xz final 0.86146364452073798113 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7488492093718051024 5.7488492093718051024 y final -7.7891844659537170514 7.7891844659537170514 z final -5.6537285811524045087 5.6537285811524045087 xy final 0.061196049912919610325 xz final 0.86146364452073798113 yz final -0.1314514890597247021 remap Changing box ... triclinic box = (-5.7488492 -7.7872415 -5.6523183) to (5.7488492 7.7872415 5.6523183) with tilt (0.061180785 0.86124876 -0.1314187) triclinic box = (-5.7488492 -7.7891845 -5.6523183) to (5.7488492 7.7891845 5.6523183) with tilt (0.061180785 0.86124876 -0.1314187) triclinic box = (-5.7488492 -7.7891845 -5.6537286) to (5.7488492 7.7891845 5.6537286) with tilt (0.061180785 0.86124876 -0.1314187) triclinic box = (-5.7488492 -7.7891845 -5.6537286) to (5.7488492 7.7891845 5.6537286) with tilt (0.06119605 0.86124876 -0.1314187) triclinic box = (-5.7488492 -7.7891845 -5.6537286) to (5.7488492 7.7891845 5.6537286) with tilt (0.06119605 0.86146364 -0.1314187) triclinic box = (-5.7488492 -7.7891845 -5.6537286) to (5.7488492 7.7891845 5.6537286) with tilt (0.06119605 0.86146364 -0.13145149) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28892743 grid = 15 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00026716704 estimated relative force accuracy = 8.045656e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16038 5400 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.37 | 10.37 | 10.37 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 963 0.099869941 -1.8418867 -22893.503 -23645.255 -9495.2219 -419.9474 328.50965 1204.2673 -42.474918 -22594.131 -23336.053 -9371.0554 -414.45586 324.21382 1188.5194 Loop time of 4.81e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5988 ave 5988 max 5988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 104524 ave 104524 max 104524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104524 Ave neighs/atom = 544.39583 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7502831952060207144 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7502831952060207144 5.7502831952060207144 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7502831952060207144 5.7502831952060207144 y final -7.791127390489998028 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7502831952060207144 5.7502831952060207144 y final -7.791127390489998028 7.791127390489998028 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7502831952060207144 5.7502831952060207144 y final -7.791127390489998028 7.791127390489998028 z final -5.655138840214801732 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7502831952060207144 5.7502831952060207144 y final -7.791127390489998028 7.791127390489998028 z final -5.655138840214801732 5.655138840214801732 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7502831952060207144 5.7502831952060207144 y final -7.791127390489998028 7.791127390489998028 z final -5.655138840214801732 5.655138840214801732 xy final 0.061211314579897133092 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7502831952060207144 5.7502831952060207144 y final -7.791127390489998028 7.791127390489998028 z final -5.655138840214801732 5.655138840214801732 xy final 0.061211314579897133092 xz final 0.86167852694641022815 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7502831952060207144 5.7502831952060207144 y final -7.791127390489998028 7.791127390489998028 z final -5.655138840214801732 5.655138840214801732 xy final 0.061211314579897133092 xz final 0.86167852694641022815 yz final -0.13148427815652183326 remap Changing box ... triclinic box = (-5.7502832 -7.7891845 -5.6537286) to (5.7502832 7.7891845 5.6537286) with tilt (0.06119605 0.86146364 -0.13145149) triclinic box = (-5.7502832 -7.7911274 -5.6537286) to (5.7502832 7.7911274 5.6537286) with tilt (0.06119605 0.86146364 -0.13145149) triclinic box = (-5.7502832 -7.7911274 -5.6551388) to (5.7502832 7.7911274 5.6551388) with tilt (0.06119605 0.86146364 -0.13145149) triclinic box = (-5.7502832 -7.7911274 -5.6551388) to (5.7502832 7.7911274 5.6551388) with tilt (0.061211315 0.86146364 -0.13145149) triclinic box = (-5.7502832 -7.7911274 -5.6551388) to (5.7502832 7.7911274 5.6551388) with tilt (0.061211315 0.86167853 -0.13145149) triclinic box = (-5.7502832 -7.7911274 -5.6551388) to (5.7502832 7.7911274 5.6551388) with tilt (0.061211315 0.86167853 -0.13148428) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29047794 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023419505 estimated relative force accuracy = 7.0527145e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 963 0.1110216 -1.8417922 -23729.656 -24489.181 -10135.468 -421.86868 262.37292 1208.4009 -42.472737 -23419.35 -24168.942 -10002.929 -416.35202 258.94194 1192.599 Loop time of 4.41e-07 on 1 procs for 0 steps with 192 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 | | 4.41e-07 | | |100.00 Nlocal: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5988 ave 5988 max 5988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 104448 ave 104448 max 104448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104448 Ave neighs/atom = 544 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7517171810402372145 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7517171810402372145 5.7517171810402372145 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7517171810402372145 5.7517171810402372145 y final -7.7930703150262798928 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7517171810402372145 5.7517171810402372145 y final -7.7930703150262798928 7.7930703150262798928 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7517171810402372145 5.7517171810402372145 y final -7.7930703150262798928 7.7930703150262798928 z final -5.6565490992771998435 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7517171810402372145 5.7517171810402372145 y final -7.7930703150262798928 7.7930703150262798928 z final -5.6565490992771998435 5.6565490992771998435 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7517171810402372145 5.7517171810402372145 y final -7.7930703150262798928 7.7930703150262798928 z final -5.6565490992771998435 5.6565490992771998435 xy final 0.061226579246874662799 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7517171810402372145 5.7517171810402372145 y final -7.7930703150262798928 7.7930703150262798928 z final -5.6565490992771998435 5.6565490992771998435 xy final 0.061226579246874662799 xz final 0.86189340937208280824 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7517171810402372145 5.7517171810402372145 y final -7.7930703150262798928 7.7930703150262798928 z final -5.6565490992771998435 5.6565490992771998435 xy final 0.061226579246874662799 xz final 0.86189340937208280824 yz final -0.13151706725331899217 remap Changing box ... triclinic box = (-5.7517172 -7.7911274 -5.6551388) to (5.7517172 7.7911274 5.6551388) with tilt (0.061211315 0.86167853 -0.13148428) triclinic box = (-5.7517172 -7.7930703 -5.6551388) to (5.7517172 7.7930703 5.6551388) with tilt (0.061211315 0.86167853 -0.13148428) triclinic box = (-5.7517172 -7.7930703 -5.6565491) to (5.7517172 7.7930703 5.6565491) with tilt (0.061211315 0.86167853 -0.13148428) triclinic box = (-5.7517172 -7.7930703 -5.6565491) to (5.7517172 7.7930703 5.6565491) with tilt (0.061226579 0.86167853 -0.13148428) triclinic box = (-5.7517172 -7.7930703 -5.6565491) to (5.7517172 7.7930703 5.6565491) with tilt (0.061226579 0.86189341 -0.13148428) triclinic box = (-5.7517172 -7.7930703 -5.6565491) to (5.7517172 7.7930703 5.6565491) with tilt (0.061226579 0.86189341 -0.13151707) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29046531 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023435739 estimated relative force accuracy = 7.0576032e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 963 0.12217417 -1.8416933 -24563.448 -25330.63 -10773.908 -424.01524 196.71238 1212.8456 -42.470457 -24242.238 -24999.389 -10633.021 -418.47051 194.14002 1196.9856 Loop time of 4.81e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5988 ave 5988 max 5988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 104376 ave 104376 max 104376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104376 Ave neighs/atom = 543.625 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7531511668744519383 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7531511668744519383 5.7531511668744519383 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7531511668744519383 5.7531511668744519383 y final -7.7950132395625608694 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7531511668744519383 5.7531511668744519383 y final -7.7950132395625608694 7.7950132395625608694 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7531511668744519383 5.7531511668744519383 y final -7.7950132395625608694 7.7950132395625608694 z final -5.6579593583395970668 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7531511668744519383 5.7531511668744519383 y final -7.7950132395625608694 7.7950132395625608694 z final -5.6579593583395970668 5.6579593583395970668 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7531511668744519383 5.7531511668744519383 y final -7.7950132395625608694 7.7950132395625608694 z final -5.6579593583395970668 5.6579593583395970668 xy final 0.061241843913852185566 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7531511668744519383 5.7531511668744519383 y final -7.7950132395625608694 7.7950132395625608694 z final -5.6579593583395970668 5.6579593583395970668 xy final 0.061241843913852185566 xz final 0.86210829179775505526 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7531511668744519383 5.7531511668744519383 y final -7.7950132395625608694 7.7950132395625608694 z final -5.6579593583395970668 5.6579593583395970668 xy final 0.061241843913852185566 xz final 0.86210829179775505526 yz final -0.13154985635011609557 remap Changing box ... triclinic box = (-5.7531512 -7.7930703 -5.6565491) to (5.7531512 7.7930703 5.6565491) with tilt (0.061226579 0.86189341 -0.13151707) triclinic box = (-5.7531512 -7.7950132 -5.6565491) to (5.7531512 7.7950132 5.6565491) with tilt (0.061226579 0.86189341 -0.13151707) triclinic box = (-5.7531512 -7.7950132 -5.6579594) to (5.7531512 7.7950132 5.6579594) with tilt (0.061226579 0.86189341 -0.13151707) triclinic box = (-5.7531512 -7.7950132 -5.6579594) to (5.7531512 7.7950132 5.6579594) with tilt (0.061241844 0.86189341 -0.13151707) triclinic box = (-5.7531512 -7.7950132 -5.6579594) to (5.7531512 7.7950132 5.6579594) with tilt (0.061241844 0.86210829 -0.13151707) triclinic box = (-5.7531512 -7.7950132 -5.6579594) to (5.7531512 7.7950132 5.6579594) with tilt (0.061241844 0.86210829 -0.13154986) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29045268 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023451982 estimated relative force accuracy = 7.0624946e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 963 0.13332729 -1.8415904 -25394.935 -26169.978 -11410.362 -426.1682 131.08483 1217.5112 -42.468084 -25062.852 -25827.76 -11261.152 -420.59531 129.37067 1201.5901 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5988 ave 5988 max 5988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 104304 ave 104304 max 104304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104304 Ave neighs/atom = 543.25 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7545851527086684385 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7545851527086684385 5.7545851527086684385 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7545851527086684385 5.7545851527086684385 y final -7.7969561640988436224 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7545851527086684385 5.7545851527086684385 y final -7.7969561640988436224 7.7969561640988436224 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7545851527086684385 5.7545851527086684385 y final -7.7969561640988436224 7.7969561640988436224 z final -5.6593696174019951783 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7545851527086684385 5.7545851527086684385 y final -7.7969561640988436224 7.7969561640988436224 z final -5.6593696174019951783 5.6593696174019951783 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7545851527086684385 5.7545851527086684385 y final -7.7969561640988436224 7.7969561640988436224 z final -5.6593696174019951783 5.6593696174019951783 xy final 0.061257108580829722211 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7545851527086684385 5.7545851527086684385 y final -7.7969561640988436224 7.7969561640988436224 z final -5.6593696174019951783 5.6593696174019951783 xy final 0.061257108580829722211 xz final 0.86232317422342752433 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7545851527086684385 5.7545851527086684385 y final -7.7969561640988436224 7.7969561640988436224 z final -5.6593696174019951783 5.6593696174019951783 xy final 0.061257108580829722211 xz final 0.86232317422342752433 yz final -0.13158264544691325448 remap Changing box ... triclinic box = (-5.7545852 -7.7950132 -5.6579594) to (5.7545852 7.7950132 5.6579594) with tilt (0.061241844 0.86210829 -0.13154986) triclinic box = (-5.7545852 -7.7969562 -5.6579594) to (5.7545852 7.7969562 5.6579594) with tilt (0.061241844 0.86210829 -0.13154986) triclinic box = (-5.7545852 -7.7969562 -5.6593696) to (5.7545852 7.7969562 5.6593696) with tilt (0.061241844 0.86210829 -0.13154986) triclinic box = (-5.7545852 -7.7969562 -5.6593696) to (5.7545852 7.7969562 5.6593696) with tilt (0.061257109 0.86210829 -0.13154986) triclinic box = (-5.7545852 -7.7969562 -5.6593696) to (5.7545852 7.7969562 5.6593696) with tilt (0.061257109 0.86232317 -0.13154986) triclinic box = (-5.7545852 -7.7969562 -5.6593696) to (5.7545852 7.7969562 5.6593696) with tilt (0.061257109 0.86232317 -0.13158265) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29044005 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023468234 estimated relative force accuracy = 7.0673889e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 963 0.14448173 -1.8414837 -26223.733 -27007.714 -12045.152 -428.15986 65.603113 1221.8271 -42.465624 -25880.812 -26654.541 -11887.641 -422.56093 64.745239 1205.8495 Loop time of 4.51e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5988 ave 5988 max 5988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 104220 ave 104220 max 104220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104220 Ave neighs/atom = 542.8125 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7560191385428849387 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7560191385428849387 5.7560191385428849387 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7560191385428849387 5.7560191385428849387 y final -7.7988990886351254872 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7560191385428849387 5.7560191385428849387 y final -7.7988990886351254872 7.7988990886351254872 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7560191385428849387 5.7560191385428849387 y final -7.7988990886351254872 7.7988990886351254872 z final -5.6607798764643932898 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7560191385428849387 5.7560191385428849387 y final -7.7988990886351254872 7.7988990886351254872 z final -5.6607798764643932898 5.6607798764643932898 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7560191385428849387 5.7560191385428849387 y final -7.7988990886351254872 7.7988990886351254872 z final -5.6607798764643932898 5.6607798764643932898 xy final 0.061272373247807258856 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7560191385428849387 5.7560191385428849387 y final -7.7988990886351254872 7.7988990886351254872 z final -5.6607798764643932898 5.6607798764643932898 xy final 0.061272373247807258856 xz final 0.8625380566490999934 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7560191385428849387 5.7560191385428849387 y final -7.7988990886351254872 7.7988990886351254872 z final -5.6607798764643932898 5.6607798764643932898 xy final 0.061272373247807258856 xz final 0.8625380566490999934 yz final -0.1316154345437104134 remap Changing box ... triclinic box = (-5.7560191 -7.7969562 -5.6593696) to (5.7560191 7.7969562 5.6593696) with tilt (0.061257109 0.86232317 -0.13158265) triclinic box = (-5.7560191 -7.7988991 -5.6593696) to (5.7560191 7.7988991 5.6593696) with tilt (0.061257109 0.86232317 -0.13158265) triclinic box = (-5.7560191 -7.7988991 -5.6607799) to (5.7560191 7.7988991 5.6607799) with tilt (0.061257109 0.86232317 -0.13158265) triclinic box = (-5.7560191 -7.7988991 -5.6607799) to (5.7560191 7.7988991 5.6607799) with tilt (0.061272373 0.86232317 -0.13158265) triclinic box = (-5.7560191 -7.7988991 -5.6607799) to (5.7560191 7.7988991 5.6607799) with tilt (0.061272373 0.86253806 -0.13158265) triclinic box = (-5.7560191 -7.7988991 -5.6607799) to (5.7560191 7.7988991 5.6607799) with tilt (0.061272373 0.86253806 -0.13161543) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29042742 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023484495 estimated relative force accuracy = 7.0722859e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 963 0.15563697 -1.8413737 -27050.471 -27843.401 -12678.126 -430.08366 0.16110754 1226.1846 -42.463086 -26696.739 -27479.3 -12512.337 -424.45957 0.15900078 1210.1501 Loop time of 4.51e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5988 ave 5988 max 5988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 104116 ave 104116 max 104116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104116 Ave neighs/atom = 542.27083 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7574531243770996625 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7574531243770996625 5.7574531243770996625 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7574531243770996625 5.7574531243770996625 y final -7.8008420131714064638 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7574531243770996625 5.7574531243770996625 y final -7.8008420131714064638 7.8008420131714064638 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7574531243770996625 5.7574531243770996625 y final -7.8008420131714064638 7.8008420131714064638 z final -5.6621901355267905132 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7574531243770996625 5.7574531243770996625 y final -7.8008420131714064638 7.8008420131714064638 z final -5.6621901355267905132 5.6621901355267905132 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7574531243770996625 5.7574531243770996625 y final -7.8008420131714064638 7.8008420131714064638 z final -5.6621901355267905132 5.6621901355267905132 xy final 0.061287637914784781623 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7574531243770996625 5.7574531243770996625 y final -7.8008420131714064638 7.8008420131714064638 z final -5.6621901355267905132 5.6621901355267905132 xy final 0.061287637914784781623 xz final 0.86275293907477235145 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7574531243770996625 5.7574531243770996625 y final -7.8008420131714064638 7.8008420131714064638 z final -5.6621901355267905132 5.6621901355267905132 xy final 0.061287637914784781623 xz final 0.86275293907477235145 yz final -0.1316482236405075168 remap Changing box ... triclinic box = (-5.7574531 -7.7988991 -5.6607799) to (5.7574531 7.7988991 5.6607799) with tilt (0.061272373 0.86253806 -0.13161543) triclinic box = (-5.7574531 -7.800842 -5.6607799) to (5.7574531 7.800842 5.6607799) with tilt (0.061272373 0.86253806 -0.13161543) triclinic box = (-5.7574531 -7.800842 -5.6621901) to (5.7574531 7.800842 5.6621901) with tilt (0.061272373 0.86253806 -0.13161543) triclinic box = (-5.7574531 -7.800842 -5.6621901) to (5.7574531 7.800842 5.6621901) with tilt (0.061287638 0.86253806 -0.13161543) triclinic box = (-5.7574531 -7.800842 -5.6621901) to (5.7574531 7.800842 5.6621901) with tilt (0.061287638 0.86275294 -0.13161543) triclinic box = (-5.7574531 -7.800842 -5.6621901) to (5.7574531 7.800842 5.6621901) with tilt (0.061287638 0.86275294 -0.13164822) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29041479 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023500765 estimated relative force accuracy = 7.0771856e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 963 0.16679293 -1.8412591 -27875.53 -28676.7 -13308.54 -432.21975 -65.259075 1230.9068 -42.460444 -27511.009 -28301.703 -13134.508 -426.56772 -64.4057 1214.8105 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5988 ave 5988 max 5988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 104060 ave 104060 max 104060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104060 Ave neighs/atom = 541.97917 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7588871102113161626 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7588871102113161626 5.7588871102113161626 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7588871102113161626 5.7588871102113161626 y final -7.8027849377076892168 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7588871102113161626 5.7588871102113161626 y final -7.8027849377076892168 7.8027849377076892168 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7588871102113161626 5.7588871102113161626 y final -7.8027849377076892168 7.8027849377076892168 z final -5.6636003945891886246 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7588871102113161626 5.7588871102113161626 y final -7.8027849377076892168 7.8027849377076892168 z final -5.6636003945891886246 5.6636003945891886246 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7588871102113161626 5.7588871102113161626 y final -7.8027849377076892168 7.8027849377076892168 z final -5.6636003945891886246 5.6636003945891886246 xy final 0.061302902581762318268 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7588871102113161626 5.7588871102113161626 y final -7.8027849377076892168 7.8027849377076892168 z final -5.6636003945891886246 5.6636003945891886246 xy final 0.061302902581762318268 xz final 0.86296782150044482051 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7588871102113161626 5.7588871102113161626 y final -7.8027849377076892168 7.8027849377076892168 z final -5.6636003945891886246 5.6636003945891886246 xy final 0.061302902581762318268 xz final 0.86296782150044482051 yz final -0.13168101273730467571 remap Changing box ... triclinic box = (-5.7588871 -7.800842 -5.6621901) to (5.7588871 7.800842 5.6621901) with tilt (0.061287638 0.86275294 -0.13164822) triclinic box = (-5.7588871 -7.8027849 -5.6621901) to (5.7588871 7.8027849 5.6621901) with tilt (0.061287638 0.86275294 -0.13164822) triclinic box = (-5.7588871 -7.8027849 -5.6636004) to (5.7588871 7.8027849 5.6636004) with tilt (0.061287638 0.86275294 -0.13164822) triclinic box = (-5.7588871 -7.8027849 -5.6636004) to (5.7588871 7.8027849 5.6636004) with tilt (0.061302903 0.86275294 -0.13164822) triclinic box = (-5.7588871 -7.8027849 -5.6636004) to (5.7588871 7.8027849 5.6636004) with tilt (0.061302903 0.86296782 -0.13164822) triclinic box = (-5.7588871 -7.8027849 -5.6636004) to (5.7588871 7.8027849 5.6636004) with tilt (0.061302903 0.86296782 -0.13168101) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29040216 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023517045 estimated relative force accuracy = 7.0820882e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 963 0.1779498 -1.8411417 -28698.667 -29508.363 -13937.678 -434.38115 -130.72353 1235.1754 -42.457737 -28323.382 -29122.49 -13755.419 -428.70087 -129.0141 1219.0234 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5988 ave 5988 max 5988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 103988 ave 103988 max 103988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103988 Ave neighs/atom = 541.60417 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7603210960455326628 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7603210960455326628 5.7603210960455326628 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7603210960455326628 5.7603210960455326628 y final -7.8047278622439710816 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7603210960455326628 5.7603210960455326628 y final -7.8047278622439710816 7.8047278622439710816 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7603210960455326628 5.7603210960455326628 y final -7.8047278622439710816 7.8047278622439710816 z final -5.6650106536515867361 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7603210960455326628 5.7603210960455326628 y final -7.8047278622439710816 7.8047278622439710816 z final -5.6650106536515867361 5.6650106536515867361 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7603210960455326628 5.7603210960455326628 y final -7.8047278622439710816 7.8047278622439710816 z final -5.6650106536515867361 5.6650106536515867361 xy final 0.061318167248739854913 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7603210960455326628 5.7603210960455326628 y final -7.8047278622439710816 7.8047278622439710816 z final -5.6650106536515867361 5.6650106536515867361 xy final 0.061318167248739854913 xz final 0.86318270392611728958 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7603210960455326628 5.7603210960455326628 y final -7.8047278622439710816 7.8047278622439710816 z final -5.6650106536515867361 5.6650106536515867361 xy final 0.061318167248739854913 xz final 0.86318270392611728958 yz final -0.13171380183410180686 remap Changing box ... triclinic box = (-5.7603211 -7.8027849 -5.6636004) to (5.7603211 7.8027849 5.6636004) with tilt (0.061302903 0.86296782 -0.13168101) triclinic box = (-5.7603211 -7.8047279 -5.6636004) to (5.7603211 7.8047279 5.6636004) with tilt (0.061302903 0.86296782 -0.13168101) triclinic box = (-5.7603211 -7.8047279 -5.6650107) to (5.7603211 7.8047279 5.6650107) with tilt (0.061302903 0.86296782 -0.13168101) triclinic box = (-5.7603211 -7.8047279 -5.6650107) to (5.7603211 7.8047279 5.6650107) with tilt (0.061318167 0.86296782 -0.13168101) triclinic box = (-5.7603211 -7.8047279 -5.6650107) to (5.7603211 7.8047279 5.6650107) with tilt (0.061318167 0.8631827 -0.13168101) triclinic box = (-5.7603211 -7.8047279 -5.6650107) to (5.7603211 7.8047279 5.6650107) with tilt (0.061318167 0.8631827 -0.1317138) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29038954 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023533334 estimated relative force accuracy = 7.0869935e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 963 0.1891077 -1.8410186 -29517.712 -30338.157 -14564.944 -436.76695 -196.18412 1239.4673 -42.454898 -29131.717 -29941.433 -14374.482 -431.05546 -193.61867 1223.2592 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5988 ave 5988 max 5988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 103892 ave 103892 max 103892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103892 Ave neighs/atom = 541.10417 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7617550818797482748 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7617550818797482748 5.7617550818797482748 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7617550818797482748 5.7617550818797482748 y final -7.8066707867802520582 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7617550818797482748 5.7617550818797482748 y final -7.8066707867802520582 7.8066707867802520582 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7617550818797482748 5.7617550818797482748 y final -7.8066707867802520582 7.8066707867802520582 z final -5.6664209127139830713 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7617550818797482748 5.7617550818797482748 y final -7.8066707867802520582 7.8066707867802520582 z final -5.6664209127139830713 5.6664209127139830713 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7617550818797482748 5.7617550818797482748 y final -7.8066707867802520582 7.8066707867802520582 z final -5.6664209127139830713 5.6664209127139830713 xy final 0.061333431915717370742 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7617550818797482748 5.7617550818797482748 y final -7.8066707867802520582 7.8066707867802520582 z final -5.6664209127139830713 5.6664209127139830713 xy final 0.061333431915717370742 xz final 0.86339758635178964763 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7617550818797482748 5.7617550818797482748 y final -7.8066707867802520582 7.8066707867802520582 z final -5.6664209127139830713 5.6664209127139830713 xy final 0.061333431915717370742 xz final 0.86339758635178964763 yz final -0.13174659093089893802 remap Changing box ... triclinic box = (-5.7617551 -7.8047279 -5.6650107) to (5.7617551 7.8047279 5.6650107) with tilt (0.061318167 0.8631827 -0.1317138) triclinic box = (-5.7617551 -7.8066708 -5.6650107) to (5.7617551 7.8066708 5.6650107) with tilt (0.061318167 0.8631827 -0.1317138) triclinic box = (-5.7617551 -7.8066708 -5.6664209) to (5.7617551 7.8066708 5.6664209) with tilt (0.061318167 0.8631827 -0.1317138) triclinic box = (-5.7617551 -7.8066708 -5.6664209) to (5.7617551 7.8066708 5.6664209) with tilt (0.061333432 0.8631827 -0.1317138) triclinic box = (-5.7617551 -7.8066708 -5.6664209) to (5.7617551 7.8066708 5.6664209) with tilt (0.061333432 0.86339759 -0.1317138) triclinic box = (-5.7617551 -7.8066708 -5.6664209) to (5.7617551 7.8066708 5.6664209) with tilt (0.061333432 0.86339759 -0.13174659) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28881107 grid = 15 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00026886578 estimated relative force accuracy = 8.0968132e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16038 5400 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.37 | 10.37 | 10.37 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 963 0.20026587 -1.8408936 -30336.304 -31165.696 -15190.106 -438.78129 -261.1288 1243.9224 -42.452014 -29939.605 -30758.151 -14991.469 -433.04347 -257.71409 1227.6559 Loop time of 4.81e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5988 ave 5988 max 5988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 103768 ave 103768 max 103768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103768 Ave neighs/atom = 540.45833 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.763189067713964775 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.763189067713964775 5.763189067713964775 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.763189067713964775 5.763189067713964775 y final -7.8086137113165348111 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.763189067713964775 5.763189067713964775 y final -7.8086137113165348111 7.8086137113165348111 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.763189067713964775 5.763189067713964775 y final -7.8086137113165348111 7.8086137113165348111 z final -5.667831171776382071 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.763189067713964775 5.763189067713964775 y final -7.8086137113165348111 7.8086137113165348111 z final -5.667831171776382071 5.667831171776382071 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.763189067713964775 5.763189067713964775 y final -7.8086137113165348111 7.8086137113165348111 z final -5.667831171776382071 5.667831171776382071 xy final 0.061348696582694907387 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.763189067713964775 5.763189067713964775 y final -7.8086137113165348111 7.8086137113165348111 z final -5.667831171776382071 5.667831171776382071 xy final 0.061348696582694907387 xz final 0.8636124687774621167 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.763189067713964775 5.763189067713964775 y final -7.8086137113165348111 7.8086137113165348111 z final -5.667831171776382071 5.667831171776382071 xy final 0.061348696582694907387 xz final 0.8636124687774621167 yz final -0.13177938002769609693 remap Changing box ... triclinic box = (-5.7631891 -7.8066708 -5.6664209) to (5.7631891 7.8066708 5.6664209) with tilt (0.061333432 0.86339759 -0.13174659) triclinic box = (-5.7631891 -7.8086137 -5.6664209) to (5.7631891 7.8086137 5.6664209) with tilt (0.061333432 0.86339759 -0.13174659) triclinic box = (-5.7631891 -7.8086137 -5.6678312) to (5.7631891 7.8086137 5.6678312) with tilt (0.061333432 0.86339759 -0.13174659) triclinic box = (-5.7631891 -7.8086137 -5.6678312) to (5.7631891 7.8086137 5.6678312) with tilt (0.061348697 0.86339759 -0.13174659) triclinic box = (-5.7631891 -7.8086137 -5.6678312) to (5.7631891 7.8086137 5.6678312) with tilt (0.061348697 0.86361247 -0.13174659) triclinic box = (-5.7631891 -7.8086137 -5.6678312) to (5.7631891 7.8086137 5.6678312) with tilt (0.061348697 0.86361247 -0.13177938) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29036429 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023565939 estimated relative force accuracy = 7.0968125e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 963 0.21142511 -1.8407645 -31153.262 -31991.862 -15813.267 -440.76866 -326.82869 1248.0157 -42.449038 -30745.879 -31573.513 -15606.481 -435.00485 -322.55484 1231.6958 Loop time of 4.91e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5988 ave 5988 max 5988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 103696 ave 103696 max 103696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103696 Ave neighs/atom = 540.08333 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7646230535481794988 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7646230535481794988 5.7646230535481794988 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7646230535481794988 5.7646230535481794988 y final -7.8105566358528148996 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7646230535481794988 5.7646230535481794988 y final -7.8105566358528148996 7.8105566358528148996 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7646230535481794988 5.7646230535481794988 y final -7.8105566358528148996 7.8105566358528148996 z final -5.6692414308387784061 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7646230535481794988 5.7646230535481794988 y final -7.8105566358528148996 7.8105566358528148996 z final -5.6692414308387784061 5.6692414308387784061 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7646230535481794988 5.7646230535481794988 y final -7.8105566358528148996 7.8105566358528148996 z final -5.6692414308387784061 5.6692414308387784061 xy final 0.061363961249672430154 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7646230535481794988 5.7646230535481794988 y final -7.8105566358528148996 7.8105566358528148996 z final -5.6692414308387784061 5.6692414308387784061 xy final 0.061363961249672430154 xz final 0.86382735120313447474 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7646230535481794988 5.7646230535481794988 y final -7.8105566358528148996 7.8105566358528148996 z final -5.6692414308387784061 5.6692414308387784061 xy final 0.061363961249672430154 xz final 0.86382735120313447474 yz final -0.13181216912449320033 remap Changing box ... triclinic box = (-5.7646231 -7.8086137 -5.6678312) to (5.7646231 7.8086137 5.6678312) with tilt (0.061348697 0.86361247 -0.13177938) triclinic box = (-5.7646231 -7.8105566 -5.6678312) to (5.7646231 7.8105566 5.6678312) with tilt (0.061348697 0.86361247 -0.13177938) triclinic box = (-5.7646231 -7.8105566 -5.6692414) to (5.7646231 7.8105566 5.6692414) with tilt (0.061348697 0.86361247 -0.13177938) triclinic box = (-5.7646231 -7.8105566 -5.6692414) to (5.7646231 7.8105566 5.6692414) with tilt (0.061363961 0.86361247 -0.13177938) triclinic box = (-5.7646231 -7.8105566 -5.6692414) to (5.7646231 7.8105566 5.6692414) with tilt (0.061363961 0.86382735 -0.13177938) triclinic box = (-5.7646231 -7.8105566 -5.6692414) to (5.7646231 7.8105566 5.6692414) with tilt (0.061363961 0.86382735 -0.13181217) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29035166 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023582255 estimated relative force accuracy = 7.1017262e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 963 0.22258554 -1.840631 -31967.699 -32815.706 -16434.602 -442.91265 -392.25716 1252.129 -42.445959 -31549.665 -32386.584 -16219.691 -437.1208 -387.12772 1235.7553 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5988 ave 5988 max 5988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 103636 ave 103636 max 103636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103636 Ave neighs/atom = 539.77083 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(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 314.79017751789882595 found at scale 0.9965000000000000524 at step number -14 change_box all x final $(v_argminscale*v_xlo_orig) $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.715867535184838033 $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.715867535184838033 5.715867535184838033 y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.715867535184838033 5.715867535184838033 y final -7.7444972016192359376 $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.715867535184838033 5.715867535184838033 y final -7.7444972016192359376 7.7444972016192359376 z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.715867535184838033 5.715867535184838033 y final -7.7444972016192359376 7.7444972016192359376 z final -5.6212926227172577143 $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.715867535184838033 5.715867535184838033 y final -7.7444972016192359376 7.7444972016192359376 z final -5.6212926227172577143 5.6212926227172577143 xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.715867535184838033 5.715867535184838033 y final -7.7444972016192359376 7.7444972016192359376 z final -5.6212926227172577143 5.6212926227172577143 xy final 0.060844962572436406267 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.715867535184838033 5.715867535184838033 y final -7.7444972016192359376 7.7444972016192359376 z final -5.6212926227172577143 5.6212926227172577143 xy final 0.060844962572436406267 xz final 0.85652134873027219175 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.715867535184838033 5.715867535184838033 y final -7.7444972016192359376 7.7444972016192359376 z final -5.6212926227172577143 5.6212926227172577143 xy final 0.060844962572436406267 xz final 0.85652134873027219175 yz final -0.13069733983339054673 remap Changing box ... triclinic box = (-5.7158675 -7.8105566 -5.6692414) to (5.7158675 7.8105566 5.6692414) with tilt (0.061363961 0.86382735 -0.13181217) triclinic box = (-5.7158675 -7.7444972 -5.6692414) to (5.7158675 7.7444972 5.6692414) with tilt (0.061363961 0.86382735 -0.13181217) triclinic box = (-5.7158675 -7.7444972 -5.6212926) to (5.7158675 7.7444972 5.6212926) with tilt (0.061363961 0.86382735 -0.13181217) triclinic box = (-5.7158675 -7.7444972 -5.6212926) to (5.7158675 7.7444972 5.6212926) with tilt (0.060844963 0.86382735 -0.13181217) triclinic box = (-5.7158675 -7.7444972 -5.6212926) to (5.7158675 7.7444972 5.6212926) with tilt (0.060844963 0.85652135 -0.13181217) triclinic box = (-5.7158675 -7.7444972 -5.6212926) to (5.7158675 7.7444972 5.6212926) with tilt (0.060844963 0.85652135 -0.13069734) # 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) = 0.29078145 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023032665 estimated relative force accuracy = 6.9362188e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 963 0 -1.8430124 -3057.1673 -3681.4179 5781.7018 -370.95425 1849.7233 1097.092 -42.500875 -3017.1896 -3633.277 5706.096 -366.10338 1825.5349 1082.7456 994 0 -1.8431347 -746.57909 -801.8282 2056.8518 -349.30294 1395.6878 369.91101 -42.503697 -736.81627 -791.34291 2029.9549 -344.7352 1377.4368 365.07379 Loop time of 0.293211 on 1 procs for 31 steps with 192 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -42.5008754713851 -42.5036966233415 -42.5036966233415 Force two-norm initial, final = 226.12857 79.797347 Force max component initial, final = 165.62773 58.750826 Final line search alpha, max atom move = 2.0777633e-10 1.2207031e-08 Iterations, force evaluations = 31 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15226 | 0.15226 | 0.15226 | 0.0 | 51.93 Bond | 0.00068429 | 0.00068429 | 0.00068429 | 0.0 | 0.23 Kspace | 0.046983 | 0.046983 | 0.046983 | 0.0 | 16.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014996 | 0.0014996 | 0.0014996 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2222e-05 | 5.2222e-05 | 5.2222e-05 | 0.0 | 0.02 Other | | 0.09173 | | | 31.29 Nlocal: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106096 ave 106096 max 106096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106096 Ave neighs/atom = 552.58333 Ave special neighs/atom = 2.6666667 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) = 0.2892422 grid = 15 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00026247404 estimated relative force accuracy = 7.9043278e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16038 5400 Generated 10 of 10 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) = 10.37 | 10.37 | 10.37 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 994 0.21455852 -1.8431346 -755.51987 -803.70374 2055.7704 -350.27026 1396.607 369.69642 -42.503693 -745.64014 -793.19392 2028.8876 -345.68986 1378.3439 364.862 1000 0.12145666 -1.8432473 -2723.9926 -3334.8974 1716.1482 -361.33885 907.45838 487.85822 -42.506292 -2688.3716 -3291.2879 1693.7066 -356.61372 895.59179 481.47863 1047 0.0011376546 -1.8433899 -8158.0808 -9470.1963 306.83378 -349.64358 308.60327 1023.4326 -42.509581 -8051.3998 -9346.3571 302.82139 -345.07138 304.56775 1010.0494 Loop time of 0.163306 on 1 procs for 53 steps with 192 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -42.5036930702178 -42.5095795125839 -42.5095805755551 Force two-norm initial, final = 54.352183 0.22784996 Force max component initial, final = 4.947837 0.02623494 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 53 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12407 | 0.12407 | 0.12407 | 0.0 | 75.97 Bond | 0.00050734 | 0.00050734 | 0.00050734 | 0.0 | 0.31 Kspace | 0.037116 | 0.037116 | 0.037116 | 0.0 | 22.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012243 | 0.0012243 | 0.0012243 | 0.0 | 0.75 Output | 5.7028e-05 | 5.7028e-05 | 5.7028e-05 | 0.0 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003328 | | | 0.20 Nlocal: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106088 ave 106088 max 106088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106088 Ave neighs/atom = 552.54167 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "(${fmax_eVperA}<${ftol}) && ($(abs(v_pxx_bar))<${stol}) && ($(abs(v_pyy_bar))<${stol}) && ($(abs(v_pzz_bar))<${stol}) && ($(abs(v_pxy_bar))<${stol}) && ($(abs(v_pxz_bar))<${stol}) && ($(abs(v_pyz_bar))<${stol})" then "jump SELF break" next num jump SELF minloop print "===========================" =========================== print "Minimization iteration: ${num} " Minimization iteration: 4 print "===========================" =========================== # Perform an isotropic energy scan variable xlo_orig string $(xlo) variable xlo_orig string -5.7090939675114222851 variable xhi_orig string $(xhi) variable xhi_orig string 5.7090939675114222851 variable ylo_orig string $(ylo) variable ylo_orig string -7.73380170322599092 variable yhi_orig string $(yhi) variable yhi_orig string 7.73380170322599092 variable zlo_orig string $(zlo) variable zlo_orig string -5.6364926199272531449 variable zhi_orig string $(zhi) variable zhi_orig string 5.6364926199272531449 variable xy_orig string $(xy) variable xy_orig string 0.058556700175707514233 variable xz_orig string $(xz) variable xz_orig string 0.87063526690723291868 variable yz_orig string $(yz) variable yz_orig string -0.12010410031614955628 variable minpress string 1e99 variable currscale equal 1+v_scalestep*(v_stepnum) variable stepnum loop -20 20 variable scalestep string 2.5e-4 label startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6805484976738647163 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6805484976738647163 5.6805484976738647163 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6805484976738647163 5.6805484976738647163 y final -7.6951326947098612763 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6805484976738647163 5.6805484976738647163 y final -7.6951326947098612763 7.6951326947098612763 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6805484976738647163 5.6805484976738647163 y final -7.6951326947098612763 7.6951326947098612763 z final -5.6083101568276170212 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6805484976738647163 5.6805484976738647163 y final -7.6951326947098612763 7.6951326947098612763 z final -5.6083101568276170212 5.6083101568276170212 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6805484976738647163 5.6805484976738647163 y final -7.6951326947098612763 7.6951326947098612763 z final -5.6083101568276170212 5.6083101568276170212 xy final 0.05826391667482897635 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6805484976738647163 5.6805484976738647163 y final -7.6951326947098612763 7.6951326947098612763 z final -5.6083101568276170212 5.6083101568276170212 xy final 0.05826391667482897635 xz final 0.8662820905726967835 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6805484976738647163 5.6805484976738647163 y final -7.6951326947098612763 7.6951326947098612763 z final -5.6083101568276170212 5.6083101568276170212 xy final 0.05826391667482897635 xz final 0.8662820905726967835 yz final -0.11950357981456881384 remap Changing box ... triclinic box = (-5.6805485 -7.7338017 -5.6364926) to (5.6805485 7.7338017 5.6364926) with tilt (0.0585567 0.87063527 -0.1201041) triclinic box = (-5.6805485 -7.6951327 -5.6364926) to (5.6805485 7.6951327 5.6364926) with tilt (0.0585567 0.87063527 -0.1201041) triclinic box = (-5.6805485 -7.6951327 -5.6083102) to (5.6805485 7.6951327 5.6083102) with tilt (0.0585567 0.87063527 -0.1201041) triclinic box = (-5.6805485 -7.6951327 -5.6083102) to (5.6805485 7.6951327 5.6083102) with tilt (0.058263917 0.87063527 -0.1201041) triclinic box = (-5.6805485 -7.6951327 -5.6083102) to (5.6805485 7.6951327 5.6083102) with tilt (0.058263917 0.86628209 -0.1201041) triclinic box = (-5.6805485 -7.6951327 -5.6083102) to (5.6805485 7.6951327 5.6083102) with tilt (0.058263917 0.86628209 -0.11950358) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29103691 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022708133 estimated relative force accuracy = 6.8384868e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1047 0.22142802 -1.8431606 10091.114 8894.1232 14337.759 -304.59188 1670.4409 931.08996 -42.504293 9959.155 8777.8171 14150.268 -300.60882 1648.597 918.91434 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107748 ave 107748 max 107748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107748 Ave neighs/atom = 561.1875 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10962.413485831149956 variable argminscale string $(v_currscale) variable argminscale string 0.99499999999999999556 variable argminstep string $(v_stepnum) variable argminstep string -20 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6819757711657432608 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6819757711657432608 5.6819757711657432608 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6819757711657432608 5.6819757711657432608 y final -7.6970661451356674476 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6819757711657432608 5.6819757711657432608 y final -7.6970661451356674476 7.6970661451356674476 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6819757711657432608 5.6819757711657432608 y final -7.6970661451356674476 7.6970661451356674476 z final -5.6097192799825981169 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6819757711657432608 5.6819757711657432608 y final -7.6970661451356674476 7.6970661451356674476 z final -5.6097192799825981169 5.6097192799825981169 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6819757711657432608 5.6819757711657432608 y final -7.6970661451356674476 7.6970661451356674476 z final -5.6097192799825981169 5.6097192799825981169 xy final 0.058278555849872903938 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6819757711657432608 5.6819757711657432608 y final -7.6970661451356674476 7.6970661451356674476 z final -5.6097192799825981169 5.6097192799825981169 xy final 0.058278555849872903938 xz final 0.86649974938942353475 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6819757711657432608 5.6819757711657432608 y final -7.6970661451356674476 7.6970661451356674476 z final -5.6097192799825981169 5.6097192799825981169 xy final 0.058278555849872903938 xz final 0.86649974938942353475 yz final -0.11953360583964783848 remap Changing box ... triclinic box = (-5.6819758 -7.6951327 -5.6083102) to (5.6819758 7.6951327 5.6083102) with tilt (0.058263917 0.86628209 -0.11950358) triclinic box = (-5.6819758 -7.6970661 -5.6083102) to (5.6819758 7.6970661 5.6083102) with tilt (0.058263917 0.86628209 -0.11950358) triclinic box = (-5.6819758 -7.6970661 -5.6097193) to (5.6819758 7.6970661 5.6097193) with tilt (0.058263917 0.86628209 -0.11950358) triclinic box = (-5.6819758 -7.6970661 -5.6097193) to (5.6819758 7.6970661 5.6097193) with tilt (0.058278556 0.86628209 -0.11950358) triclinic box = (-5.6819758 -7.6970661 -5.6097193) to (5.6819758 7.6970661 5.6097193) with tilt (0.058278556 0.86649975 -0.11950358) triclinic box = (-5.6819758 -7.6970661 -5.6097193) to (5.6819758 7.6970661 5.6097193) with tilt (0.058278556 0.86649975 -0.11953361) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29102428 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022723897 estimated relative force accuracy = 6.8432342e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1047 0.21036217 -1.8432102 9155.8382 7953.92 13615.262 -307.20071 1601.825 935.97503 -42.505438 9036.1097 7849.9087 13437.219 -303.18352 1580.8783 923.73553 Loop time of 4.81e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107628 ave 107628 max 107628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107628 Ave neighs/atom = 560.5625 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10107.745715180981279 variable argminscale string $(v_currscale) variable argminscale string 0.99524999999999996803 variable argminstep string $(v_stepnum) variable argminstep string -19 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6834030446576209172 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6834030446576209172 5.6834030446576209172 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6834030446576209172 5.6834030446576209172 y final -7.6989995955614745071 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6834030446576209172 5.6834030446576209172 y final -7.6989995955614745071 7.6989995955614745071 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6834030446576209172 5.6834030446576209172 y final -7.6989995955614745071 7.6989995955614745071 z final -5.6111284031375809889 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6834030446576209172 5.6834030446576209172 y final -7.6989995955614745071 7.6989995955614745071 z final -5.6111284031375809889 5.6111284031375809889 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6834030446576209172 5.6834030446576209172 y final -7.6989995955614745071 7.6989995955614745071 z final -5.6111284031375809889 5.6111284031375809889 xy final 0.058293195024916831526 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6834030446576209172 5.6834030446576209172 y final -7.6989995955614745071 7.6989995955614745071 z final -5.6111284031375809889 5.6111284031375809889 xy final 0.058293195024916831526 xz final 0.86671740820615039702 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6834030446576209172 5.6834030446576209172 y final -7.6989995955614745071 7.6989995955614745071 z final -5.6111284031375809889 5.6111284031375809889 xy final 0.058293195024916831526 xz final 0.86671740820615039702 yz final -0.11956363186472689086 remap Changing box ... triclinic box = (-5.683403 -7.6970661 -5.6097193) to (5.683403 7.6970661 5.6097193) with tilt (0.058278556 0.86649975 -0.11953361) triclinic box = (-5.683403 -7.6989996 -5.6097193) to (5.683403 7.6989996 5.6097193) with tilt (0.058278556 0.86649975 -0.11953361) triclinic box = (-5.683403 -7.6989996 -5.6111284) to (5.683403 7.6989996 5.6111284) with tilt (0.058278556 0.86649975 -0.11953361) triclinic box = (-5.683403 -7.6989996 -5.6111284) to (5.683403 7.6989996 5.6111284) with tilt (0.058293195 0.86649975 -0.11953361) triclinic box = (-5.683403 -7.6989996 -5.6111284) to (5.683403 7.6989996 5.6111284) with tilt (0.058293195 0.86671741 -0.11953361) triclinic box = (-5.683403 -7.6989996 -5.6111284) to (5.683403 7.6989996 5.6111284) with tilt (0.058293195 0.86671741 -0.11956363) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29101165 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002273967 estimated relative force accuracy = 6.8479842e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1047 0.19929548 -1.843257 8221.7958 7015.7751 12894.744 -309.56677 1533.3068 940.69919 -42.506516 8114.2815 6924.0317 12726.122 -305.51865 1513.2561 928.39792 Loop time of 4.81e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107532 ave 107532 max 107532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107532 Ave neighs/atom = 560.0625 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9254.8118977310223272 variable argminscale string $(v_currscale) variable argminscale string 0.99550000000000005151 variable argminstep string $(v_stepnum) variable argminstep string -18 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6848303181494985736 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6848303181494985736 5.6848303181494985736 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6848303181494985736 5.6848303181494985736 y final -7.7009330459872806784 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6848303181494985736 5.6848303181494985736 y final -7.7009330459872806784 7.7009330459872806784 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6848303181494985736 5.6848303181494985736 y final -7.7009330459872806784 7.7009330459872806784 z final -5.6125375262925620845 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6848303181494985736 5.6848303181494985736 y final -7.7009330459872806784 7.7009330459872806784 z final -5.6125375262925620845 5.6125375262925620845 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6848303181494985736 5.6848303181494985736 y final -7.7009330459872806784 7.7009330459872806784 z final -5.6125375262925620845 5.6125375262925620845 xy final 0.058307834199960759114 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6848303181494985736 5.6848303181494985736 y final -7.7009330459872806784 7.7009330459872806784 z final -5.6125375262925620845 5.6125375262925620845 xy final 0.058307834199960759114 xz final 0.86693506702287714827 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6848303181494985736 5.6848303181494985736 y final -7.7009330459872806784 7.7009330459872806784 z final -5.6125375262925620845 5.6125375262925620845 xy final 0.058307834199960759114 xz final 0.86693506702287714827 yz final -0.11959365788980592937 remap Changing box ... triclinic box = (-5.6848303 -7.6989996 -5.6111284) to (5.6848303 7.6989996 5.6111284) with tilt (0.058293195 0.86671741 -0.11956363) triclinic box = (-5.6848303 -7.700933 -5.6111284) to (5.6848303 7.700933 5.6111284) with tilt (0.058293195 0.86671741 -0.11956363) triclinic box = (-5.6848303 -7.700933 -5.6125375) to (5.6848303 7.700933 5.6125375) with tilt (0.058293195 0.86671741 -0.11956363) triclinic box = (-5.6848303 -7.700933 -5.6125375) to (5.6848303 7.700933 5.6125375) with tilt (0.058307834 0.86671741 -0.11956363) triclinic box = (-5.6848303 -7.700933 -5.6125375) to (5.6848303 7.700933 5.6125375) with tilt (0.058307834 0.86693507 -0.11956363) triclinic box = (-5.6848303 -7.700933 -5.6125375) to (5.6848303 7.700933 5.6125375) with tilt (0.058307834 0.86693507 -0.11959366) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29099902 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022755453 estimated relative force accuracy = 6.852737e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1047 0.18822736 -1.8432995 7290.5166 6080.0959 12176.58 -311.93003 1464.796 945.44941 -42.507496 7195.1805 6000.5881 12017.35 -307.85101 1445.6412 933.08602 Loop time of 4.5e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107456 ave 107456 max 107456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107456 Ave neighs/atom = 559.66667 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8404.373036201173818 variable argminscale string $(v_currscale) variable argminscale string 0.99575000000000002398 variable argminstep string $(v_stepnum) variable argminstep string -17 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.68625759164137623 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.68625759164137623 5.68625759164137623 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.68625759164137623 5.68625759164137623 y final -7.7028664964130868498 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.68625759164137623 5.68625759164137623 y final -7.7028664964130868498 7.7028664964130868498 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.68625759164137623 5.68625759164137623 y final -7.7028664964130868498 7.7028664964130868498 z final -5.6139466494475440683 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.68625759164137623 5.68625759164137623 y final -7.7028664964130868498 7.7028664964130868498 z final -5.6139466494475440683 5.6139466494475440683 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.68625759164137623 5.68625759164137623 y final -7.7028664964130868498 7.7028664964130868498 z final -5.6139466494475440683 5.6139466494475440683 xy final 0.058322473375004686702 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.68625759164137623 5.68625759164137623 y final -7.7028664964130868498 7.7028664964130868498 z final -5.6139466494475440683 5.6139466494475440683 xy final 0.058322473375004686702 xz final 0.86715272583960401054 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.68625759164137623 5.68625759164137623 y final -7.7028664964130868498 7.7028664964130868498 z final -5.6139466494475440683 5.6139466494475440683 xy final 0.058322473375004686702 xz final 0.86715272583960401054 yz final -0.119623683914884954 remap Changing box ... triclinic box = (-5.6862576 -7.700933 -5.6125375) to (5.6862576 7.700933 5.6125375) with tilt (0.058307834 0.86693507 -0.11959366) triclinic box = (-5.6862576 -7.7028665 -5.6125375) to (5.6862576 7.7028665 5.6125375) with tilt (0.058307834 0.86693507 -0.11959366) triclinic box = (-5.6862576 -7.7028665 -5.6139466) to (5.6862576 7.7028665 5.6139466) with tilt (0.058307834 0.86693507 -0.11959366) triclinic box = (-5.6862576 -7.7028665 -5.6139466) to (5.6862576 7.7028665 5.6139466) with tilt (0.058322473 0.86693507 -0.11959366) triclinic box = (-5.6862576 -7.7028665 -5.6139466) to (5.6862576 7.7028665 5.6139466) with tilt (0.058322473 0.86715273 -0.11959366) triclinic box = (-5.6862576 -7.7028665 -5.6139466) to (5.6862576 7.7028665 5.6139466) with tilt (0.058322473 0.86715273 -0.11962368) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29098639 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022771244 estimated relative force accuracy = 6.8574926e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1047 0.1771578 -1.8433383 6361.5876 5146.4827 11460.571 -314.16851 1396.3693 950.22537 -42.508391 6278.3989 5079.1836 11310.704 -310.06022 1378.1093 937.79952 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107328 ave 107328 max 107328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107328 Ave neighs/atom = 559 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7556.0953883864622185 variable argminscale string $(v_currscale) variable argminscale string 0.99599999999999999645 variable argminstep string $(v_stepnum) variable argminstep string -16 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6876848651332538864 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6876848651332538864 5.6876848651332538864 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6876848651332538864 5.6876848651332538864 y final -7.7047999468388930211 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6876848651332538864 5.6876848651332538864 y final -7.7047999468388930211 7.7047999468388930211 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6876848651332538864 5.6876848651332538864 y final -7.7047999468388930211 7.7047999468388930211 z final -5.6153557726025260521 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6876848651332538864 5.6876848651332538864 y final -7.7047999468388930211 7.7047999468388930211 z final -5.6153557726025260521 5.6153557726025260521 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6876848651332538864 5.6876848651332538864 y final -7.7047999468388930211 7.7047999468388930211 z final -5.6153557726025260521 5.6153557726025260521 xy final 0.058337112550048607351 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6876848651332538864 5.6876848651332538864 y final -7.7047999468388930211 7.7047999468388930211 z final -5.6153557726025260521 5.6153557726025260521 xy final 0.058337112550048607351 xz final 0.86737038465633076179 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6876848651332538864 5.6876848651332538864 y final -7.7047999468388930211 7.7047999468388930211 z final -5.6153557726025260521 5.6153557726025260521 xy final 0.058337112550048607351 xz final 0.86737038465633076179 yz final -0.11965370993996399251 remap Changing box ... triclinic box = (-5.6876849 -7.7028665 -5.6139466) to (5.6876849 7.7028665 5.6139466) with tilt (0.058322473 0.86715273 -0.11962368) triclinic box = (-5.6876849 -7.7047999 -5.6139466) to (5.6876849 7.7047999 5.6139466) with tilt (0.058322473 0.86715273 -0.11962368) triclinic box = (-5.6876849 -7.7047999 -5.6153558) to (5.6876849 7.7047999 5.6153558) with tilt (0.058322473 0.86715273 -0.11962368) triclinic box = (-5.6876849 -7.7047999 -5.6153558) to (5.6876849 7.7047999 5.6153558) with tilt (0.058337113 0.86715273 -0.11962368) triclinic box = (-5.6876849 -7.7047999 -5.6153558) to (5.6876849 7.7047999 5.6153558) with tilt (0.058337113 0.86737038 -0.11962368) triclinic box = (-5.6876849 -7.7047999 -5.6153558) to (5.6876849 7.7047999 5.6153558) with tilt (0.058337113 0.86737038 -0.11965371) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28943619 grid = 15 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00025971175 estimated relative force accuracy = 7.8211421e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16038 5400 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.37 | 10.37 | 10.37 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 1047 0.16608853 -1.8433718 5436.0492 4215.6456 10747.082 -316.56118 1328.526 955.04518 -42.509164 5364.9634 4160.5187 10606.545 -312.4216 1311.1532 942.55631 Loop time of 5.01e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107220 ave 107220 max 107220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107220 Ave neighs/atom = 558.4375 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6710.675684318896856 variable argminscale string $(v_currscale) variable argminscale string 0.99624999999999996891 variable argminstep string $(v_stepnum) variable argminstep string -15 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.689112138625132431 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.689112138625132431 5.689112138625132431 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.689112138625132431 5.689112138625132431 y final -7.7067333972647000806 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.689112138625132431 5.689112138625132431 y final -7.7067333972647000806 7.7067333972647000806 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.689112138625132431 5.689112138625132431 y final -7.7067333972647000806 7.7067333972647000806 z final -5.616764895757508036 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.689112138625132431 5.689112138625132431 y final -7.7067333972647000806 7.7067333972647000806 z final -5.616764895757508036 5.616764895757508036 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.689112138625132431 5.689112138625132431 y final -7.7067333972647000806 7.7067333972647000806 z final -5.616764895757508036 5.616764895757508036 xy final 0.058351751725092541878 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.689112138625132431 5.689112138625132431 y final -7.7067333972647000806 7.7067333972647000806 z final -5.616764895757508036 5.616764895757508036 xy final 0.058351751725092541878 xz final 0.86758804347305762406 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.689112138625132431 5.689112138625132431 y final -7.7067333972647000806 7.7067333972647000806 z final -5.616764895757508036 5.616764895757508036 xy final 0.058351751725092541878 xz final 0.86758804347305762406 yz final -0.1196837359650430449 remap Changing box ... triclinic box = (-5.6891121 -7.7047999 -5.6153558) to (5.6891121 7.7047999 5.6153558) with tilt (0.058337113 0.86737038 -0.11965371) triclinic box = (-5.6891121 -7.7067334 -5.6153558) to (5.6891121 7.7067334 5.6153558) with tilt (0.058337113 0.86737038 -0.11965371) triclinic box = (-5.6891121 -7.7067334 -5.6167649) to (5.6891121 7.7067334 5.6167649) with tilt (0.058337113 0.86737038 -0.11965371) triclinic box = (-5.6891121 -7.7067334 -5.6167649) to (5.6891121 7.7067334 5.6167649) with tilt (0.058351752 0.86737038 -0.11965371) triclinic box = (-5.6891121 -7.7067334 -5.6167649) to (5.6891121 7.7067334 5.6167649) with tilt (0.058351752 0.86758804 -0.11965371) triclinic box = (-5.6891121 -7.7067334 -5.6167649) to (5.6891121 7.7067334 5.6167649) with tilt (0.058351752 0.86758804 -0.11968374) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29096113 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022802854 estimated relative force accuracy = 6.8670119e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1047 0.15501681 -1.8434025 4511.8877 3286.8 10035.901 -318.83225 1260.1081 959.5085 -42.509872 4452.887 3243.8194 9904.6646 -314.66297 1243.63 946.96127 Loop time of 4.41e-07 on 1 procs for 0 steps with 192 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 | | 4.41e-07 | | |100.00 Nlocal: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107128 ave 107128 max 107128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107128 Ave neighs/atom = 557.95833 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5867.1236380088585065 variable argminscale string $(v_currscale) variable argminscale string 0.9965000000000000524 variable argminstep string $(v_stepnum) variable argminstep string -14 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6905394121170100874 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6905394121170100874 5.6905394121170100874 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6905394121170100874 5.6905394121170100874 y final -7.7086668476905062519 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6905394121170100874 5.6905394121170100874 y final -7.7086668476905062519 7.7086668476905062519 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6905394121170100874 5.6905394121170100874 y final -7.7086668476905062519 7.7086668476905062519 z final -5.6181740189124900198 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6905394121170100874 5.6905394121170100874 y final -7.7086668476905062519 7.7086668476905062519 z final -5.6181740189124900198 5.6181740189124900198 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6905394121170100874 5.6905394121170100874 y final -7.7086668476905062519 7.7086668476905062519 z final -5.6181740189124900198 5.6181740189124900198 xy final 0.058366390900136469466 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6905394121170100874 5.6905394121170100874 y final -7.7086668476905062519 7.7086668476905062519 z final -5.6181740189124900198 5.6181740189124900198 xy final 0.058366390900136469466 xz final 0.86780570228978448633 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6905394121170100874 5.6905394121170100874 y final -7.7086668476905062519 7.7086668476905062519 z final -5.6181740189124900198 5.6181740189124900198 xy final 0.058366390900136469466 xz final 0.86780570228978448633 yz final -0.11971376199012206953 remap Changing box ... triclinic box = (-5.6905394 -7.7067334 -5.6167649) to (5.6905394 7.7067334 5.6167649) with tilt (0.058351752 0.86758804 -0.11968374) triclinic box = (-5.6905394 -7.7086668 -5.6167649) to (5.6905394 7.7086668 5.6167649) with tilt (0.058351752 0.86758804 -0.11968374) triclinic box = (-5.6905394 -7.7086668 -5.618174) to (5.6905394 7.7086668 5.618174) with tilt (0.058351752 0.86758804 -0.11968374) triclinic box = (-5.6905394 -7.7086668 -5.618174) to (5.6905394 7.7086668 5.618174) with tilt (0.058366391 0.86758804 -0.11968374) triclinic box = (-5.6905394 -7.7086668 -5.618174) to (5.6905394 7.7086668 5.618174) with tilt (0.058366391 0.8678057 -0.11968374) triclinic box = (-5.6905394 -7.7086668 -5.618174) to (5.6905394 7.7086668 5.618174) with tilt (0.058366391 0.8678057 -0.11971376) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2909485 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022818673 estimated relative force accuracy = 6.8717757e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1047 0.14394367 -1.8434266 3590.5712 2361.7909 9327.2467 -321.03304 1191.7201 963.82925 -42.510427 3543.6183 2330.9064 9205.2768 -316.83498 1176.1363 951.22551 Loop time of 4.81e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107056 ave 107056 max 107056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107056 Ave neighs/atom = 557.58333 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5026.6004818114815862 variable argminscale string $(v_currscale) variable argminscale string 0.99675000000000002487 variable argminstep string $(v_stepnum) variable argminstep string -13 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6919666856088877438 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6919666856088877438 5.6919666856088877438 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6919666856088877438 5.6919666856088877438 y final -7.7106002981163133114 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6919666856088877438 5.6919666856088877438 y final -7.7106002981163133114 7.7106002981163133114 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6919666856088877438 5.6919666856088877438 y final -7.7106002981163133114 7.7106002981163133114 z final -5.6195831420674711154 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6919666856088877438 5.6919666856088877438 y final -7.7106002981163133114 7.7106002981163133114 z final -5.6195831420674711154 5.6195831420674711154 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6919666856088877438 5.6919666856088877438 y final -7.7106002981163133114 7.7106002981163133114 z final -5.6195831420674711154 5.6195831420674711154 xy final 0.058381030075180390115 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6919666856088877438 5.6919666856088877438 y final -7.7106002981163133114 7.7106002981163133114 z final -5.6195831420674711154 5.6195831420674711154 xy final 0.058381030075180390115 xz final 0.86802336110651123757 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6919666856088877438 5.6919666856088877438 y final -7.7106002981163133114 7.7106002981163133114 z final -5.6195831420674711154 5.6195831420674711154 xy final 0.058381030075180390115 xz final 0.86802336110651123757 yz final -0.11974378801520110804 remap Changing box ... triclinic box = (-5.6919667 -7.7086668 -5.618174) to (5.6919667 7.7086668 5.618174) with tilt (0.058366391 0.8678057 -0.11971376) triclinic box = (-5.6919667 -7.7106003 -5.618174) to (5.6919667 7.7106003 5.618174) with tilt (0.058366391 0.8678057 -0.11971376) triclinic box = (-5.6919667 -7.7106003 -5.6195831) to (5.6919667 7.7106003 5.6195831) with tilt (0.058366391 0.8678057 -0.11971376) triclinic box = (-5.6919667 -7.7106003 -5.6195831) to (5.6919667 7.7106003 5.6195831) with tilt (0.05838103 0.8678057 -0.11971376) triclinic box = (-5.6919667 -7.7106003 -5.6195831) to (5.6919667 7.7106003 5.6195831) with tilt (0.05838103 0.86802336 -0.11971376) triclinic box = (-5.6919667 -7.7106003 -5.6195831) to (5.6919667 7.7106003 5.6195831) with tilt (0.05838103 0.86802336 -0.11974379) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29093588 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022834501 estimated relative force accuracy = 6.8765422e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1047 0.13286958 -1.8434478 2672.0309 1438.0494 8620.502 -323.20962 1123.3468 968.25863 -42.510916 2637.0895 1419.2444 8507.774 -318.98309 1108.6571 955.59697 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107008 ave 107008 max 107008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107008 Ave neighs/atom = 557.33333 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4188.0359613054806687 variable argminscale string $(v_currscale) variable argminscale string 0.99699999999999999734 variable argminstep string $(v_stepnum) variable argminstep string -12 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6933939591007654002 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6933939591007654002 5.6933939591007654002 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6933939591007654002 5.6933939591007654002 y final -7.7125337485421194827 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6933939591007654002 5.6933939591007654002 y final -7.7125337485421194827 7.7125337485421194827 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6933939591007654002 5.6933939591007654002 y final -7.7125337485421194827 7.7125337485421194827 z final -5.6209922652224530992 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6933939591007654002 5.6933939591007654002 y final -7.7125337485421194827 7.7125337485421194827 z final -5.6209922652224530992 5.6209922652224530992 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6933939591007654002 5.6933939591007654002 y final -7.7125337485421194827 7.7125337485421194827 z final -5.6209922652224530992 5.6209922652224530992 xy final 0.058395669250224317703 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6933939591007654002 5.6933939591007654002 y final -7.7125337485421194827 7.7125337485421194827 z final -5.6209922652224530992 5.6209922652224530992 xy final 0.058395669250224317703 xz final 0.86824101992323798882 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6933939591007654002 5.6933939591007654002 y final -7.7125337485421194827 7.7125337485421194827 z final -5.6209922652224530992 5.6209922652224530992 xy final 0.058395669250224317703 xz final 0.86824101992323798882 yz final -0.11977381404028014655 remap Changing box ... triclinic box = (-5.693394 -7.7106003 -5.6195831) to (5.693394 7.7106003 5.6195831) with tilt (0.05838103 0.86802336 -0.11974379) triclinic box = (-5.693394 -7.7125337 -5.6195831) to (5.693394 7.7125337 5.6195831) with tilt (0.05838103 0.86802336 -0.11974379) triclinic box = (-5.693394 -7.7125337 -5.6209923) to (5.693394 7.7125337 5.6209923) with tilt (0.05838103 0.86802336 -0.11974379) triclinic box = (-5.693394 -7.7125337 -5.6209923) to (5.693394 7.7125337 5.6209923) with tilt (0.058395669 0.86802336 -0.11974379) triclinic box = (-5.693394 -7.7125337 -5.6209923) to (5.693394 7.7125337 5.6209923) with tilt (0.058395669 0.86824102 -0.11974379) triclinic box = (-5.693394 -7.7125337 -5.6209923) to (5.693394 7.7125337 5.6209923) with tilt (0.058395669 0.86824102 -0.11977381) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29092325 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022850338 estimated relative force accuracy = 6.8813115e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1047 0.12179428 -1.8434651 1756.0641 516.75528 7915.8673 -325.09455 1055.2961 972.85417 -42.511316 1733.1006 509.99781 7812.3536 -320.84337 1041.4963 960.13242 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106912 ave 106912 max 106912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106912 Ave neighs/atom = 556.83333 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3351.8173156924790419 variable argminscale string $(v_currscale) variable argminscale string 0.9972499999999999698 variable argminstep string $(v_stepnum) variable argminstep string -11 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6948212325926439448 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6948212325926439448 5.6948212325926439448 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6948212325926439448 5.6948212325926439448 y final -7.7144671989679265423 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6948212325926439448 5.6948212325926439448 y final -7.7144671989679265423 7.7144671989679265423 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6948212325926439448 5.6948212325926439448 y final -7.7144671989679265423 7.7144671989679265423 z final -5.622401388377435083 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6948212325926439448 5.6948212325926439448 y final -7.7144671989679265423 7.7144671989679265423 z final -5.622401388377435083 5.622401388377435083 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6948212325926439448 5.6948212325926439448 y final -7.7144671989679265423 7.7144671989679265423 z final -5.622401388377435083 5.622401388377435083 xy final 0.058410308425268245291 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6948212325926439448 5.6948212325926439448 y final -7.7144671989679265423 7.7144671989679265423 z final -5.622401388377435083 5.622401388377435083 xy final 0.058410308425268245291 xz final 0.86845867873996485109 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6948212325926439448 5.6948212325926439448 y final -7.7144671989679265423 7.7144671989679265423 z final -5.622401388377435083 5.622401388377435083 xy final 0.058410308425268245291 xz final 0.86845867873996485109 yz final -0.11980384006535918506 remap Changing box ... triclinic box = (-5.6948212 -7.7125337 -5.6209923) to (5.6948212 7.7125337 5.6209923) with tilt (0.058395669 0.86824102 -0.11977381) triclinic box = (-5.6948212 -7.7144672 -5.6209923) to (5.6948212 7.7144672 5.6209923) with tilt (0.058395669 0.86824102 -0.11977381) triclinic box = (-5.6948212 -7.7144672 -5.6224014) to (5.6948212 7.7144672 5.6224014) with tilt (0.058395669 0.86824102 -0.11977381) triclinic box = (-5.6948212 -7.7144672 -5.6224014) to (5.6948212 7.7144672 5.6224014) with tilt (0.058410308 0.86824102 -0.11977381) triclinic box = (-5.6948212 -7.7144672 -5.6224014) to (5.6948212 7.7144672 5.6224014) with tilt (0.058410308 0.86845868 -0.11977381) triclinic box = (-5.6948212 -7.7144672 -5.6224014) to (5.6948212 7.7144672 5.6224014) with tilt (0.058410308 0.86845868 -0.11980384) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29091063 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022866184 estimated relative force accuracy = 6.8860835e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1047 0.11071778 -1.8434782 842.58085 -402.38022 7213.6561 -327.23512 987.33454 977.19649 -42.511617 831.56264 -397.1184 7119.3251 -322.95595 974.42343 964.41795 Loop time of 4.71e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106844 ave 106844 max 106844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106844 Ave neighs/atom = 556.47917 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2517.9231100220163171 variable argminscale string $(v_currscale) variable argminscale string 0.99750000000000005329 variable argminstep string $(v_stepnum) variable argminstep string -10 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6962485060845216012 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6962485060845216012 5.6962485060845216012 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6962485060845216012 5.6962485060845216012 y final -7.7164006493937327136 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6962485060845216012 5.6962485060845216012 y final -7.7164006493937327136 7.7164006493937327136 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6962485060845216012 5.6962485060845216012 y final -7.7164006493937327136 7.7164006493937327136 z final -5.6238105115324170669 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6962485060845216012 5.6962485060845216012 y final -7.7164006493937327136 7.7164006493937327136 z final -5.6238105115324170669 5.6238105115324170669 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6962485060845216012 5.6962485060845216012 y final -7.7164006493937327136 7.7164006493937327136 z final -5.6238105115324170669 5.6238105115324170669 xy final 0.05842494760031217288 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6962485060845216012 5.6962485060845216012 y final -7.7164006493937327136 7.7164006493937327136 z final -5.6238105115324170669 5.6238105115324170669 xy final 0.05842494760031217288 xz final 0.86867633755669171336 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6962485060845216012 5.6962485060845216012 y final -7.7164006493937327136 7.7164006493937327136 z final -5.6238105115324170669 5.6238105115324170669 xy final 0.05842494760031217288 xz final 0.86867633755669171336 yz final -0.11983386609043822357 remap Changing box ... triclinic box = (-5.6962485 -7.7144672 -5.6224014) to (5.6962485 7.7144672 5.6224014) with tilt (0.058410308 0.86845868 -0.11980384) triclinic box = (-5.6962485 -7.7164006 -5.6224014) to (5.6962485 7.7164006 5.6224014) with tilt (0.058410308 0.86845868 -0.11980384) triclinic box = (-5.6962485 -7.7164006 -5.6238105) to (5.6962485 7.7164006 5.6238105) with tilt (0.058410308 0.86845868 -0.11980384) triclinic box = (-5.6962485 -7.7164006 -5.6238105) to (5.6962485 7.7164006 5.6238105) with tilt (0.058424948 0.86845868 -0.11980384) triclinic box = (-5.6962485 -7.7164006 -5.6238105) to (5.6962485 7.7164006 5.6238105) with tilt (0.058424948 0.86867634 -0.11980384) triclinic box = (-5.6962485 -7.7164006 -5.6238105) to (5.6962485 7.7164006 5.6238105) with tilt (0.058424948 0.86867634 -0.11983387) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29089801 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002288204 estimated relative force accuracy = 6.8908583e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1047 0.099640398 -1.8434882 -68.785026 -1319.5085 6513.232 -329.53047 919.12186 981.89094 -42.511847 -67.885542 -1302.2536 6428.0602 -325.22129 907.10275 969.05101 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106748 ave 106748 max 106748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106748 Ave neighs/atom = 555.97917 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1685.9736874372547391 variable argminscale string $(v_currscale) variable argminscale string 0.99775000000000002576 variable argminstep string $(v_stepnum) variable argminstep string -9 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6976757795763992576 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6976757795763992576 5.6976757795763992576 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6976757795763992576 5.6976757795763992576 y final -7.7183340998195388849 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6976757795763992576 5.6976757795763992576 y final -7.7183340998195388849 7.7183340998195388849 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6976757795763992576 5.6976757795763992576 y final -7.7183340998195388849 7.7183340998195388849 z final -5.6252196346873990507 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6976757795763992576 5.6976757795763992576 y final -7.7183340998195388849 7.7183340998195388849 z final -5.6252196346873990507 5.6252196346873990507 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6976757795763992576 5.6976757795763992576 y final -7.7183340998195388849 7.7183340998195388849 z final -5.6252196346873990507 5.6252196346873990507 xy final 0.058439586775356100468 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6976757795763992576 5.6976757795763992576 y final -7.7183340998195388849 7.7183340998195388849 z final -5.6252196346873990507 5.6252196346873990507 xy final 0.058439586775356100468 xz final 0.86889399637341846461 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6976757795763992576 5.6976757795763992576 y final -7.7183340998195388849 7.7183340998195388849 z final -5.6252196346873990507 5.6252196346873990507 xy final 0.058439586775356100468 xz final 0.86889399637341846461 yz final -0.11986389211551726208 remap Changing box ... triclinic box = (-5.6976758 -7.7164006 -5.6238105) to (5.6976758 7.7164006 5.6238105) with tilt (0.058424948 0.86867634 -0.11983387) triclinic box = (-5.6976758 -7.7183341 -5.6238105) to (5.6976758 7.7183341 5.6238105) with tilt (0.058424948 0.86867634 -0.11983387) triclinic box = (-5.6976758 -7.7183341 -5.6252196) to (5.6976758 7.7183341 5.6252196) with tilt (0.058424948 0.86867634 -0.11983387) triclinic box = (-5.6976758 -7.7183341 -5.6252196) to (5.6976758 7.7183341 5.6252196) with tilt (0.058439587 0.86867634 -0.11983387) triclinic box = (-5.6976758 -7.7183341 -5.6252196) to (5.6976758 7.7183341 5.6252196) with tilt (0.058439587 0.868894 -0.11983387) triclinic box = (-5.6976758 -7.7183341 -5.6252196) to (5.6976758 7.7183341 5.6252196) with tilt (0.058439587 0.868894 -0.11986389) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29088539 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022897904 estimated relative force accuracy = 6.8956358e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1047 0.088561292 -1.8434944 -977.72747 -2234.5117 5814.8057 -331.81494 850.91372 986.55301 -42.511992 -964.94198 -2205.2916 5738.7671 -327.47588 839.78655 973.65212 Loop time of 4.71e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106639 ave 106639 max 106639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106639 Ave neighs/atom = 555.41146 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 856.17781994165636661 variable argminscale string $(v_currscale) variable argminscale string 0.99799999999999999822 variable argminstep string $(v_stepnum) variable argminstep string -8 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.699103053068276914 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.699103053068276914 5.699103053068276914 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.699103053068276914 5.699103053068276914 y final -7.7202675502453450562 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.699103053068276914 5.699103053068276914 y final -7.7202675502453450562 7.7202675502453450562 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.699103053068276914 5.699103053068276914 y final -7.7202675502453450562 7.7202675502453450562 z final -5.6266287578423801463 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.699103053068276914 5.699103053068276914 y final -7.7202675502453450562 7.7202675502453450562 z final -5.6266287578423801463 5.6266287578423801463 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.699103053068276914 5.699103053068276914 y final -7.7202675502453450562 7.7202675502453450562 z final -5.6266287578423801463 5.6266287578423801463 xy final 0.058454225950400021117 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.699103053068276914 5.699103053068276914 y final -7.7202675502453450562 7.7202675502453450562 z final -5.6266287578423801463 5.6266287578423801463 xy final 0.058454225950400021117 xz final 0.86911165519014521585 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.699103053068276914 5.699103053068276914 y final -7.7202675502453450562 7.7202675502453450562 z final -5.6266287578423801463 5.6266287578423801463 xy final 0.058454225950400021117 xz final 0.86911165519014521585 yz final -0.11989391814059628671 remap Changing box ... triclinic box = (-5.6991031 -7.7183341 -5.6252196) to (5.6991031 7.7183341 5.6252196) with tilt (0.058439587 0.868894 -0.11986389) triclinic box = (-5.6991031 -7.7202676 -5.6252196) to (5.6991031 7.7202676 5.6252196) with tilt (0.058439587 0.868894 -0.11986389) triclinic box = (-5.6991031 -7.7202676 -5.6266288) to (5.6991031 7.7202676 5.6266288) with tilt (0.058439587 0.868894 -0.11986389) triclinic box = (-5.6991031 -7.7202676 -5.6266288) to (5.6991031 7.7202676 5.6266288) with tilt (0.058454226 0.868894 -0.11986389) triclinic box = (-5.6991031 -7.7202676 -5.6266288) to (5.6991031 7.7202676 5.6266288) with tilt (0.058454226 0.86911166 -0.11986389) triclinic box = (-5.6991031 -7.7202676 -5.6266288) to (5.6991031 7.7202676 5.6266288) with tilt (0.058454226 0.86911166 -0.11989392) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29087276 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022913778 estimated relative force accuracy = 6.9004161e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1047 0.077485667 -1.8434958 -1883.9884 -3146.7928 5118.5056 -333.71746 782.85431 991.25193 -42.512024 -1859.3519 -3105.643 5051.5723 -329.35352 772.61713 978.28959 Loop time of 4.81e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106560 ave 106560 max 106560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106560 Ave neighs/atom = 555 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 28.859116835293647796 variable argminscale string $(v_currscale) variable argminscale string 0.99824999999999997069 variable argminstep string $(v_stepnum) variable argminstep string -7 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7005303265601554585 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7005303265601554585 5.7005303265601554585 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7005303265601554585 5.7005303265601554585 y final -7.7222010006711521157 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7005303265601554585 5.7005303265601554585 y final -7.7222010006711521157 7.7222010006711521157 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7005303265601554585 5.7005303265601554585 y final -7.7222010006711521157 7.7222010006711521157 z final -5.6280378809973621301 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7005303265601554585 5.7005303265601554585 y final -7.7222010006711521157 7.7222010006711521157 z final -5.6280378809973621301 5.6280378809973621301 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7005303265601554585 5.7005303265601554585 y final -7.7222010006711521157 7.7222010006711521157 z final -5.6280378809973621301 5.6280378809973621301 xy final 0.058468865125443955644 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7005303265601554585 5.7005303265601554585 y final -7.7222010006711521157 7.7222010006711521157 z final -5.6280378809973621301 5.6280378809973621301 xy final 0.058468865125443955644 xz final 0.86932931400687207812 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7005303265601554585 5.7005303265601554585 y final -7.7222010006711521157 7.7222010006711521157 z final -5.6280378809973621301 5.6280378809973621301 xy final 0.058468865125443955644 xz final 0.86932931400687207812 yz final -0.1199239441656753391 remap Changing box ... triclinic box = (-5.7005303 -7.7202676 -5.6266288) to (5.7005303 7.7202676 5.6266288) with tilt (0.058454226 0.86911166 -0.11989392) triclinic box = (-5.7005303 -7.722201 -5.6266288) to (5.7005303 7.722201 5.6266288) with tilt (0.058454226 0.86911166 -0.11989392) triclinic box = (-5.7005303 -7.722201 -5.6280379) to (5.7005303 7.722201 5.6280379) with tilt (0.058454226 0.86911166 -0.11989392) triclinic box = (-5.7005303 -7.722201 -5.6280379) to (5.7005303 7.722201 5.6280379) with tilt (0.058468865 0.86911166 -0.11989392) triclinic box = (-5.7005303 -7.722201 -5.6280379) to (5.7005303 7.722201 5.6280379) with tilt (0.058468865 0.86932931 -0.11989392) triclinic box = (-5.7005303 -7.722201 -5.6280379) to (5.7005303 7.722201 5.6280379) with tilt (0.058468865 0.86932931 -0.11992394) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29086015 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002292966 estimated relative force accuracy = 6.9051991e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1047 0.066410157 -1.8434916 -2786.6922 -4056.9976 4425.45 -336.51907 715.55665 995.54826 -42.511927 -2750.2514 -4003.9453 4367.5796 -332.1185 706.19951 982.52974 Loop time of 4.51e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106488 ave 106488 max 106488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106488 Ave neighs/atom = 554.625 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7019576000520331149 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7019576000520331149 5.7019576000520331149 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7019576000520331149 5.7019576000520331149 y final -7.7241344510969582871 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7019576000520331149 5.7019576000520331149 y final -7.7241344510969582871 7.7241344510969582871 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7019576000520331149 5.7019576000520331149 y final -7.7241344510969582871 7.7241344510969582871 z final -5.6294470041523441139 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7019576000520331149 5.7019576000520331149 y final -7.7241344510969582871 7.7241344510969582871 z final -5.6294470041523441139 5.6294470041523441139 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7019576000520331149 5.7019576000520331149 y final -7.7241344510969582871 7.7241344510969582871 z final -5.6294470041523441139 5.6294470041523441139 xy final 0.058483504300487883232 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7019576000520331149 5.7019576000520331149 y final -7.7241344510969582871 7.7241344510969582871 z final -5.6294470041523441139 5.6294470041523441139 xy final 0.058483504300487883232 xz final 0.86954697282359894039 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7019576000520331149 5.7019576000520331149 y final -7.7241344510969582871 7.7241344510969582871 z final -5.6294470041523441139 5.6294470041523441139 xy final 0.058483504300487883232 xz final 0.86954697282359894039 yz final -0.11995397019075437761 remap Changing box ... triclinic box = (-5.7019576 -7.722201 -5.6280379) to (5.7019576 7.722201 5.6280379) with tilt (0.058468865 0.86932931 -0.11992394) triclinic box = (-5.7019576 -7.7241345 -5.6280379) to (5.7019576 7.7241345 5.6280379) with tilt (0.058468865 0.86932931 -0.11992394) triclinic box = (-5.7019576 -7.7241345 -5.629447) to (5.7019576 7.7241345 5.629447) with tilt (0.058468865 0.86932931 -0.11992394) triclinic box = (-5.7019576 -7.7241345 -5.629447) to (5.7019576 7.7241345 5.629447) with tilt (0.058483504 0.86932931 -0.11992394) triclinic box = (-5.7019576 -7.7241345 -5.629447) to (5.7019576 7.7241345 5.629447) with tilt (0.058483504 0.86954697 -0.11992394) triclinic box = (-5.7019576 -7.7241345 -5.629447) to (5.7019576 7.7241345 5.629447) with tilt (0.058483504 0.86954697 -0.11995397) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29084753 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022945552 estimated relative force accuracy = 6.9099849e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1047 0.055333736 -1.8434834 -3686.8546 -4964.9005 3733.7978 -338.16897 648.0872 1000.4448 -42.511738 -3638.6426 -4899.9758 3684.972 -333.74683 639.61234 987.36228 Loop time of 4.41e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106440 ave 106440 max 106440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106440 Ave neighs/atom = 554.375 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7033848735439107713 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7033848735439107713 5.7033848735439107713 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7033848735439107713 5.7033848735439107713 y final -7.7260679015227653466 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7033848735439107713 5.7033848735439107713 y final -7.7260679015227653466 7.7260679015227653466 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7033848735439107713 5.7033848735439107713 y final -7.7260679015227653466 7.7260679015227653466 z final -5.6308561273073260978 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7033848735439107713 5.7033848735439107713 y final -7.7260679015227653466 7.7260679015227653466 z final -5.6308561273073260978 5.6308561273073260978 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7033848735439107713 5.7033848735439107713 y final -7.7260679015227653466 7.7260679015227653466 z final -5.6308561273073260978 5.6308561273073260978 xy final 0.058498143475531803881 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7033848735439107713 5.7033848735439107713 y final -7.7260679015227653466 7.7260679015227653466 z final -5.6308561273073260978 5.6308561273073260978 xy final 0.058498143475531803881 xz final 0.86976463164032569164 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7033848735439107713 5.7033848735439107713 y final -7.7260679015227653466 7.7260679015227653466 z final -5.6308561273073260978 5.6308561273073260978 xy final 0.058498143475531803881 xz final 0.86976463164032569164 yz final -0.11998399621583340224 remap Changing box ... triclinic box = (-5.7033849 -7.7241345 -5.629447) to (5.7033849 7.7241345 5.629447) with tilt (0.058483504 0.86954697 -0.11995397) triclinic box = (-5.7033849 -7.7260679 -5.629447) to (5.7033849 7.7260679 5.629447) with tilt (0.058483504 0.86954697 -0.11995397) triclinic box = (-5.7033849 -7.7260679 -5.6308561) to (5.7033849 7.7260679 5.6308561) with tilt (0.058483504 0.86954697 -0.11995397) triclinic box = (-5.7033849 -7.7260679 -5.6308561) to (5.7033849 7.7260679 5.6308561) with tilt (0.058498143 0.86954697 -0.11995397) triclinic box = (-5.7033849 -7.7260679 -5.6308561) to (5.7033849 7.7260679 5.6308561) with tilt (0.058498143 0.86976463 -0.11995397) triclinic box = (-5.7033849 -7.7260679 -5.6308561) to (5.7033849 7.7260679 5.6308561) with tilt (0.058498143 0.86976463 -0.119984) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29083491 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022961453 estimated relative force accuracy = 6.9147734e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1047 0.04425603 -1.8434729 -4585.9725 -5870.6401 3044.0804 -340.4098 580.10592 1005.1074 -42.511496 -4526.003 -5793.8713 3004.2738 -335.95835 572.52003 991.9639 Loop time of 4.51e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106384 ave 106384 max 106384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106384 Ave neighs/atom = 554.08333 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7048121470357884277 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7048121470357884277 5.7048121470357884277 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7048121470357884277 5.7048121470357884277 y final -7.7280013519485715179 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7048121470357884277 5.7048121470357884277 y final -7.7280013519485715179 7.7280013519485715179 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7048121470357884277 5.7048121470357884277 y final -7.7280013519485715179 7.7280013519485715179 z final -5.6322652504623071934 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7048121470357884277 5.7048121470357884277 y final -7.7280013519485715179 7.7280013519485715179 z final -5.6322652504623071934 5.6322652504623071934 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7048121470357884277 5.7048121470357884277 y final -7.7280013519485715179 7.7280013519485715179 z final -5.6322652504623071934 5.6322652504623071934 xy final 0.058512782650575731469 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7048121470357884277 5.7048121470357884277 y final -7.7280013519485715179 7.7280013519485715179 z final -5.6322652504623071934 5.6322652504623071934 xy final 0.058512782650575731469 xz final 0.86998229045705244289 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7048121470357884277 5.7048121470357884277 y final -7.7280013519485715179 7.7280013519485715179 z final -5.6322652504623071934 5.6322652504623071934 xy final 0.058512782650575731469 xz final 0.86998229045705244289 yz final -0.12001402224091244075 remap Changing box ... triclinic box = (-5.7048121 -7.7260679 -5.6308561) to (5.7048121 7.7260679 5.6308561) with tilt (0.058498143 0.86976463 -0.119984) triclinic box = (-5.7048121 -7.7280014 -5.6308561) to (5.7048121 7.7280014 5.6308561) with tilt (0.058498143 0.86976463 -0.119984) triclinic box = (-5.7048121 -7.7280014 -5.6322653) to (5.7048121 7.7280014 5.6322653) with tilt (0.058498143 0.86976463 -0.119984) triclinic box = (-5.7048121 -7.7280014 -5.6322653) to (5.7048121 7.7280014 5.6322653) with tilt (0.058512783 0.86976463 -0.119984) triclinic box = (-5.7048121 -7.7280014 -5.6322653) to (5.7048121 7.7280014 5.6322653) with tilt (0.058512783 0.86998229 -0.119984) triclinic box = (-5.7048121 -7.7280014 -5.6322653) to (5.7048121 7.7280014 5.6322653) with tilt (0.058512783 0.86998229 -0.12001402) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29082229 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022977363 estimated relative force accuracy = 6.9195646e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1047 0.033176969 -1.8434588 -5482.7578 -6774.2887 2356.4654 -342.56224 512.08138 1009.7291 -42.511171 -5411.0612 -6685.7031 2325.6505 -338.08264 505.38502 996.52511 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106328 ave 106328 max 106328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106328 Ave neighs/atom = 553.79167 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7062394205276669723 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7062394205276669723 5.7062394205276669723 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7062394205276669723 5.7062394205276669723 y final -7.7299348023743785774 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7062394205276669723 5.7062394205276669723 y final -7.7299348023743785774 7.7299348023743785774 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7062394205276669723 5.7062394205276669723 y final -7.7299348023743785774 7.7299348023743785774 z final -5.6336743736172900654 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7062394205276669723 5.7062394205276669723 y final -7.7299348023743785774 7.7299348023743785774 z final -5.6336743736172900654 5.6336743736172900654 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7062394205276669723 5.7062394205276669723 y final -7.7299348023743785774 7.7299348023743785774 z final -5.6336743736172900654 5.6336743736172900654 xy final 0.058527421825619665996 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7062394205276669723 5.7062394205276669723 y final -7.7299348023743785774 7.7299348023743785774 z final -5.6336743736172900654 5.6336743736172900654 xy final 0.058527421825619665996 xz final 0.87019994927377930516 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7062394205276669723 5.7062394205276669723 y final -7.7299348023743785774 7.7299348023743785774 z final -5.6336743736172900654 5.6336743736172900654 xy final 0.058527421825619665996 xz final 0.87019994927377930516 yz final -0.12004404826599149314 remap Changing box ... triclinic box = (-5.7062394 -7.7280014 -5.6322653) to (5.7062394 7.7280014 5.6322653) with tilt (0.058512783 0.86998229 -0.12001402) triclinic box = (-5.7062394 -7.7299348 -5.6322653) to (5.7062394 7.7299348 5.6322653) with tilt (0.058512783 0.86998229 -0.12001402) triclinic box = (-5.7062394 -7.7299348 -5.6336744) to (5.7062394 7.7299348 5.6336744) with tilt (0.058512783 0.86998229 -0.12001402) triclinic box = (-5.7062394 -7.7299348 -5.6336744) to (5.7062394 7.7299348 5.6336744) with tilt (0.058527422 0.86998229 -0.12001402) triclinic box = (-5.7062394 -7.7299348 -5.6336744) to (5.7062394 7.7299348 5.6336744) with tilt (0.058527422 0.87019995 -0.12001402) triclinic box = (-5.7062394 -7.7299348 -5.6336744) to (5.7062394 7.7299348 5.6336744) with tilt (0.058527422 0.87019995 -0.12004405) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29080968 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022993282 estimated relative force accuracy = 6.9243586e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1047 0.022116066 -1.8434399 -6377.2447 -7675.1012 1671.1991 -344.83386 444.16956 1014.1566 -42.510734 -6293.8511 -7574.7359 1649.3452 -340.32456 438.36128 1000.8948 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106256 ave 106256 max 106256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106256 Ave neighs/atom = 553.41667 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7076666940195446287 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7076666940195446287 5.7076666940195446287 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7076666940195446287 5.7076666940195446287 y final -7.7318682528001847487 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7076666940195446287 5.7076666940195446287 y final -7.7318682528001847487 7.7318682528001847487 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7076666940195446287 5.7076666940195446287 y final -7.7318682528001847487 7.7318682528001847487 z final -5.635083496772271161 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7076666940195446287 5.7076666940195446287 y final -7.7318682528001847487 7.7318682528001847487 z final -5.635083496772271161 5.635083496772271161 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7076666940195446287 5.7076666940195446287 y final -7.7318682528001847487 7.7318682528001847487 z final -5.635083496772271161 5.635083496772271161 xy final 0.058542061000663586645 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7076666940195446287 5.7076666940195446287 y final -7.7318682528001847487 7.7318682528001847487 z final -5.635083496772271161 5.635083496772271161 xy final 0.058542061000663586645 xz final 0.87041760809050616743 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7076666940195446287 5.7076666940195446287 y final -7.7318682528001847487 7.7318682528001847487 z final -5.635083496772271161 5.635083496772271161 xy final 0.058542061000663586645 xz final 0.87041760809050616743 yz final -0.12007407429107051777 remap Changing box ... triclinic box = (-5.7076667 -7.7299348 -5.6336744) to (5.7076667 7.7299348 5.6336744) with tilt (0.058527422 0.87019995 -0.12004405) triclinic box = (-5.7076667 -7.7318683 -5.6336744) to (5.7076667 7.7318683 5.6336744) with tilt (0.058527422 0.87019995 -0.12004405) triclinic box = (-5.7076667 -7.7318683 -5.6350835) to (5.7076667 7.7318683 5.6350835) with tilt (0.058527422 0.87019995 -0.12004405) triclinic box = (-5.7076667 -7.7318683 -5.6350835) to (5.7076667 7.7318683 5.6350835) with tilt (0.058542061 0.87019995 -0.12004405) triclinic box = (-5.7076667 -7.7318683 -5.6350835) to (5.7076667 7.7318683 5.6350835) with tilt (0.058542061 0.87041761 -0.12004405) triclinic box = (-5.7076667 -7.7318683 -5.6350835) to (5.7076667 7.7318683 5.6350835) with tilt (0.058542061 0.87041761 -0.12007407) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29079706 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002300921 estimated relative force accuracy = 6.9291554e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1047 0.01108606 -1.8434162 -7268.8626 -8573.7622 988.15818 -347.32981 376.23001 1018.8248 -42.510189 -7173.8097 -8461.6454 975.2363 -342.78787 371.31015 1005.5019 Loop time of 4.71e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106168 ave 106168 max 106168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106168 Ave neighs/atom = 552.95833 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7090939675114222851 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7090939675114222851 5.7090939675114222851 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7090939675114222851 5.7090939675114222851 y final -7.73380170322599092 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7090939675114222851 5.7090939675114222851 y final -7.73380170322599092 7.73380170322599092 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7090939675114222851 5.7090939675114222851 y final -7.73380170322599092 7.73380170322599092 z final -5.6364926199272531449 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7090939675114222851 5.7090939675114222851 y final -7.73380170322599092 7.73380170322599092 z final -5.6364926199272531449 5.6364926199272531449 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7090939675114222851 5.7090939675114222851 y final -7.73380170322599092 7.73380170322599092 z final -5.6364926199272531449 5.6364926199272531449 xy final 0.058556700175707514233 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7090939675114222851 5.7090939675114222851 y final -7.73380170322599092 7.73380170322599092 z final -5.6364926199272531449 5.6364926199272531449 xy final 0.058556700175707514233 xz final 0.87063526690723291868 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7090939675114222851 5.7090939675114222851 y final -7.73380170322599092 7.73380170322599092 z final -5.6364926199272531449 5.6364926199272531449 xy final 0.058556700175707514233 xz final 0.87063526690723291868 yz final -0.12010410031614955628 remap Changing box ... triclinic box = (-5.709094 -7.7318683 -5.6350835) to (5.709094 7.7318683 5.6350835) with tilt (0.058542061 0.87041761 -0.12007407) triclinic box = (-5.709094 -7.7338017 -5.6350835) to (5.709094 7.7338017 5.6350835) with tilt (0.058542061 0.87041761 -0.12007407) triclinic box = (-5.709094 -7.7338017 -5.6364926) to (5.709094 7.7338017 5.6364926) with tilt (0.058542061 0.87041761 -0.12007407) triclinic box = (-5.709094 -7.7338017 -5.6364926) to (5.709094 7.7338017 5.6364926) with tilt (0.0585567 0.87041761 -0.12007407) triclinic box = (-5.709094 -7.7338017 -5.6364926) to (5.709094 7.7338017 5.6364926) with tilt (0.0585567 0.87063527 -0.12007407) triclinic box = (-5.709094 -7.7338017 -5.6364926) to (5.709094 7.7338017 5.6364926) with tilt (0.0585567 0.87063527 -0.1201041) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2892422 grid = 15 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00026247404 estimated relative force accuracy = 7.9043278e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16038 5400 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.37 | 10.37 | 10.37 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 1047 0.0011376546 -1.8433899 -8158.0808 -9470.1963 306.83378 -349.64358 308.60327 1023.4326 -42.509581 -8051.3998 -9346.3571 302.82139 -345.07138 304.56775 1010.0494 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106096 ave 106096 max 106096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106096 Ave neighs/atom = 552.58333 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7105212410033008297 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7105212410033008297 5.7105212410033008297 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7105212410033008297 5.7105212410033008297 y final -7.7357351536517979795 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7105212410033008297 5.7105212410033008297 y final -7.7357351536517979795 7.7357351536517979795 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7105212410033008297 5.7105212410033008297 y final -7.7357351536517979795 7.7357351536517979795 z final -5.6379017430822351287 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7105212410033008297 5.7105212410033008297 y final -7.7357351536517979795 7.7357351536517979795 z final -5.6379017430822351287 5.6379017430822351287 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7105212410033008297 5.7105212410033008297 y final -7.7357351536517979795 7.7357351536517979795 z final -5.6379017430822351287 5.6379017430822351287 xy final 0.05857133935075144876 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7105212410033008297 5.7105212410033008297 y final -7.7357351536517979795 7.7357351536517979795 z final -5.6379017430822351287 5.6379017430822351287 xy final 0.05857133935075144876 xz final 0.87085292572395978095 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7105212410033008297 5.7105212410033008297 y final -7.7357351536517979795 7.7357351536517979795 z final -5.6379017430822351287 5.6379017430822351287 xy final 0.05857133935075144876 xz final 0.87085292572395978095 yz final -0.12013412634122860867 remap Changing box ... triclinic box = (-5.7105212 -7.7338017 -5.6364926) to (5.7105212 7.7338017 5.6364926) with tilt (0.0585567 0.87063527 -0.1201041) triclinic box = (-5.7105212 -7.7357352 -5.6364926) to (5.7105212 7.7357352 5.6364926) with tilt (0.0585567 0.87063527 -0.1201041) triclinic box = (-5.7105212 -7.7357352 -5.6379017) to (5.7105212 7.7357352 5.6379017) with tilt (0.0585567 0.87063527 -0.1201041) triclinic box = (-5.7105212 -7.7357352 -5.6379017) to (5.7105212 7.7357352 5.6379017) with tilt (0.058571339 0.87063527 -0.1201041) triclinic box = (-5.7105212 -7.7357352 -5.6379017) to (5.7105212 7.7357352 5.6379017) with tilt (0.058571339 0.87085293 -0.1201041) triclinic box = (-5.7105212 -7.7357352 -5.6379017) to (5.7105212 7.7357352 5.6379017) with tilt (0.058571339 0.87085293 -0.12013413) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29077184 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023041094 estimated relative force accuracy = 6.9387571e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1047 0.011599255 -1.8433572 -9045.363 -10364.84 -370.74493 -351.54302 240.91708 1028.5221 -42.508826 -8927.0792 -10229.302 -365.8968 -346.94599 237.76667 1015.0724 Loop time of 4.81e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106040 ave 106040 max 106040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106040 Ave neighs/atom = 552.29167 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7119485144951775979 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7119485144951775979 5.7119485144951775979 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7119485144951775979 5.7119485144951775979 y final -7.7376686040776032627 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7119485144951775979 5.7119485144951775979 y final -7.7376686040776032627 7.7376686040776032627 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7119485144951775979 5.7119485144951775979 y final -7.7376686040776032627 7.7376686040776032627 z final -5.6393108662372162243 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7119485144951775979 5.7119485144951775979 y final -7.7376686040776032627 7.7376686040776032627 z final -5.6393108662372162243 5.6393108662372162243 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7119485144951775979 5.7119485144951775979 y final -7.7376686040776032627 7.7376686040776032627 z final -5.6393108662372162243 5.6393108662372162243 xy final 0.05858597852579536247 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7119485144951775979 5.7119485144951775979 y final -7.7376686040776032627 7.7376686040776032627 z final -5.6393108662372162243 5.6393108662372162243 xy final 0.05858597852579536247 xz final 0.87107058454068653219 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7119485144951775979 5.7119485144951775979 y final -7.7376686040776032627 7.7376686040776032627 z final -5.6393108662372162243 5.6393108662372162243 xy final 0.05858597852579536247 xz final 0.87107058454068653219 yz final -0.12016415236630761942 remap Changing box ... triclinic box = (-5.7119485 -7.7357352 -5.6379017) to (5.7119485 7.7357352 5.6379017) with tilt (0.058571339 0.87085293 -0.12013413) triclinic box = (-5.7119485 -7.7376686 -5.6379017) to (5.7119485 7.7376686 5.6379017) with tilt (0.058571339 0.87085293 -0.12013413) triclinic box = (-5.7119485 -7.7376686 -5.6393109) to (5.7119485 7.7376686 5.6393109) with tilt (0.058571339 0.87085293 -0.12013413) triclinic box = (-5.7119485 -7.7376686 -5.6393109) to (5.7119485 7.7376686 5.6393109) with tilt (0.058585979 0.87085293 -0.12013413) triclinic box = (-5.7119485 -7.7376686 -5.6393109) to (5.7119485 7.7376686 5.6393109) with tilt (0.058585979 0.87107058 -0.12013413) triclinic box = (-5.7119485 -7.7376686 -5.6393109) to (5.7119485 7.7376686 5.6393109) with tilt (0.058585979 0.87107058 -0.12016415) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29075923 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002305705 estimated relative force accuracy = 6.9435621e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1047 0.022299019 -1.8433208 -9930.0613 -11256.007 -1047.4923 -353.85501 173.27199 1033.3596 -42.507988 -9800.2085 -11108.815 -1033.7946 -349.22774 171.00616 1019.8467 Loop time of 4.71e-07 on 1 procs for 0 steps with 192 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 | | 4.71e-07 | | |100.00 Nlocal: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105904 ave 105904 max 105904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105904 Ave neighs/atom = 551.58333 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7133757879870561425 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7133757879870561425 5.7133757879870561425 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7133757879870561425 5.7133757879870561425 y final -7.7396020545034103222 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7133757879870561425 5.7133757879870561425 y final -7.7396020545034103222 7.7396020545034103222 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7133757879870561425 5.7133757879870561425 y final -7.7396020545034103222 7.7396020545034103222 z final -5.6407199893921990963 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7133757879870561425 5.7133757879870561425 y final -7.7396020545034103222 7.7396020545034103222 z final -5.6407199893921990963 5.6407199893921990963 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7133757879870561425 5.7133757879870561425 y final -7.7396020545034103222 7.7396020545034103222 z final -5.6407199893921990963 5.6407199893921990963 xy final 0.058600617700839296997 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7133757879870561425 5.7133757879870561425 y final -7.7396020545034103222 7.7396020545034103222 z final -5.6407199893921990963 5.6407199893921990963 xy final 0.058600617700839296997 xz final 0.87128824335741339446 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7133757879870561425 5.7133757879870561425 y final -7.7396020545034103222 7.7396020545034103222 z final -5.6407199893921990963 5.6407199893921990963 xy final 0.058600617700839296997 xz final 0.87128824335741339446 yz final -0.12019417839138667181 remap Changing box ... triclinic box = (-5.7133758 -7.7376686 -5.6393109) to (5.7133758 7.7376686 5.6393109) with tilt (0.058585979 0.87107058 -0.12016415) triclinic box = (-5.7133758 -7.7396021 -5.6393109) to (5.7133758 7.7396021 5.6393109) with tilt (0.058585979 0.87107058 -0.12016415) triclinic box = (-5.7133758 -7.7396021 -5.64072) to (5.7133758 7.7396021 5.64072) with tilt (0.058585979 0.87107058 -0.12016415) triclinic box = (-5.7133758 -7.7396021 -5.64072) to (5.7133758 7.7396021 5.64072) with tilt (0.058600618 0.87107058 -0.12016415) triclinic box = (-5.7133758 -7.7396021 -5.64072) to (5.7133758 7.7396021 5.64072) with tilt (0.058600618 0.87128824 -0.12016415) triclinic box = (-5.7133758 -7.7396021 -5.64072) to (5.7133758 7.7396021 5.64072) with tilt (0.058600618 0.87128824 -0.12019418) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29074662 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023073015 estimated relative force accuracy = 6.9483699e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1047 0.033391038 -1.8432812 -10812.277 -12145.793 -1721.9824 -356.0281 105.66868 1038.4656 -42.507075 -10670.888 -11986.966 -1699.4645 -351.37241 104.28687 1024.8858 Loop time of 4.71e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105828 ave 105828 max 105828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105828 Ave neighs/atom = 551.1875 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7148030614789329107 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7148030614789329107 5.7148030614789329107 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7148030614789329107 5.7148030614789329107 y final -7.7415355049292164935 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7148030614789329107 5.7148030614789329107 y final -7.7415355049292164935 7.7415355049292164935 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7148030614789329107 5.7148030614789329107 y final -7.7415355049292164935 7.7415355049292164935 z final -5.6421291125471801919 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7148030614789329107 5.7148030614789329107 y final -7.7415355049292164935 7.7415355049292164935 z final -5.6421291125471801919 5.6421291125471801919 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7148030614789329107 5.7148030614789329107 y final -7.7415355049292164935 7.7415355049292164935 z final -5.6421291125471801919 5.6421291125471801919 xy final 0.058615256875883217647 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7148030614789329107 5.7148030614789329107 y final -7.7415355049292164935 7.7415355049292164935 z final -5.6421291125471801919 5.6421291125471801919 xy final 0.058615256875883217647 xz final 0.87150590217414003469 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7148030614789329107 5.7148030614789329107 y final -7.7415355049292164935 7.7415355049292164935 z final -5.6421291125471801919 5.6421291125471801919 xy final 0.058615256875883217647 xz final 0.87150590217414003469 yz final -0.12022420441646569644 remap Changing box ... triclinic box = (-5.7148031 -7.7396021 -5.64072) to (5.7148031 7.7396021 5.64072) with tilt (0.058600618 0.87128824 -0.12019418) triclinic box = (-5.7148031 -7.7415355 -5.64072) to (5.7148031 7.7415355 5.64072) with tilt (0.058600618 0.87128824 -0.12019418) triclinic box = (-5.7148031 -7.7415355 -5.6421291) to (5.7148031 7.7415355 5.6421291) with tilt (0.058600618 0.87128824 -0.12019418) triclinic box = (-5.7148031 -7.7415355 -5.6421291) to (5.7148031 7.7415355 5.6421291) with tilt (0.058615257 0.87128824 -0.12019418) triclinic box = (-5.7148031 -7.7415355 -5.6421291) to (5.7148031 7.7415355 5.6421291) with tilt (0.058615257 0.8715059 -0.12019418) triclinic box = (-5.7148031 -7.7415355 -5.6421291) to (5.7148031 7.7415355 5.6421291) with tilt (0.058615257 0.8715059 -0.1202242) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29073401 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023088989 estimated relative force accuracy = 6.9531804e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1047 0.044484174 -1.8432373 -11691.962 -13033.362 -2394.6686 -358.50391 37.964264 1043.1543 -42.506063 -11539.069 -12862.928 -2363.3542 -353.81585 37.467815 1029.5133 Loop time of 4.51e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105764 ave 105764 max 105764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105764 Ave neighs/atom = 550.85417 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7162303349708114553 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7162303349708114553 5.7162303349708114553 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7162303349708114553 5.7162303349708114553 y final -7.743468955355023553 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7162303349708114553 5.7162303349708114553 y final -7.743468955355023553 7.743468955355023553 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7162303349708114553 5.7162303349708114553 y final -7.743468955355023553 7.743468955355023553 z final -5.6435382357021621758 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7162303349708114553 5.7162303349708114553 y final -7.743468955355023553 7.743468955355023553 z final -5.6435382357021621758 5.6435382357021621758 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7162303349708114553 5.7162303349708114553 y final -7.743468955355023553 7.743468955355023553 z final -5.6435382357021621758 5.6435382357021621758 xy final 0.058629896050927145235 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7162303349708114553 5.7162303349708114553 y final -7.743468955355023553 7.743468955355023553 z final -5.6435382357021621758 5.6435382357021621758 xy final 0.058629896050927145235 xz final 0.87172356099086689696 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7162303349708114553 5.7162303349708114553 y final -7.743468955355023553 7.743468955355023553 z final -5.6435382357021621758 5.6435382357021621758 xy final 0.058629896050927145235 xz final 0.87172356099086689696 yz final -0.12025423044154473495 remap Changing box ... triclinic box = (-5.7162303 -7.7415355 -5.6421291) to (5.7162303 7.7415355 5.6421291) with tilt (0.058615257 0.8715059 -0.1202242) triclinic box = (-5.7162303 -7.743469 -5.6421291) to (5.7162303 7.743469 5.6421291) with tilt (0.058615257 0.8715059 -0.1202242) triclinic box = (-5.7162303 -7.743469 -5.6435382) to (5.7162303 7.743469 5.6435382) with tilt (0.058615257 0.8715059 -0.1202242) triclinic box = (-5.7162303 -7.743469 -5.6435382) to (5.7162303 7.743469 5.6435382) with tilt (0.058629896 0.8715059 -0.1202242) triclinic box = (-5.7162303 -7.743469 -5.6435382) to (5.7162303 7.743469 5.6435382) with tilt (0.058629896 0.87172356 -0.1202242) triclinic box = (-5.7162303 -7.743469 -5.6435382) to (5.7162303 7.743469 5.6435382) with tilt (0.058629896 0.87172356 -0.12025423) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28917761 grid = 15 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00026339991 estimated relative force accuracy = 7.93221e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16038 5400 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.37 | 10.37 | 10.37 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 1047 0.055576612 -1.8431905 -12569.187 -13919.195 -3064.8167 -360.62907 -29.972182 1047.6422 -42.504983 -12404.823 -13737.177 -3024.7389 -355.91322 -29.580244 1033.9424 Loop time of 4.71e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105704 ave 105704 max 105704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105704 Ave neighs/atom = 550.54167 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7176576084626899998 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7176576084626899998 5.7176576084626899998 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7176576084626899998 5.7176576084626899998 y final -7.7454024057808306125 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7176576084626899998 5.7176576084626899998 y final -7.7454024057808306125 7.7454024057808306125 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7176576084626899998 5.7176576084626899998 y final -7.7454024057808306125 7.7454024057808306125 z final -5.6449473588571441596 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7176576084626899998 5.7176576084626899998 y final -7.7454024057808306125 7.7454024057808306125 z final -5.6449473588571441596 5.6449473588571441596 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7176576084626899998 5.7176576084626899998 y final -7.7454024057808306125 7.7454024057808306125 z final -5.6449473588571441596 5.6449473588571441596 xy final 0.058644535225971079762 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7176576084626899998 5.7176576084626899998 y final -7.7454024057808306125 7.7454024057808306125 z final -5.6449473588571441596 5.6449473588571441596 xy final 0.058644535225971079762 xz final 0.87194121980759387025 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7176576084626899998 5.7176576084626899998 y final -7.7454024057808306125 7.7454024057808306125 z final -5.6449473588571441596 5.6449473588571441596 xy final 0.058644535225971079762 xz final 0.87194121980759387025 yz final -0.12028425646662378734 remap Changing box ... triclinic box = (-5.7176576 -7.743469 -5.6435382) to (5.7176576 7.743469 5.6435382) with tilt (0.058629896 0.87172356 -0.12025423) triclinic box = (-5.7176576 -7.7454024 -5.6435382) to (5.7176576 7.7454024 5.6435382) with tilt (0.058629896 0.87172356 -0.12025423) triclinic box = (-5.7176576 -7.7454024 -5.6449474) to (5.7176576 7.7454024 5.6449474) with tilt (0.058629896 0.87172356 -0.12025423) triclinic box = (-5.7176576 -7.7454024 -5.6449474) to (5.7176576 7.7454024 5.6449474) with tilt (0.058644535 0.87172356 -0.12025423) triclinic box = (-5.7176576 -7.7454024 -5.6449474) to (5.7176576 7.7454024 5.6449474) with tilt (0.058644535 0.87194122 -0.12025423) triclinic box = (-5.7176576 -7.7454024 -5.6449474) to (5.7176576 7.7454024 5.6449474) with tilt (0.058644535 0.87194122 -0.12028426) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2907088 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023120964 estimated relative force accuracy = 6.9628096e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1047 0.066672924 -1.8431405 -13444.947 -14803.284 -3733.799 -362.80639 -97.764166 1052.1477 -42.503829 -13269.131 -14609.706 -3684.9731 -358.06207 -96.48573 1038.389 Loop time of 4.6e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6063 ave 6063 max 6063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105624 ave 105624 max 105624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105624 Ave neighs/atom = 550.125 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7190848819545667681 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7190848819545667681 5.7190848819545667681 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7190848819545667681 5.7190848819545667681 y final -7.7473358562066358957 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7190848819545667681 5.7190848819545667681 y final -7.7473358562066358957 7.7473358562066358957 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7190848819545667681 5.7190848819545667681 y final -7.7473358562066358957 7.7473358562066358957 z final -5.6463564820121252552 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7190848819545667681 5.7190848819545667681 y final -7.7473358562066358957 7.7473358562066358957 z final -5.6463564820121252552 5.6463564820121252552 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7190848819545667681 5.7190848819545667681 y final -7.7473358562066358957 7.7473358562066358957 z final -5.6463564820121252552 5.6463564820121252552 xy final 0.058659174401015000411 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7190848819545667681 5.7190848819545667681 y final -7.7473358562066358957 7.7473358562066358957 z final -5.6463564820121252552 5.6463564820121252552 xy final 0.058659174401015000411 xz final 0.87215887862432051048 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7190848819545667681 5.7190848819545667681 y final -7.7473358562066358957 7.7473358562066358957 z final -5.6463564820121252552 5.6463564820121252552 xy final 0.058659174401015000411 xz final 0.87215887862432051048 yz final -0.12031428249170281197 remap Changing box ... triclinic box = (-5.7190849 -7.7454024 -5.6449474) to (5.7190849 7.7454024 5.6449474) with tilt (0.058644535 0.87194122 -0.12028426) triclinic box = (-5.7190849 -7.7473359 -5.6449474) to (5.7190849 7.7473359 5.6449474) with tilt (0.058644535 0.87194122 -0.12028426) triclinic box = (-5.7190849 -7.7473359 -5.6463565) to (5.7190849 7.7473359 5.6463565) with tilt (0.058644535 0.87194122 -0.12028426) triclinic box = (-5.7190849 -7.7473359 -5.6463565) to (5.7190849 7.7473359 5.6463565) with tilt (0.058659174 0.87194122 -0.12028426) triclinic box = (-5.7190849 -7.7473359 -5.6463565) to (5.7190849 7.7473359 5.6463565) with tilt (0.058659174 0.87215888 -0.12028426) triclinic box = (-5.7190849 -7.7473359 -5.6463565) to (5.7190849 7.7473359 5.6463565) with tilt (0.058659174 0.87215888 -0.12031428) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29069619 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023136965 estimated relative force accuracy = 6.9676284e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1047 0.077768968 -1.8430835 -14317.67 -15683.167 -4400.6063 -365.0687 -165.31052 1056.3754 -42.502516 -14130.442 -15478.083 -4343.0607 -360.29479 -163.1488 1042.5614 Loop time of 4.31e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6030 ave 6030 max 6030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105544 ave 105544 max 105544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105544 Ave neighs/atom = 549.70833 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7205121554464453126 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7205121554464453126 5.7205121554464453126 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7205121554464453126 5.7205121554464453126 y final -7.7492693066324429552 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7205121554464453126 5.7205121554464453126 y final -7.7492693066324429552 7.7492693066324429552 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7205121554464453126 5.7205121554464453126 y final -7.7492693066324429552 7.7492693066324429552 z final -5.647765605167107239 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7205121554464453126 5.7205121554464453126 y final -7.7492693066324429552 7.7492693066324429552 z final -5.647765605167107239 5.647765605167107239 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7205121554464453126 5.7205121554464453126 y final -7.7492693066324429552 7.7492693066324429552 z final -5.647765605167107239 5.647765605167107239 xy final 0.058673813576058927999 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7205121554464453126 5.7205121554464453126 y final -7.7492693066324429552 7.7492693066324429552 z final -5.647765605167107239 5.647765605167107239 xy final 0.058673813576058927999 xz final 0.87237653744104737275 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7205121554464453126 5.7205121554464453126 y final -7.7492693066324429552 7.7492693066324429552 z final -5.647765605167107239 5.647765605167107239 xy final 0.058673813576058927999 xz final 0.87237653744104737275 yz final -0.12034430851678185048 remap Changing box ... triclinic box = (-5.7205122 -7.7473359 -5.6463565) to (5.7205122 7.7473359 5.6463565) with tilt (0.058659174 0.87215888 -0.12031428) triclinic box = (-5.7205122 -7.7492693 -5.6463565) to (5.7205122 7.7492693 5.6463565) with tilt (0.058659174 0.87215888 -0.12031428) triclinic box = (-5.7205122 -7.7492693 -5.6477656) to (5.7205122 7.7492693 5.6477656) with tilt (0.058659174 0.87215888 -0.12031428) triclinic box = (-5.7205122 -7.7492693 -5.6477656) to (5.7205122 7.7492693 5.6477656) with tilt (0.058673814 0.87215888 -0.12031428) triclinic box = (-5.7205122 -7.7492693 -5.6477656) to (5.7205122 7.7492693 5.6477656) with tilt (0.058673814 0.87237654 -0.12031428) triclinic box = (-5.7205122 -7.7492693 -5.6477656) to (5.7205122 7.7492693 5.6477656) with tilt (0.058673814 0.87237654 -0.12034431) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29068359 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023152976 estimated relative force accuracy = 6.9724499e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1047 0.088865872 -1.8430233 -15187.737 -16561.432 -5065.2289 -367.01782 -233.09573 1060.9307 -42.501127 -14989.131 -16344.863 -4998.9922 -362.21842 -230.0476 1047.0572 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6030 ave 6030 max 6030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105488 ave 105488 max 105488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105488 Ave neighs/atom = 549.41667 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7219394289383238572 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7219394289383238572 5.7219394289383238572 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7219394289383238572 5.7219394289383238572 y final -7.7512027570582500147 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7219394289383238572 5.7219394289383238572 y final -7.7512027570582500147 7.7512027570582500147 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7219394289383238572 5.7219394289383238572 y final -7.7512027570582500147 7.7512027570582500147 z final -5.649174728322090111 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7219394289383238572 5.7219394289383238572 y final -7.7512027570582500147 7.7512027570582500147 z final -5.649174728322090111 5.649174728322090111 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7219394289383238572 5.7219394289383238572 y final -7.7512027570582500147 7.7512027570582500147 z final -5.649174728322090111 5.649174728322090111 xy final 0.058688452751102862526 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7219394289383238572 5.7219394289383238572 y final -7.7512027570582500147 7.7512027570582500147 z final -5.649174728322090111 5.649174728322090111 xy final 0.058688452751102862526 xz final 0.87259419625777423501 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7219394289383238572 5.7219394289383238572 y final -7.7512027570582500147 7.7512027570582500147 z final -5.649174728322090111 5.649174728322090111 xy final 0.058688452751102862526 xz final 0.87259419625777423501 yz final -0.12037433454186090287 remap Changing box ... triclinic box = (-5.7219394 -7.7492693 -5.6477656) to (5.7219394 7.7492693 5.6477656) with tilt (0.058673814 0.87237654 -0.12034431) triclinic box = (-5.7219394 -7.7512028 -5.6477656) to (5.7219394 7.7512028 5.6477656) with tilt (0.058673814 0.87237654 -0.12034431) triclinic box = (-5.7219394 -7.7512028 -5.6491747) to (5.7219394 7.7512028 5.6491747) with tilt (0.058673814 0.87237654 -0.12034431) triclinic box = (-5.7219394 -7.7512028 -5.6491747) to (5.7219394 7.7512028 5.6491747) with tilt (0.058688453 0.87237654 -0.12034431) triclinic box = (-5.7219394 -7.7512028 -5.6491747) to (5.7219394 7.7512028 5.6491747) with tilt (0.058688453 0.8725942 -0.12034431) triclinic box = (-5.7219394 -7.7512028 -5.6491747) to (5.7219394 7.7512028 5.6491747) with tilt (0.058688453 0.8725942 -0.12037433) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29067098 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023168995 estimated relative force accuracy = 6.9772741e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1047 0.099963895 -1.8429595 -16055.593 -17438.243 -5727.7525 -369.11969 -300.99446 1065.4452 -42.499656 -15845.639 -17210.208 -5652.8523 -364.29281 -297.05843 1051.5126 Loop time of 4.51e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6030 ave 6030 max 6030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105440 ave 105440 max 105440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105440 Ave neighs/atom = 549.16667 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7233667024302006254 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7233667024302006254 5.7233667024302006254 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7233667024302006254 5.7233667024302006254 y final -7.7531362074840552978 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7233667024302006254 5.7233667024302006254 y final -7.7531362074840552978 7.7531362074840552978 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7233667024302006254 5.7233667024302006254 y final -7.7531362074840552978 7.7531362074840552978 z final -5.6505838514770712067 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7233667024302006254 5.7233667024302006254 y final -7.7531362074840552978 7.7531362074840552978 z final -5.6505838514770712067 5.6505838514770712067 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7233667024302006254 5.7233667024302006254 y final -7.7531362074840552978 7.7531362074840552978 z final -5.6505838514770712067 5.6505838514770712067 xy final 0.058703091926146783175 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7233667024302006254 5.7233667024302006254 y final -7.7531362074840552978 7.7531362074840552978 z final -5.6505838514770712067 5.6505838514770712067 xy final 0.058703091926146783175 xz final 0.87281185507450098626 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7233667024302006254 5.7233667024302006254 y final -7.7531362074840552978 7.7531362074840552978 z final -5.6505838514770712067 5.6505838514770712067 xy final 0.058703091926146783175 xz final 0.87281185507450098626 yz final -0.1204043605669399275 remap Changing box ... triclinic box = (-5.7233667 -7.7512028 -5.6491747) to (5.7233667 7.7512028 5.6491747) with tilt (0.058688453 0.8725942 -0.12037433) triclinic box = (-5.7233667 -7.7531362 -5.6491747) to (5.7233667 7.7531362 5.6491747) with tilt (0.058688453 0.8725942 -0.12037433) triclinic box = (-5.7233667 -7.7531362 -5.6505839) to (5.7233667 7.7531362 5.6505839) with tilt (0.058688453 0.8725942 -0.12037433) triclinic box = (-5.7233667 -7.7531362 -5.6505839) to (5.7233667 7.7531362 5.6505839) with tilt (0.058703092 0.8725942 -0.12037433) triclinic box = (-5.7233667 -7.7531362 -5.6505839) to (5.7233667 7.7531362 5.6505839) with tilt (0.058703092 0.87281186 -0.12037433) triclinic box = (-5.7233667 -7.7531362 -5.6505839) to (5.7233667 7.7531362 5.6505839) with tilt (0.058703092 0.87281186 -0.12040436) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28911306 grid = 15 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00026432832 estimated relative force accuracy = 7.960169e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16038 5400 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.37 | 10.37 | 10.37 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 1047 0.11106221 -1.8428923 -16921.357 -18313.062 -6387.7989 -371.27013 -368.63804 1070.1037 -42.498106 -16700.081 -18073.587 -6304.2673 -366.41513 -363.81746 1056.1102 Loop time of 4.6e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6030 ave 6030 max 6030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105376 ave 105376 max 105376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105376 Ave neighs/atom = 548.83333 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.72479397592207917 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.72479397592207917 5.72479397592207917 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.72479397592207917 5.72479397592207917 y final -7.7550696579098623573 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.72479397592207917 5.72479397592207917 y final -7.7550696579098623573 7.7550696579098623573 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.72479397592207917 5.72479397592207917 y final -7.7550696579098623573 7.7550696579098623573 z final -5.6519929746320531905 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.72479397592207917 5.72479397592207917 y final -7.7550696579098623573 7.7550696579098623573 z final -5.6519929746320531905 5.6519929746320531905 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.72479397592207917 5.72479397592207917 y final -7.7550696579098623573 7.7550696579098623573 z final -5.6519929746320531905 5.6519929746320531905 xy final 0.058717731101190710763 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.72479397592207917 5.72479397592207917 y final -7.7550696579098623573 7.7550696579098623573 z final -5.6519929746320531905 5.6519929746320531905 xy final 0.058717731101190710763 xz final 0.87302951389122784853 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.72479397592207917 5.72479397592207917 y final -7.7550696579098623573 7.7550696579098623573 z final -5.6519929746320531905 5.6519929746320531905 xy final 0.058717731101190710763 xz final 0.87302951389122784853 yz final -0.12043438659201896601 remap Changing box ... triclinic box = (-5.724794 -7.7531362 -5.6505839) to (5.724794 7.7531362 5.6505839) with tilt (0.058703092 0.87281186 -0.12040436) triclinic box = (-5.724794 -7.7550697 -5.6505839) to (5.724794 7.7550697 5.6505839) with tilt (0.058703092 0.87281186 -0.12040436) triclinic box = (-5.724794 -7.7550697 -5.651993) to (5.724794 7.7550697 5.651993) with tilt (0.058703092 0.87281186 -0.12040436) triclinic box = (-5.724794 -7.7550697 -5.651993) to (5.724794 7.7550697 5.651993) with tilt (0.058717731 0.87281186 -0.12040436) triclinic box = (-5.724794 -7.7550697 -5.651993) to (5.724794 7.7550697 5.651993) with tilt (0.058717731 0.87302951 -0.12040436) triclinic box = (-5.724794 -7.7550697 -5.651993) to (5.724794 7.7550697 5.651993) with tilt (0.058717731 0.87302951 -0.12043439) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29064578 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023201062 estimated relative force accuracy = 6.9869309e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1047 0.12216316 -1.8428223 -17785.656 -19186.554 -7046.0964 -373.46733 -436.538 1074.5388 -42.496493 -17553.078 -18935.657 -6953.9565 -368.58359 -430.82951 1060.4873 Loop time of 4.91e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6030 ave 6030 max 6030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105348 ave 105348 max 105348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105348 Ave neighs/atom = 548.6875 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7262212494139559382 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7262212494139559382 5.7262212494139559382 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7262212494139559382 5.7262212494139559382 y final -7.7570031083356676405 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7262212494139559382 5.7262212494139559382 y final -7.7570031083356676405 7.7570031083356676405 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7262212494139559382 5.7262212494139559382 y final -7.7570031083356676405 7.7570031083356676405 z final -5.6534020977870342861 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7262212494139559382 5.7262212494139559382 y final -7.7570031083356676405 7.7570031083356676405 z final -5.6534020977870342861 5.6534020977870342861 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7262212494139559382 5.7262212494139559382 y final -7.7570031083356676405 7.7570031083356676405 z final -5.6534020977870342861 5.6534020977870342861 xy final 0.058732370276234631412 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7262212494139559382 5.7262212494139559382 y final -7.7570031083356676405 7.7570031083356676405 z final -5.6534020977870342861 5.6534020977870342861 xy final 0.058732370276234631412 xz final 0.87324717270795448876 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7262212494139559382 5.7262212494139559382 y final -7.7570031083356676405 7.7570031083356676405 z final -5.6534020977870342861 5.6534020977870342861 xy final 0.058732370276234631412 xz final 0.87324717270795448876 yz final -0.12046441261709799064 remap Changing box ... triclinic box = (-5.7262212 -7.7550697 -5.651993) to (5.7262212 7.7550697 5.651993) with tilt (0.058717731 0.87302951 -0.12043439) triclinic box = (-5.7262212 -7.7570031 -5.651993) to (5.7262212 7.7570031 5.651993) with tilt (0.058717731 0.87302951 -0.12043439) triclinic box = (-5.7262212 -7.7570031 -5.6534021) to (5.7262212 7.7570031 5.6534021) with tilt (0.058717731 0.87302951 -0.12043439) triclinic box = (-5.7262212 -7.7570031 -5.6534021) to (5.7262212 7.7570031 5.6534021) with tilt (0.05873237 0.87302951 -0.12043439) triclinic box = (-5.7262212 -7.7570031 -5.6534021) to (5.7262212 7.7570031 5.6534021) with tilt (0.05873237 0.87324717 -0.12043439) triclinic box = (-5.7262212 -7.7570031 -5.6534021) to (5.7262212 7.7570031 5.6534021) with tilt (0.05873237 0.87324717 -0.12046441) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29063318 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023217109 estimated relative force accuracy = 6.9917634e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1047 0.13326437 -1.8427464 -18646.253 -20057.375 -7702.5661 -375.62876 -504.33764 1079.1765 -42.494741 -18402.421 -19795.09 -7601.8417 -370.71677 -497.74255 1065.0644 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6030 ave 6030 max 6030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105296 ave 105296 max 105296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105296 Ave neighs/atom = 548.41667 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7276485229058344828 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7276485229058344828 5.7276485229058344828 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7276485229058344828 5.7276485229058344828 y final -7.7589365587614755881 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7276485229058344828 5.7276485229058344828 y final -7.7589365587614755881 7.7589365587614755881 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7276485229058344828 5.7276485229058344828 y final -7.7589365587614755881 7.7589365587614755881 z final -5.6548112209420162699 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7276485229058344828 5.7276485229058344828 y final -7.7589365587614755881 7.7589365587614755881 z final -5.6548112209420162699 5.6548112209420162699 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7276485229058344828 5.7276485229058344828 y final -7.7589365587614755881 7.7589365587614755881 z final -5.6548112209420162699 5.6548112209420162699 xy final 0.058747009451278559 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7276485229058344828 5.7276485229058344828 y final -7.7589365587614755881 7.7589365587614755881 z final -5.6548112209420162699 5.6548112209420162699 xy final 0.058747009451278559 xz final 0.87346483152468135103 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7276485229058344828 5.7276485229058344828 y final -7.7589365587614755881 7.7589365587614755881 z final -5.6548112209420162699 5.6548112209420162699 xy final 0.058747009451278559 xz final 0.87346483152468135103 yz final -0.12049443864217704303 remap Changing box ... triclinic box = (-5.7276485 -7.7570031 -5.6534021) to (5.7276485 7.7570031 5.6534021) with tilt (0.05873237 0.87324717 -0.12046441) triclinic box = (-5.7276485 -7.7589366 -5.6534021) to (5.7276485 7.7589366 5.6534021) with tilt (0.05873237 0.87324717 -0.12046441) triclinic box = (-5.7276485 -7.7589366 -5.6548112) to (5.7276485 7.7589366 5.6548112) with tilt (0.05873237 0.87324717 -0.12046441) triclinic box = (-5.7276485 -7.7589366 -5.6548112) to (5.7276485 7.7589366 5.6548112) with tilt (0.058747009 0.87324717 -0.12046441) triclinic box = (-5.7276485 -7.7589366 -5.6548112) to (5.7276485 7.7589366 5.6548112) with tilt (0.058747009 0.87346483 -0.12046441) triclinic box = (-5.7276485 -7.7589366 -5.6548112) to (5.7276485 7.7589366 5.6548112) with tilt (0.058747009 0.87346483 -0.12049444) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29062058 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023233165 estimated relative force accuracy = 6.9965987e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1047 0.14436648 -1.8426678 -19504.861 -20926.249 -8357.2154 -378.00716 -572.02619 1083.6345 -42.492928 -19249.801 -20652.602 -8247.9303 -373.06406 -564.54595 1069.4641 Loop time of 4.51e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6030 ave 6030 max 6030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105208 ave 105208 max 105208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105208 Ave neighs/atom = 547.95833 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7290757963977130274 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7290757963977130274 5.7290757963977130274 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7290757963977130274 5.7290757963977130274 y final -7.7608700091872826476 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7290757963977130274 5.7290757963977130274 y final -7.7608700091872826476 7.7608700091872826476 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7290757963977130274 5.7290757963977130274 y final -7.7608700091872826476 7.7608700091872826476 z final -5.6562203440969991419 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7290757963977130274 5.7290757963977130274 y final -7.7608700091872826476 7.7608700091872826476 z final -5.6562203440969991419 5.6562203440969991419 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7290757963977130274 5.7290757963977130274 y final -7.7608700091872826476 7.7608700091872826476 z final -5.6562203440969991419 5.6562203440969991419 xy final 0.058761648626322493527 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7290757963977130274 5.7290757963977130274 y final -7.7608700091872826476 7.7608700091872826476 z final -5.6562203440969991419 5.6562203440969991419 xy final 0.058761648626322493527 xz final 0.87368249034140832432 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7290757963977130274 5.7290757963977130274 y final -7.7608700091872826476 7.7608700091872826476 z final -5.6562203440969991419 5.6562203440969991419 xy final 0.058761648626322493527 xz final 0.87368249034140832432 yz final -0.12052446466725608154 remap Changing box ... triclinic box = (-5.7290758 -7.7589366 -5.6548112) to (5.7290758 7.7589366 5.6548112) with tilt (0.058747009 0.87346483 -0.12049444) triclinic box = (-5.7290758 -7.76087 -5.6548112) to (5.7290758 7.76087 5.6548112) with tilt (0.058747009 0.87346483 -0.12049444) triclinic box = (-5.7290758 -7.76087 -5.6562203) to (5.7290758 7.76087 5.6562203) with tilt (0.058747009 0.87346483 -0.12049444) triclinic box = (-5.7290758 -7.76087 -5.6562203) to (5.7290758 7.76087 5.6562203) with tilt (0.058761649 0.87346483 -0.12049444) triclinic box = (-5.7290758 -7.76087 -5.6562203) to (5.7290758 7.76087 5.6562203) with tilt (0.058761649 0.87368249 -0.12049444) triclinic box = (-5.7290758 -7.76087 -5.6562203) to (5.7290758 7.76087 5.6562203) with tilt (0.058761649 0.87368249 -0.12052446) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29060798 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002324923 estimated relative force accuracy = 7.0014367e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1047 0.15546999 -1.8425858 -20361.896 -21793.112 -9009.9029 -380.20773 -639.47757 1088.1308 -42.491039 -20095.629 -21508.129 -8892.0828 -375.23586 -631.11529 1073.9016 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6030 ave 6030 max 6030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105148 ave 105148 max 105148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105148 Ave neighs/atom = 547.64583 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7305030698895897956 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7305030698895897956 5.7305030698895897956 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7305030698895897956 5.7305030698895897956 y final -7.7628034596130879308 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7305030698895897956 5.7305030698895897956 y final -7.7628034596130879308 7.7628034596130879308 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7305030698895897956 5.7305030698895897956 y final -7.7628034596130879308 7.7628034596130879308 z final -5.6576294672519802376 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7305030698895897956 5.7305030698895897956 y final -7.7628034596130879308 7.7628034596130879308 z final -5.6576294672519802376 5.6576294672519802376 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7305030698895897956 5.7305030698895897956 y final -7.7628034596130879308 7.7628034596130879308 z final -5.6576294672519802376 5.6576294672519802376 xy final 0.058776287801366414176 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7305030698895897956 5.7305030698895897956 y final -7.7628034596130879308 7.7628034596130879308 z final -5.6576294672519802376 5.6576294672519802376 xy final 0.058776287801366414176 xz final 0.87390014915813496454 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7305030698895897956 5.7305030698895897956 y final -7.7628034596130879308 7.7628034596130879308 z final -5.6576294672519802376 5.6576294672519802376 xy final 0.058776287801366414176 xz final 0.87390014915813496454 yz final -0.12055449069233510617 remap Changing box ... triclinic box = (-5.7305031 -7.76087 -5.6562203) to (5.7305031 7.76087 5.6562203) with tilt (0.058761649 0.87368249 -0.12052446) triclinic box = (-5.7305031 -7.7628035 -5.6562203) to (5.7305031 7.7628035 5.6562203) with tilt (0.058761649 0.87368249 -0.12052446) triclinic box = (-5.7305031 -7.7628035 -5.6576295) to (5.7305031 7.7628035 5.6576295) with tilt (0.058761649 0.87368249 -0.12052446) triclinic box = (-5.7305031 -7.7628035 -5.6576295) to (5.7305031 7.7628035 5.6576295) with tilt (0.058776288 0.87368249 -0.12052446) triclinic box = (-5.7305031 -7.7628035 -5.6576295) to (5.7305031 7.7628035 5.6576295) with tilt (0.058776288 0.87390015 -0.12052446) triclinic box = (-5.7305031 -7.7628035 -5.6576295) to (5.7305031 7.7628035 5.6576295) with tilt (0.058776288 0.87390015 -0.12055449) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28904855 grid = 15 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00026525929 estimated relative force accuracy = 7.9882049e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16038 5400 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.37 | 10.37 | 10.37 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 1047 0.1665733 -1.8424969 -21215.517 -22656.025 -9660.1185 -382.40634 -706.90939 1093.1887 -42.488989 -20938.087 -22359.758 -9533.7957 -377.40571 -697.66533 1078.8934 Loop time of 4.51e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6030 ave 6030 max 6030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105092 ave 105092 max 105092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105092 Ave neighs/atom = 547.35417 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7319303433814683402 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7319303433814683402 5.7319303433814683402 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7319303433814683402 5.7319303433814683402 y final -7.7647369100388949903 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7319303433814683402 5.7319303433814683402 y final -7.7647369100388949903 7.7647369100388949903 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7319303433814683402 5.7319303433814683402 y final -7.7647369100388949903 7.7647369100388949903 z final -5.6590385904069622214 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7319303433814683402 5.7319303433814683402 y final -7.7647369100388949903 7.7647369100388949903 z final -5.6590385904069622214 5.6590385904069622214 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7319303433814683402 5.7319303433814683402 y final -7.7647369100388949903 7.7647369100388949903 z final -5.6590385904069622214 5.6590385904069622214 xy final 0.058790926976410341764 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7319303433814683402 5.7319303433814683402 y final -7.7647369100388949903 7.7647369100388949903 z final -5.6590385904069622214 5.6590385904069622214 xy final 0.058790926976410341764 xz final 0.87411780797486182681 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7319303433814683402 5.7319303433814683402 y final -7.7647369100388949903 7.7647369100388949903 z final -5.6590385904069622214 5.6590385904069622214 xy final 0.058790926976410341764 xz final 0.87411780797486182681 yz final -0.12058451671741415856 remap Changing box ... triclinic box = (-5.7319303 -7.7628035 -5.6576295) to (5.7319303 7.7628035 5.6576295) with tilt (0.058776288 0.87390015 -0.12055449) triclinic box = (-5.7319303 -7.7647369 -5.6576295) to (5.7319303 7.7647369 5.6576295) with tilt (0.058776288 0.87390015 -0.12055449) triclinic box = (-5.7319303 -7.7647369 -5.6590386) to (5.7319303 7.7647369 5.6590386) with tilt (0.058776288 0.87390015 -0.12055449) triclinic box = (-5.7319303 -7.7647369 -5.6590386) to (5.7319303 7.7647369 5.6590386) with tilt (0.058790927 0.87390015 -0.12055449) triclinic box = (-5.7319303 -7.7647369 -5.6590386) to (5.7319303 7.7647369 5.6590386) with tilt (0.058790927 0.87411781 -0.12055449) triclinic box = (-5.7319303 -7.7647369 -5.6590386) to (5.7319303 7.7647369 5.6590386) with tilt (0.058790927 0.87411781 -0.12058452) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29058279 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023281388 estimated relative force accuracy = 7.0111209e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1047 0.1776795 -1.8424044 -22068.387 -23518.085 -10307.699 -384.84599 -774.80298 1098.6977 -42.486855 -21779.805 -23210.545 -10172.908 -379.81346 -764.67109 1084.3303 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6030 ave 6030 max 6030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 104996 ave 104996 max 104996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104996 Ave neighs/atom = 546.85417 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7333576168733459966 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7333576168733459966 5.7333576168733459966 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7333576168733459966 5.7333576168733459966 y final -7.7666703604647020498 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7333576168733459966 5.7333576168733459966 y final -7.7666703604647020498 7.7666703604647020498 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7333576168733459966 5.7333576168733459966 y final -7.7666703604647020498 7.7666703604647020498 z final -5.6604477135619442052 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7333576168733459966 5.7333576168733459966 y final -7.7666703604647020498 7.7666703604647020498 z final -5.6604477135619442052 5.6604477135619442052 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7333576168733459966 5.7333576168733459966 y final -7.7666703604647020498 7.7666703604647020498 z final -5.6604477135619442052 5.6604477135619442052 xy final 0.058805566151454276291 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7333576168733459966 5.7333576168733459966 y final -7.7666703604647020498 7.7666703604647020498 z final -5.6604477135619442052 5.6604477135619442052 xy final 0.058805566151454276291 xz final 0.87433546679158868908 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7333576168733459966 5.7333576168733459966 y final -7.7666703604647020498 7.7666703604647020498 z final -5.6604477135619442052 5.6604477135619442052 xy final 0.058805566151454276291 xz final 0.87433546679158868908 yz final -0.12061454274249319707 remap Changing box ... triclinic box = (-5.7333576 -7.7647369 -5.6590386) to (5.7333576 7.7647369 5.6590386) with tilt (0.058790927 0.87411781 -0.12058452) triclinic box = (-5.7333576 -7.7666704 -5.6590386) to (5.7333576 7.7666704 5.6590386) with tilt (0.058790927 0.87411781 -0.12058452) triclinic box = (-5.7333576 -7.7666704 -5.6604477) to (5.7333576 7.7666704 5.6604477) with tilt (0.058790927 0.87411781 -0.12058452) triclinic box = (-5.7333576 -7.7666704 -5.6604477) to (5.7333576 7.7666704 5.6604477) with tilt (0.058805566 0.87411781 -0.12058452) triclinic box = (-5.7333576 -7.7666704 -5.6604477) to (5.7333576 7.7666704 5.6604477) with tilt (0.058805566 0.87433547 -0.12058452) triclinic box = (-5.7333576 -7.7666704 -5.6604477) to (5.7333576 7.7666704 5.6604477) with tilt (0.058805566 0.87433547 -0.12061454) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2905702 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023297481 estimated relative force accuracy = 7.0159672e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1047 0.18878695 -1.8423037 -22918.617 -24375.373 -10952.357 -387.61684 -842.73131 1104.6241 -42.484534 -22618.916 -24056.622 -10809.136 -382.54808 -831.71113 1090.1793 Loop time of 4.71e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6030 ave 6030 max 6030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 104936 ave 104936 max 104936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104936 Ave neighs/atom = 546.54167 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.734784890365223653 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.734784890365223653 5.734784890365223653 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.734784890365223653 5.734784890365223653 y final -7.7686038108905073329 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.734784890365223653 5.734784890365223653 y final -7.7686038108905073329 7.7686038108905073329 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.734784890365223653 5.734784890365223653 y final -7.7686038108905073329 7.7686038108905073329 z final -5.6618568367169253008 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.734784890365223653 5.734784890365223653 y final -7.7686038108905073329 7.7686038108905073329 z final -5.6618568367169253008 5.6618568367169253008 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.734784890365223653 5.734784890365223653 y final -7.7686038108905073329 7.7686038108905073329 z final -5.6618568367169253008 5.6618568367169253008 xy final 0.05882020532649819694 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.734784890365223653 5.734784890365223653 y final -7.7686038108905073329 7.7686038108905073329 z final -5.6618568367169253008 5.6618568367169253008 xy final 0.05882020532649819694 xz final 0.87455312560831544033 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.734784890365223653 5.734784890365223653 y final -7.7686038108905073329 7.7686038108905073329 z final -5.6618568367169253008 5.6618568367169253008 xy final 0.05882020532649819694 xz final 0.87455312560831544033 yz final -0.1206445687675722217 remap Changing box ... triclinic box = (-5.7347849 -7.7666704 -5.6604477) to (5.7347849 7.7666704 5.6604477) with tilt (0.058805566 0.87433547 -0.12061454) triclinic box = (-5.7347849 -7.7686038 -5.6604477) to (5.7347849 7.7686038 5.6604477) with tilt (0.058805566 0.87433547 -0.12061454) triclinic box = (-5.7347849 -7.7686038 -5.6618568) to (5.7347849 7.7686038 5.6618568) with tilt (0.058805566 0.87433547 -0.12061454) triclinic box = (-5.7347849 -7.7686038 -5.6618568) to (5.7347849 7.7686038 5.6618568) with tilt (0.058820205 0.87433547 -0.12061454) triclinic box = (-5.7347849 -7.7686038 -5.6618568) to (5.7347849 7.7686038 5.6618568) with tilt (0.058820205 0.87455313 -0.12061454) triclinic box = (-5.7347849 -7.7686038 -5.6618568) to (5.7347849 7.7686038 5.6618568) with tilt (0.058820205 0.87455313 -0.12064457) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28900986 grid = 15 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002658191 estimated relative force accuracy = 8.0050633e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16038 5400 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.37 | 10.37 | 10.37 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 1047 0.19989395 -1.8422062 -23766.522 -25233.32 -11597.254 -389.7053 -909.70196 1109.2257 -42.482285 -23455.733 -24903.35 -11445.6 -384.60923 -897.80603 1094.7207 Loop time of 4.81e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6030 ave 6030 max 6030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 104864 ave 104864 max 104864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104864 Ave neighs/atom = 546.16667 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7362121638571013094 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7362121638571013094 5.7362121638571013094 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7362121638571013094 5.7362121638571013094 y final -7.7705372613163143924 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7362121638571013094 5.7362121638571013094 y final -7.7705372613163143924 7.7705372613163143924 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7362121638571013094 5.7362121638571013094 y final -7.7705372613163143924 7.7705372613163143924 z final -5.6632659598719081728 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7362121638571013094 5.7362121638571013094 y final -7.7705372613163143924 7.7705372613163143924 z final -5.6632659598719081728 5.6632659598719081728 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7362121638571013094 5.7362121638571013094 y final -7.7705372613163143924 7.7705372613163143924 z final -5.6632659598719081728 5.6632659598719081728 xy final 0.058834844501542124529 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7362121638571013094 5.7362121638571013094 y final -7.7705372613163143924 7.7705372613163143924 z final -5.6632659598719081728 5.6632659598719081728 xy final 0.058834844501542124529 xz final 0.8747707844250423026 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7362121638571013094 5.7362121638571013094 y final -7.7705372613163143924 7.7705372613163143924 z final -5.6632659598719081728 5.6632659598719081728 xy final 0.058834844501542124529 xz final 0.8747707844250423026 yz final -0.12067459479265127409 remap Changing box ... triclinic box = (-5.7362122 -7.7686038 -5.6618568) to (5.7362122 7.7686038 5.6618568) with tilt (0.058820205 0.87455313 -0.12064457) triclinic box = (-5.7362122 -7.7705373 -5.6618568) to (5.7362122 7.7705373 5.6618568) with tilt (0.058820205 0.87455313 -0.12064457) triclinic box = (-5.7362122 -7.7705373 -5.663266) to (5.7362122 7.7705373 5.663266) with tilt (0.058820205 0.87455313 -0.12064457) triclinic box = (-5.7362122 -7.7705373 -5.663266) to (5.7362122 7.7705373 5.663266) with tilt (0.058834845 0.87455313 -0.12064457) triclinic box = (-5.7362122 -7.7705373 -5.663266) to (5.7362122 7.7705373 5.663266) with tilt (0.058834845 0.87477078 -0.12064457) triclinic box = (-5.7362122 -7.7705373 -5.663266) to (5.7362122 7.7705373 5.663266) with tilt (0.058834845 0.87477078 -0.12067459) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29054501 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023329694 estimated relative force accuracy = 7.025668e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1047 0.21100306 -1.8421051 -24612.786 -26089.942 -12240.161 -391.77887 -977.10401 1113.6867 -42.479952 -24290.931 -25748.771 -12080.1 -386.65569 -964.32668 1099.1234 Loop time of 4.71e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6030 ave 6030 max 6030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 104736 ave 104736 max 104736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104736 Ave neighs/atom = 545.5 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7376394373489789658 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7376394373489789658 5.7376394373489789658 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7376394373489789658 5.7376394373489789658 y final -7.7724707117421196756 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7376394373489789658 5.7376394373489789658 y final -7.7724707117421196756 7.7724707117421196756 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7376394373489789658 5.7376394373489789658 y final -7.7724707117421196756 7.7724707117421196756 z final -5.6646750830268883803 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7376394373489789658 5.7376394373489789658 y final -7.7724707117421196756 7.7724707117421196756 z final -5.6646750830268883803 5.6646750830268883803 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7376394373489789658 5.7376394373489789658 y final -7.7724707117421196756 7.7724707117421196756 z final -5.6646750830268883803 5.6646750830268883803 xy final 0.058849483676586045178 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7376394373489789658 5.7376394373489789658 y final -7.7724707117421196756 7.7724707117421196756 z final -5.6646750830268883803 5.6646750830268883803 xy final 0.058849483676586045178 xz final 0.87498844324176894283 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7376394373489789658 5.7376394373489789658 y final -7.7724707117421196756 7.7724707117421196756 z final -5.6646750830268883803 5.6646750830268883803 xy final 0.058849483676586045178 xz final 0.87498844324176894283 yz final -0.12070462081773028484 remap Changing box ... triclinic box = (-5.7376394 -7.7705373 -5.663266) to (5.7376394 7.7705373 5.663266) with tilt (0.058834845 0.87477078 -0.12067459) triclinic box = (-5.7376394 -7.7724707 -5.663266) to (5.7376394 7.7724707 5.663266) with tilt (0.058834845 0.87477078 -0.12067459) triclinic box = (-5.7376394 -7.7724707 -5.6646751) to (5.7376394 7.7724707 5.6646751) with tilt (0.058834845 0.87477078 -0.12067459) triclinic box = (-5.7376394 -7.7724707 -5.6646751) to (5.7376394 7.7724707 5.6646751) with tilt (0.058849484 0.87477078 -0.12067459) triclinic box = (-5.7376394 -7.7724707 -5.6646751) to (5.7376394 7.7724707 5.6646751) with tilt (0.058849484 0.87498844 -0.12067459) triclinic box = (-5.7376394 -7.7724707 -5.6646751) to (5.7376394 7.7724707 5.6646751) with tilt (0.058849484 0.87498844 -0.12070462) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29053242 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023345814 estimated relative force accuracy = 7.0305225e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1047 0.22211287 -1.8419992 -25456.491 -26943.81 -12880.795 -393.80369 -1044.1281 1118.4281 -42.47751 -25123.603 -26591.473 -12712.356 -388.65403 -1030.4743 1103.8027 Loop time of 4.51e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6030 ave 6030 max 6030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 104684 ave 104684 max 104684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104684 Ave neighs/atom = 545.22917 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(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 28.859116835293647796 found at scale 0.99824999999999997069 at step number -7 change_box all x final $(v_argminscale*v_xlo_orig) $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.699103053068276914 $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.699103053068276914 5.699103053068276914 y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.699103053068276914 5.699103053068276914 y final -7.7202675502453450562 $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.699103053068276914 5.699103053068276914 y final -7.7202675502453450562 7.7202675502453450562 z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.699103053068276914 5.699103053068276914 y final -7.7202675502453450562 7.7202675502453450562 z final -5.6266287578423801463 $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.699103053068276914 5.699103053068276914 y final -7.7202675502453450562 7.7202675502453450562 z final -5.6266287578423801463 5.6266287578423801463 xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.699103053068276914 5.699103053068276914 y final -7.7202675502453450562 7.7202675502453450562 z final -5.6266287578423801463 5.6266287578423801463 xy final 0.058454225950400021117 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.699103053068276914 5.699103053068276914 y final -7.7202675502453450562 7.7202675502453450562 z final -5.6266287578423801463 5.6266287578423801463 xy final 0.058454225950400021117 xz final 0.86911165519014521585 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.699103053068276914 5.699103053068276914 y final -7.7202675502453450562 7.7202675502453450562 z final -5.6266287578423801463 5.6266287578423801463 xy final 0.058454225950400021117 xz final 0.86911165519014521585 yz final -0.11989391814059628671 remap Changing box ... triclinic box = (-5.6991031 -7.7724707 -5.6646751) to (5.6991031 7.7724707 5.6646751) with tilt (0.058849484 0.87498844 -0.12070462) triclinic box = (-5.6991031 -7.7202676 -5.6646751) to (5.6991031 7.7202676 5.6646751) with tilt (0.058849484 0.87498844 -0.12070462) triclinic box = (-5.6991031 -7.7202676 -5.6266288) to (5.6991031 7.7202676 5.6266288) with tilt (0.058849484 0.87498844 -0.12070462) triclinic box = (-5.6991031 -7.7202676 -5.6266288) to (5.6991031 7.7202676 5.6266288) with tilt (0.058454226 0.87498844 -0.12070462) triclinic box = (-5.6991031 -7.7202676 -5.6266288) to (5.6991031 7.7202676 5.6266288) with tilt (0.058454226 0.86911166 -0.12070462) triclinic box = (-5.6991031 -7.7202676 -5.6266288) to (5.6991031 7.7202676 5.6266288) with tilt (0.058454226 0.86911166 -0.11989392) # 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) = 0.29087276 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022913778 estimated relative force accuracy = 6.9004161e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1047 0 -1.8434958 -1883.9884 -3146.7928 5118.5056 -333.71746 782.85431 991.25193 -42.512024 -1859.3519 -3105.643 5051.5723 -329.35352 772.61713 978.28959 1083 0 -1.8435799 -268.15084 -330.24551 920.35329 -277.344 592.24503 182.76532 -42.513963 -264.6443 -325.92697 908.31808 -273.71724 584.5004 180.37534 Loop time of 0.363846 on 1 procs for 36 steps with 192 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 = -42.5120240218821 -42.5139632268269 -42.5139632268269 Force two-norm initial, final = 185.16324 34.775071 Force max component initial, final = 145.81561 26.083008 Final line search alpha, max atom move = 1.8720282e-09 4.8828125e-08 Iterations, force evaluations = 36 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18948 | 0.18948 | 0.18948 | 0.0 | 52.08 Bond | 0.00085274 | 0.00085274 | 0.00085274 | 0.0 | 0.23 Kspace | 0.05776 | 0.05776 | 0.05776 | 0.0 | 15.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018254 | 0.0018254 | 0.0018254 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5227e-05 | 6.5227e-05 | 6.5227e-05 | 0.0 | 0.02 Other | | 0.1139 | | | 31.29 Nlocal: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106560 ave 106560 max 106560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106560 Ave neighs/atom = 555 Ave special neighs/atom = 2.6666667 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) = 0.29087046 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002291153 estimated relative force accuracy = 6.8997392e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 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) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1083 0.13760472 -1.8435799 -272.87131 -332.69872 917.10865 -278.14155 594.05199 182.5755 -42.513963 -269.30304 -328.34811 905.11587 -274.50437 586.28373 180.18801 1131 0.0011960332 -1.8436692 -4102.4819 -5527.8427 1127.9526 -326.73378 486.72357 845.49685 -42.516021 -4048.8348 -5455.5566 1113.2027 -322.46117 480.35882 834.44051 Loop time of 0.152157 on 1 procs for 48 steps with 192 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 = -42.51396322236 -42.5160203085169 -42.5160211644079 Force two-norm initial, final = 32.485776 0.22106841 Force max component initial, final = 3.1732403 0.027581182 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 48 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11602 | 0.11602 | 0.11602 | 0.0 | 76.25 Bond | 0.00046582 | 0.00046582 | 0.00046582 | 0.0 | 0.31 Kspace | 0.034275 | 0.034275 | 0.034275 | 0.0 | 22.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010979 | 0.0010979 | 0.0010979 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003022 | | | 0.20 Nlocal: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106536 ave 106536 max 106536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106536 Ave neighs/atom = 554.875 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "(${fmax_eVperA}<${ftol}) && ($(abs(v_pxx_bar))<${stol}) && ($(abs(v_pyy_bar))<${stol}) && ($(abs(v_pzz_bar))<${stol}) && ($(abs(v_pxy_bar))<${stol}) && ($(abs(v_pxz_bar))<${stol}) && ($(abs(v_pyz_bar))<${stol})" then "jump SELF break" next num jump SELF minloop print "===========================" =========================== print "Minimization iteration: ${num} " Minimization iteration: 5 print "===========================" =========================== # Perform an isotropic energy scan variable xlo_orig string $(xlo) variable xlo_orig string -5.6940094556788949376 variable xhi_orig string $(xhi) variable xhi_orig string 5.6940094556788949376 variable ylo_orig string $(ylo) variable ylo_orig string -7.7094108259456453069 variable yhi_orig string $(yhi) variable yhi_orig string 7.7094108259456453069 variable zlo_orig string $(zlo) variable zlo_orig string -5.6428020186683829351 variable zhi_orig string $(zhi) variable zhi_orig string 5.6428020186683829351 variable xy_orig string $(xy) variable xy_orig string 0.055385413175599453039 variable xz_orig string $(xz) variable xz_orig string 0.87891953476161666092 variable yz_orig string $(yz) variable yz_orig string -0.10819532445463052317 variable minpress string 1e99 variable currscale equal 1+v_scalestep*(v_stepnum) variable stepnum loop -20 20 variable scalestep string 2.5e-4 label startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6655394084005008537 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6655394084005008537 5.6655394084005008537 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6655394084005008537 5.6655394084005008537 y final -7.6708637718159167207 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6655394084005008537 5.6655394084005008537 y final -7.6708637718159167207 7.6708637718159167207 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6655394084005008537 5.6655394084005008537 y final -7.6708637718159167207 7.6708637718159167207 z final -5.6145880085750405897 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6655394084005008537 5.6655394084005008537 y final -7.6708637718159167207 7.6708637718159167207 z final -5.6145880085750405897 5.6145880085750405897 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6655394084005008537 5.6655394084005008537 y final -7.6708637718159167207 7.6708637718159167207 z final -5.6145880085750405897 5.6145880085750405897 xy final 0.05510848610972145234 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6655394084005008537 5.6655394084005008537 y final -7.6708637718159167207 7.6708637718159167207 z final -5.6145880085750405897 5.6145880085750405897 xy final 0.05510848610972145234 xz final 0.87452493708780854043 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6655394084005008537 5.6655394084005008537 y final -7.6708637718159167207 7.6708637718159167207 z final -5.6145880085750405897 5.6145880085750405897 xy final 0.05510848610972145234 xz final 0.87452493708780854043 yz final -0.10765434783235737493 remap Changing box ... triclinic box = (-5.6655394 -7.7094108 -5.642802) to (5.6655394 7.7094108 5.642802) with tilt (0.055385413 0.87891953 -0.10819532) triclinic box = (-5.6655394 -7.6708638 -5.642802) to (5.6655394 7.6708638 5.642802) with tilt (0.055385413 0.87891953 -0.10819532) triclinic box = (-5.6655394 -7.6708638 -5.614588) to (5.6655394 7.6708638 5.614588) with tilt (0.055385413 0.87891953 -0.10819532) triclinic box = (-5.6655394 -7.6708638 -5.614588) to (5.6655394 7.6708638 5.614588) with tilt (0.055108486 0.87891953 -0.10819532) triclinic box = (-5.6655394 -7.6708638 -5.614588) to (5.6655394 7.6708638 5.614588) with tilt (0.055108486 0.87452494 -0.10819532) triclinic box = (-5.6655394 -7.6708638 -5.614588) to (5.6655394 7.6708638 5.614588) with tilt (0.055108486 0.87452494 -0.10765435) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28959999 grid = 15 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00025725809 estimated relative force accuracy = 7.747251e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16038 5400 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.37 | 10.37 | 10.37 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 1131 0.22076275 -1.8431465 14485.108 13197.383 15300.122 -282.63466 1922.0482 752.01295 -42.503968 14295.691 13024.804 15100.046 -278.93872 1896.9141 742.17908 Loop time of 4.71e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108184 ave 108184 max 108184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108184 Ave neighs/atom = 563.45833 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 14140.180235629539311 variable argminscale string $(v_currscale) variable argminscale string 0.99499999999999999556 variable argminstep string $(v_stepnum) variable argminstep string -20 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6669629107644201582 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6669629107644201582 5.6669629107644201582 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6669629107644201582 5.6669629107644201582 y final -7.6727911245224031944 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6669629107644201582 5.6669629107644201582 y final -7.6727911245224031944 7.6727911245224031944 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6669629107644201582 5.6669629107644201582 y final -7.6727911245224031944 7.6727911245224031944 z final -5.6159987090797081066 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6669629107644201582 5.6669629107644201582 y final -7.6727911245224031944 7.6727911245224031944 z final -5.6159987090797081066 5.6159987090797081066 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6669629107644201582 5.6669629107644201582 y final -7.6727911245224031944 7.6727911245224031944 z final -5.6159987090797081066 5.6159987090797081066 xy final 0.055122332463015351334 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6669629107644201582 5.6669629107644201582 y final -7.6727911245224031944 7.6727911245224031944 z final -5.6159987090797081066 5.6159987090797081066 xy final 0.055122332463015351334 xz final 0.87474466697149899641 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6669629107644201582 5.6669629107644201582 y final -7.6727911245224031944 7.6727911245224031944 z final -5.6159987090797081066 5.6159987090797081066 xy final 0.055122332463015351334 xz final 0.87474466697149899641 yz final -0.10768139666347102679 remap Changing box ... triclinic box = (-5.6669629 -7.6708638 -5.614588) to (5.6669629 7.6708638 5.614588) with tilt (0.055108486 0.87452494 -0.10765435) triclinic box = (-5.6669629 -7.6727911 -5.614588) to (5.6669629 7.6727911 5.614588) with tilt (0.055108486 0.87452494 -0.10765435) triclinic box = (-5.6669629 -7.6727911 -5.6159987) to (5.6669629 7.6727911 5.6159987) with tilt (0.055108486 0.87452494 -0.10765435) triclinic box = (-5.6669629 -7.6727911 -5.6159987) to (5.6669629 7.6727911 5.6159987) with tilt (0.055122332 0.87452494 -0.10765435) triclinic box = (-5.6669629 -7.6727911 -5.6159987) to (5.6669629 7.6727911 5.6159987) with tilt (0.055122332 0.87474467 -0.10765435) triclinic box = (-5.6669629 -7.6727911 -5.6159987) to (5.6669629 7.6727911 5.6159987) with tilt (0.055122332 0.87474467 -0.1076814) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29110997 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022612115 estimated relative force accuracy = 6.8095712e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1131 0.20973774 -1.8432107 13531.482 12238.907 14570.549 -285.07204 1849.4949 756.18813 -42.505448 13354.534 12078.862 14380.014 -281.34423 1825.3096 746.29966 Loop time of 5.01e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108124 ave 108124 max 108124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108124 Ave neighs/atom = 563.14583 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 13271.136640245927993 variable argminscale string $(v_currscale) variable argminscale string 0.99524999999999996803 variable argminstep string $(v_stepnum) variable argminstep string -19 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6683864131283403509 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6683864131283403509 5.6683864131283403509 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6683864131283403509 5.6683864131283403509 y final -7.6747184772288905563 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6683864131283403509 5.6683864131283403509 y final -7.6747184772288905563 7.6747184772288905563 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6683864131283403509 5.6683864131283403509 y final -7.6747184772288905563 7.6747184772288905563 z final -5.6174094095843756236 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6683864131283403509 5.6683864131283403509 y final -7.6747184772288905563 7.6747184772288905563 z final -5.6174094095843756236 5.6174094095843756236 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6683864131283403509 5.6683864131283403509 y final -7.6747184772288905563 7.6747184772288905563 z final -5.6174094095843756236 5.6174094095843756236 xy final 0.055136178816309257267 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6683864131283403509 5.6683864131283403509 y final -7.6747184772288905563 7.6747184772288905563 z final -5.6174094095843756236 5.6174094095843756236 xy final 0.055136178816309257267 xz final 0.8749643968551894524 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6683864131283403509 5.6683864131283403509 y final -7.6747184772288905563 7.6747184772288905563 z final -5.6174094095843756236 5.6174094095843756236 xy final 0.055136178816309257267 xz final 0.8749643968551894524 yz final -0.10770844549458469253 remap Changing box ... triclinic box = (-5.6683864 -7.6727911 -5.6159987) to (5.6683864 7.6727911 5.6159987) with tilt (0.055122332 0.87474467 -0.1076814) triclinic box = (-5.6683864 -7.6747185 -5.6159987) to (5.6683864 7.6747185 5.6159987) with tilt (0.055122332 0.87474467 -0.1076814) triclinic box = (-5.6683864 -7.6747185 -5.6174094) to (5.6683864 7.6747185 5.6174094) with tilt (0.055122332 0.87474467 -0.1076814) triclinic box = (-5.6683864 -7.6747185 -5.6174094) to (5.6683864 7.6747185 5.6174094) with tilt (0.055136179 0.87474467 -0.1076814) triclinic box = (-5.6683864 -7.6747185 -5.6174094) to (5.6683864 7.6747185 5.6174094) with tilt (0.055136179 0.8749644 -0.1076814) triclinic box = (-5.6683864 -7.6747185 -5.6174094) to (5.6683864 7.6747185 5.6174094) with tilt (0.055136179 0.8749644 -0.10770845) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29109735 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022627792 estimated relative force accuracy = 6.8142923e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1131 0.19871116 -1.8432725 12580.277 11282.197 13842.744 -287.10218 1777.3304 761.12651 -42.506874 12415.768 11134.662 13661.726 -283.34782 1754.0887 751.17346 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108062 ave 108062 max 108062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108062 Ave neighs/atom = 562.82292 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 12404.052206559528713 variable argminscale string $(v_currscale) variable argminscale string 0.99550000000000005151 variable argminstep string $(v_stepnum) variable argminstep string -18 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6698099154922596554 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6698099154922596554 5.6698099154922596554 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6698099154922596554 5.6698099154922596554 y final -7.6766458299353761419 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6698099154922596554 5.6698099154922596554 y final -7.6766458299353761419 7.6766458299353761419 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6698099154922596554 5.6698099154922596554 y final -7.6766458299353761419 7.6766458299353761419 z final -5.6188201100890422524 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6698099154922596554 5.6698099154922596554 y final -7.6766458299353761419 7.6766458299353761419 z final -5.6188201100890422524 5.6188201100890422524 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6698099154922596554 5.6698099154922596554 y final -7.6766458299353761419 7.6766458299353761419 z final -5.6188201100890422524 5.6188201100890422524 xy final 0.055150025169603156261 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6698099154922596554 5.6698099154922596554 y final -7.6766458299353761419 7.6766458299353761419 z final -5.6188201100890422524 5.6188201100890422524 xy final 0.055150025169603156261 xz final 0.87518412673887979736 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6698099154922596554 5.6698099154922596554 y final -7.6766458299353761419 7.6766458299353761419 z final -5.6188201100890422524 5.6188201100890422524 xy final 0.055150025169603156261 xz final 0.87518412673887979736 yz final -0.10773549432569834439 remap Changing box ... triclinic box = (-5.6698099 -7.6747185 -5.6174094) to (5.6698099 7.6747185 5.6174094) with tilt (0.055136179 0.8749644 -0.10770845) triclinic box = (-5.6698099 -7.6766458 -5.6174094) to (5.6698099 7.6766458 5.6174094) with tilt (0.055136179 0.8749644 -0.10770845) triclinic box = (-5.6698099 -7.6766458 -5.6188201) to (5.6698099 7.6766458 5.6188201) with tilt (0.055136179 0.8749644 -0.10770845) triclinic box = (-5.6698099 -7.6766458 -5.6188201) to (5.6698099 7.6766458 5.6188201) with tilt (0.055150025 0.8749644 -0.10770845) triclinic box = (-5.6698099 -7.6766458 -5.6188201) to (5.6698099 7.6766458 5.6188201) with tilt (0.055150025 0.87518413 -0.10770845) triclinic box = (-5.6698099 -7.6766458 -5.6188201) to (5.6698099 7.6766458 5.6188201) with tilt (0.055150025 0.87518413 -0.10773549) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29108474 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022643478 estimated relative force accuracy = 6.8190161e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1131 0.18768433 -1.8433302 11631.659 10328.149 13117.159 -289.41434 1705.1477 766.04948 -42.508204 11479.555 10193.091 12945.629 -285.62975 1682.85 756.03205 Loop time of 4.81e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107968 ave 107968 max 107968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107968 Ave neighs/atom = 562.33333 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11539.424931051300518 variable argminscale string $(v_currscale) variable argminscale string 0.99575000000000002398 variable argminstep string $(v_stepnum) variable argminstep string -17 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6712334178561789599 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6712334178561789599 5.6712334178561789599 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6712334178561789599 5.6712334178561789599 y final -7.6785731826418626156 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6712334178561789599 5.6712334178561789599 y final -7.6785731826418626156 7.6785731826418626156 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6712334178561789599 5.6712334178561789599 y final -7.6785731826418626156 7.6785731826418626156 z final -5.6202308105937097693 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6712334178561789599 5.6712334178561789599 y final -7.6785731826418626156 7.6785731826418626156 z final -5.6202308105937097693 5.6202308105937097693 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6712334178561789599 5.6712334178561789599 y final -7.6785731826418626156 7.6785731826418626156 z final -5.6202308105937097693 5.6202308105937097693 xy final 0.055163871522897055255 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6712334178561789599 5.6712334178561789599 y final -7.6785731826418626156 7.6785731826418626156 z final -5.6202308105937097693 5.6202308105937097693 xy final 0.055163871522897055255 xz final 0.87540385662257014232 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6712334178561789599 5.6712334178561789599 y final -7.6785731826418626156 7.6785731826418626156 z final -5.6202308105937097693 5.6202308105937097693 xy final 0.055163871522897055255 xz final 0.87540385662257014232 yz final -0.10776254315681199625 remap Changing box ... triclinic box = (-5.6712334 -7.6766458 -5.6188201) to (5.6712334 7.6766458 5.6188201) with tilt (0.055150025 0.87518413 -0.10773549) triclinic box = (-5.6712334 -7.6785732 -5.6188201) to (5.6712334 7.6785732 5.6188201) with tilt (0.055150025 0.87518413 -0.10773549) triclinic box = (-5.6712334 -7.6785732 -5.6202308) to (5.6712334 7.6785732 5.6202308) with tilt (0.055150025 0.87518413 -0.10773549) triclinic box = (-5.6712334 -7.6785732 -5.6202308) to (5.6712334 7.6785732 5.6202308) with tilt (0.055163872 0.87518413 -0.10773549) triclinic box = (-5.6712334 -7.6785732 -5.6202308) to (5.6712334 7.6785732 5.6202308) with tilt (0.055163872 0.87540386 -0.10773549) triclinic box = (-5.6712334 -7.6785732 -5.6202308) to (5.6712334 7.6785732 5.6202308) with tilt (0.055163872 0.87540386 -0.10776254) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29107212 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022659173 estimated relative force accuracy = 6.8237427e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1131 0.17665558 -1.8433832 10685.578 9376.2931 12394.059 -291.72959 1632.7675 771.06698 -42.509427 10545.845 9253.6818 12231.985 -287.91472 1611.4162 760.98394 Loop time of 4.81e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107848 ave 107848 max 107848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107848 Ave neighs/atom = 561.70833 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10677.170643146986549 variable argminscale string $(v_currscale) variable argminscale string 0.99599999999999999645 variable argminstep string $(v_stepnum) variable argminstep string -16 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6726569202200991526 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6726569202200991526 5.6726569202200991526 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6726569202200991526 5.6726569202200991526 y final -7.6805005353483490893 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6726569202200991526 5.6726569202200991526 y final -7.6805005353483490893 7.6805005353483490893 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6726569202200991526 5.6726569202200991526 y final -7.6805005353483490893 7.6805005353483490893 z final -5.6216415110983763981 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6726569202200991526 5.6726569202200991526 y final -7.6805005353483490893 7.6805005353483490893 z final -5.6216415110983763981 5.6216415110983763981 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6726569202200991526 5.6726569202200991526 y final -7.6805005353483490893 7.6805005353483490893 z final -5.6216415110983763981 5.6216415110983763981 xy final 0.055177717876190954249 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6726569202200991526 5.6726569202200991526 y final -7.6805005353483490893 7.6805005353483490893 z final -5.6216415110983763981 5.6216415110983763981 xy final 0.055177717876190954249 xz final 0.87562358650626059831 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6726569202200991526 5.6726569202200991526 y final -7.6805005353483490893 7.6805005353483490893 z final -5.6216415110983763981 5.6216415110983763981 xy final 0.055177717876190954249 xz final 0.87562358650626059831 yz final -0.10778959198792566199 remap Changing box ... triclinic box = (-5.6726569 -7.6785732 -5.6202308) to (5.6726569 7.6785732 5.6202308) with tilt (0.055163872 0.87540386 -0.10776254) triclinic box = (-5.6726569 -7.6805005 -5.6202308) to (5.6726569 7.6805005 5.6202308) with tilt (0.055163872 0.87540386 -0.10776254) triclinic box = (-5.6726569 -7.6805005 -5.6216415) to (5.6726569 7.6805005 5.6216415) with tilt (0.055163872 0.87540386 -0.10776254) triclinic box = (-5.6726569 -7.6805005 -5.6216415) to (5.6726569 7.6805005 5.6216415) with tilt (0.055177718 0.87540386 -0.10776254) triclinic box = (-5.6726569 -7.6805005 -5.6216415) to (5.6726569 7.6805005 5.6216415) with tilt (0.055177718 0.87562359 -0.10776254) triclinic box = (-5.6726569 -7.6805005 -5.6216415) to (5.6726569 7.6805005 5.6216415) with tilt (0.055177718 0.87562359 -0.10778959) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29105951 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022674877 estimated relative force accuracy = 6.8284719e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1131 0.16562473 -1.8434327 9742.4342 8426.8545 11673.012 -293.81702 1560.7704 775.8764 -42.510568 9615.035 8316.6588 11520.367 -289.97485 1540.3606 765.73047 Loop time of 5.01e-07 on 1 procs for 0 steps with 192 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 | | 5.01e-07 | | |100.00 Nlocal: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107808 ave 107808 max 107808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107808 Ave neighs/atom = 561.5 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9817.3535038666959736 variable argminscale string $(v_currscale) variable argminscale string 0.99624999999999996891 variable argminstep string $(v_stepnum) variable argminstep string -15 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6740804225840193453 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6740804225840193453 5.6740804225840193453 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6740804225840193453 5.6740804225840193453 y final -7.682427888054835563 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6740804225840193453 5.6740804225840193453 y final -7.682427888054835563 7.682427888054835563 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6740804225840193453 5.6740804225840193453 y final -7.682427888054835563 7.682427888054835563 z final -5.623052211603043915 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6740804225840193453 5.6740804225840193453 y final -7.682427888054835563 7.682427888054835563 z final -5.623052211603043915 5.623052211603043915 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6740804225840193453 5.6740804225840193453 y final -7.682427888054835563 7.682427888054835563 z final -5.623052211603043915 5.623052211603043915 xy final 0.055191564229484860182 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6740804225840193453 5.6740804225840193453 y final -7.682427888054835563 7.682427888054835563 z final -5.623052211603043915 5.623052211603043915 xy final 0.055191564229484860182 xz final 0.87584331638995105429 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6740804225840193453 5.6740804225840193453 y final -7.682427888054835563 7.682427888054835563 z final -5.623052211603043915 5.623052211603043915 xy final 0.055191564229484860182 xz final 0.87584331638995105429 yz final -0.10781664081903932773 remap Changing box ... triclinic box = (-5.6740804 -7.6805005 -5.6216415) to (5.6740804 7.6805005 5.6216415) with tilt (0.055177718 0.87562359 -0.10778959) triclinic box = (-5.6740804 -7.6824279 -5.6216415) to (5.6740804 7.6824279 5.6216415) with tilt (0.055177718 0.87562359 -0.10778959) triclinic box = (-5.6740804 -7.6824279 -5.6230522) to (5.6740804 7.6824279 5.6230522) with tilt (0.055177718 0.87562359 -0.10778959) triclinic box = (-5.6740804 -7.6824279 -5.6230522) to (5.6740804 7.6824279 5.6230522) with tilt (0.055191564 0.87562359 -0.10778959) triclinic box = (-5.6740804 -7.6824279 -5.6230522) to (5.6740804 7.6824279 5.6230522) with tilt (0.055191564 0.87584332 -0.10778959) triclinic box = (-5.6740804 -7.6824279 -5.6230522) to (5.6740804 7.6824279 5.6230522) with tilt (0.055191564 0.87584332 -0.10781664) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2910469 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022690591 estimated relative force accuracy = 6.833204e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1131 0.15459265 -1.8434767 8802.4786 7480.1598 10954.595 -295.96516 1489.0506 780.81693 -42.511584 8687.3709 7382.3438 10811.344 -292.0949 1469.5786 770.60639 Loop time of 4.71e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107712 ave 107712 max 107712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107712 Ave neighs/atom = 561 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8960.3529852269875846 variable argminscale string $(v_currscale) variable argminscale string 0.9965000000000000524 variable argminstep string $(v_stepnum) variable argminstep string -14 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6755039249479386498 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6755039249479386498 5.6755039249479386498 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6755039249479386498 5.6755039249479386498 y final -7.6843552407613220367 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6755039249479386498 5.6755039249479386498 y final -7.6843552407613220367 7.6843552407613220367 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6755039249479386498 5.6755039249479386498 y final -7.6843552407613220367 7.6843552407613220367 z final -5.6244629121077105438 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6755039249479386498 5.6755039249479386498 y final -7.6843552407613220367 7.6843552407613220367 z final -5.6244629121077105438 5.6244629121077105438 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6755039249479386498 5.6755039249479386498 y final -7.6843552407613220367 7.6843552407613220367 z final -5.6244629121077105438 5.6244629121077105438 xy final 0.055205410582778759176 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6755039249479386498 5.6755039249479386498 y final -7.6843552407613220367 7.6843552407613220367 z final -5.6244629121077105438 5.6244629121077105438 xy final 0.055205410582778759176 xz final 0.87606304627364139925 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6755039249479386498 5.6755039249479386498 y final -7.6843552407613220367 7.6843552407613220367 z final -5.6244629121077105438 5.6244629121077105438 xy final 0.055205410582778759176 xz final 0.87606304627364139925 yz final -0.10784368965015297959 remap Changing box ... triclinic box = (-5.6755039 -7.6824279 -5.6230522) to (5.6755039 7.6824279 5.6230522) with tilt (0.055191564 0.87584332 -0.10781664) triclinic box = (-5.6755039 -7.6843552 -5.6230522) to (5.6755039 7.6843552 5.6230522) with tilt (0.055191564 0.87584332 -0.10781664) triclinic box = (-5.6755039 -7.6843552 -5.6244629) to (5.6755039 7.6843552 5.6244629) with tilt (0.055191564 0.87584332 -0.10781664) triclinic box = (-5.6755039 -7.6843552 -5.6244629) to (5.6755039 7.6843552 5.6244629) with tilt (0.055205411 0.87584332 -0.10781664) triclinic box = (-5.6755039 -7.6843552 -5.6244629) to (5.6755039 7.6843552 5.6244629) with tilt (0.055205411 0.87606305 -0.10781664) triclinic box = (-5.6755039 -7.6843552 -5.6244629) to (5.6755039 7.6843552 5.6244629) with tilt (0.055205411 0.87606305 -0.10784369) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29103429 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022706313 estimated relative force accuracy = 6.8379387e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1131 0.14356051 -1.8435158 7864.7323 6536.2095 10238.518 -298.33892 1417.134 785.58289 -42.512484 7761.8873 6450.7373 10104.632 -294.43762 1398.6025 775.31003 Loop time of 4.7e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107656 ave 107656 max 107656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107656 Ave neighs/atom = 560.70833 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8105.7520704402213596 variable argminscale string $(v_currscale) variable argminscale string 0.99675000000000002487 variable argminstep string $(v_stepnum) variable argminstep string -13 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6769274273118579544 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6769274273118579544 5.6769274273118579544 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6769274273118579544 5.6769274273118579544 y final -7.6862825934678085105 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6769274273118579544 5.6769274273118579544 y final -7.6862825934678085105 7.6862825934678085105 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6769274273118579544 5.6769274273118579544 y final -7.6862825934678085105 7.6862825934678085105 z final -5.6258736126123780608 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6769274273118579544 5.6769274273118579544 y final -7.6862825934678085105 7.6862825934678085105 z final -5.6258736126123780608 5.6258736126123780608 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6769274273118579544 5.6769274273118579544 y final -7.6862825934678085105 7.6862825934678085105 z final -5.6258736126123780608 5.6258736126123780608 xy final 0.055219256936072651232 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6769274273118579544 5.6769274273118579544 y final -7.6862825934678085105 7.6862825934678085105 z final -5.6258736126123780608 5.6258736126123780608 xy final 0.055219256936072651232 xz final 0.87628277615733185524 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6769274273118579544 5.6769274273118579544 y final -7.6862825934678085105 7.6862825934678085105 z final -5.6258736126123780608 5.6258736126123780608 xy final 0.055219256936072651232 xz final 0.87628277615733185524 yz final -0.10787073848126663145 remap Changing box ... triclinic box = (-5.6769274 -7.6843552 -5.6244629) to (5.6769274 7.6843552 5.6244629) with tilt (0.055205411 0.87606305 -0.10784369) triclinic box = (-5.6769274 -7.6862826 -5.6244629) to (5.6769274 7.6862826 5.6244629) with tilt (0.055205411 0.87606305 -0.10784369) triclinic box = (-5.6769274 -7.6862826 -5.6258736) to (5.6769274 7.6862826 5.6258736) with tilt (0.055205411 0.87606305 -0.10784369) triclinic box = (-5.6769274 -7.6862826 -5.6258736) to (5.6769274 7.6862826 5.6258736) with tilt (0.055219257 0.87606305 -0.10784369) triclinic box = (-5.6769274 -7.6862826 -5.6258736) to (5.6769274 7.6862826 5.6258736) with tilt (0.055219257 0.87628278 -0.10784369) triclinic box = (-5.6769274 -7.6862826 -5.6258736) to (5.6769274 7.6862826 5.6258736) with tilt (0.055219257 0.87628278 -0.10787074) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28949656 grid = 15 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00025871416 estimated relative force accuracy = 7.7911002e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16038 5400 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.37 | 10.37 | 10.37 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 1131 0.13252687 -1.843552 6929.4518 5594.4887 9524.6806 -300.71495 1345.4519 790.20291 -42.513319 6838.8372 5521.3311 9400.1289 -296.78258 1327.8578 779.86964 Loop time of 4.91e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107576 ave 107576 max 107576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107576 Ave neighs/atom = 560.29167 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7253.4324258527594793 variable argminscale string $(v_currscale) variable argminscale string 0.99699999999999999734 variable argminstep string $(v_stepnum) variable argminstep string -12 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.678350929675778147 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.678350929675778147 5.678350929675778147 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.678350929675778147 5.678350929675778147 y final -7.6882099461742949842 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.678350929675778147 5.678350929675778147 y final -7.6882099461742949842 7.6882099461742949842 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.678350929675778147 5.678350929675778147 y final -7.6882099461742949842 7.6882099461742949842 z final -5.6272843131170446895 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.678350929675778147 5.678350929675778147 y final -7.6882099461742949842 7.6882099461742949842 z final -5.6272843131170446895 5.6272843131170446895 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.678350929675778147 5.678350929675778147 y final -7.6882099461742949842 7.6882099461742949842 z final -5.6272843131170446895 5.6272843131170446895 xy final 0.055233103289366550226 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.678350929675778147 5.678350929675778147 y final -7.6882099461742949842 7.6882099461742949842 z final -5.6272843131170446895 5.6272843131170446895 xy final 0.055233103289366550226 xz final 0.8765025060410222002 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.678350929675778147 5.678350929675778147 y final -7.6882099461742949842 7.6882099461742949842 z final -5.6272843131170446895 5.6272843131170446895 xy final 0.055233103289366550226 xz final 0.8765025060410222002 yz final -0.10789778731238028331 remap Changing box ... triclinic box = (-5.6783509 -7.6862826 -5.6258736) to (5.6783509 7.6862826 5.6258736) with tilt (0.055219257 0.87628278 -0.10787074) triclinic box = (-5.6783509 -7.6882099 -5.6258736) to (5.6783509 7.6882099 5.6258736) with tilt (0.055219257 0.87628278 -0.10787074) triclinic box = (-5.6783509 -7.6882099 -5.6272843) to (5.6783509 7.6882099 5.6272843) with tilt (0.055219257 0.87628278 -0.10787074) triclinic box = (-5.6783509 -7.6882099 -5.6272843) to (5.6783509 7.6882099 5.6272843) with tilt (0.055233103 0.87628278 -0.10787074) triclinic box = (-5.6783509 -7.6882099 -5.6272843) to (5.6783509 7.6882099 5.6272843) with tilt (0.055233103 0.87650251 -0.10787074) triclinic box = (-5.6783509 -7.6882099 -5.6272843) to (5.6783509 7.6882099 5.6272843) with tilt (0.055233103 0.87650251 -0.10789779) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29100908 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022737785 estimated relative force accuracy = 6.8474164e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1131 0.12149024 -1.8435848 5995.9069 4654.3923 8812.7567 -302.88561 1273.3675 794.80681 -42.514076 5917.5 4593.528 8697.5147 -298.92486 1256.7161 784.41333 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107496 ave 107496 max 107496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107496 Ave neighs/atom = 559.875 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6402.8475815422452797 variable argminscale string $(v_currscale) variable argminscale string 0.9972499999999999698 variable argminstep string $(v_stepnum) variable argminstep string -11 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6797744320396983397 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6797744320396983397 5.6797744320396983397 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6797744320396983397 5.6797744320396983397 y final -7.6901372988807814579 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6797744320396983397 5.6797744320396983397 y final -7.6901372988807814579 7.6901372988807814579 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6797744320396983397 5.6797744320396983397 y final -7.6901372988807814579 7.6901372988807814579 z final -5.6286950136217122065 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6797744320396983397 5.6797744320396983397 y final -7.6901372988807814579 7.6901372988807814579 z final -5.6286950136217122065 5.6286950136217122065 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6797744320396983397 5.6797744320396983397 y final -7.6901372988807814579 7.6901372988807814579 z final -5.6286950136217122065 5.6286950136217122065 xy final 0.055246949642660456159 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6797744320396983397 5.6797744320396983397 y final -7.6901372988807814579 7.6901372988807814579 z final -5.6286950136217122065 5.6286950136217122065 xy final 0.055246949642660456159 xz final 0.87672223592471265619 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6797744320396983397 5.6797744320396983397 y final -7.6901372988807814579 7.6901372988807814579 z final -5.6286950136217122065 5.6286950136217122065 xy final 0.055246949642660456159 xz final 0.87672223592471265619 yz final -0.10792483614349394905 remap Changing box ... triclinic box = (-5.6797744 -7.6882099 -5.6272843) to (5.6797744 7.6882099 5.6272843) with tilt (0.055233103 0.87650251 -0.10789779) triclinic box = (-5.6797744 -7.6901373 -5.6272843) to (5.6797744 7.6901373 5.6272843) with tilt (0.055233103 0.87650251 -0.10789779) triclinic box = (-5.6797744 -7.6901373 -5.628695) to (5.6797744 7.6901373 5.628695) with tilt (0.055233103 0.87650251 -0.10789779) triclinic box = (-5.6797744 -7.6901373 -5.628695) to (5.6797744 7.6901373 5.628695) with tilt (0.05524695 0.87650251 -0.10789779) triclinic box = (-5.6797744 -7.6901373 -5.628695) to (5.6797744 7.6901373 5.628695) with tilt (0.05524695 0.87672224 -0.10789779) triclinic box = (-5.6797744 -7.6901373 -5.628695) to (5.6797744 7.6901373 5.628695) with tilt (0.05524695 0.87672224 -0.10792484) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29099647 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022753535 estimated relative force accuracy = 6.8521593e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1131 0.11045359 -1.8436134 5065.3324 3716.9466 8103.2028 -305.21339 1201.7041 799.33367 -42.514735 4999.0944 3668.3411 7997.2394 -301.2222 1185.9898 788.881 Loop time of 4.81e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107416 ave 107416 max 107416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107416 Ave neighs/atom = 559.45833 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5554.8916204732095139 variable argminscale string $(v_currscale) variable argminscale string 0.99750000000000005329 variable argminstep string $(v_stepnum) variable argminstep string -10 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6811979344036176443 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6811979344036176443 5.6811979344036176443 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6811979344036176443 5.6811979344036176443 y final -7.6920646515872679316 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6811979344036176443 5.6811979344036176443 y final -7.6920646515872679316 7.6920646515872679316 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6811979344036176443 5.6811979344036176443 y final -7.6920646515872679316 7.6920646515872679316 z final -5.6301057141263788353 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6811979344036176443 5.6811979344036176443 y final -7.6920646515872679316 7.6920646515872679316 z final -5.6301057141263788353 5.6301057141263788353 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6811979344036176443 5.6811979344036176443 y final -7.6920646515872679316 7.6920646515872679316 z final -5.6301057141263788353 5.6301057141263788353 xy final 0.055260795995954355153 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6811979344036176443 5.6811979344036176443 y final -7.6920646515872679316 7.6920646515872679316 z final -5.6301057141263788353 5.6301057141263788353 xy final 0.055260795995954355153 xz final 0.87694196580840300115 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6811979344036176443 5.6811979344036176443 y final -7.6920646515872679316 7.6920646515872679316 z final -5.6301057141263788353 5.6301057141263788353 xy final 0.055260795995954355153 xz final 0.87694196580840300115 yz final -0.10795188497460760091 remap Changing box ... triclinic box = (-5.6811979 -7.6901373 -5.628695) to (5.6811979 7.6901373 5.628695) with tilt (0.05524695 0.87672224 -0.10792484) triclinic box = (-5.6811979 -7.6920647 -5.628695) to (5.6811979 7.6920647 5.628695) with tilt (0.05524695 0.87672224 -0.10792484) triclinic box = (-5.6811979 -7.6920647 -5.6301057) to (5.6811979 7.6920647 5.6301057) with tilt (0.05524695 0.87672224 -0.10792484) triclinic box = (-5.6811979 -7.6920647 -5.6301057) to (5.6811979 7.6920647 5.6301057) with tilt (0.055260796 0.87672224 -0.10792484) triclinic box = (-5.6811979 -7.6920647 -5.6301057) to (5.6811979 7.6920647 5.6301057) with tilt (0.055260796 0.87694197 -0.10792484) triclinic box = (-5.6811979 -7.6920647 -5.6301057) to (5.6811979 7.6920647 5.6301057) with tilt (0.055260796 0.87694197 -0.10795188) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29098386 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022769293 estimated relative force accuracy = 6.856905e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1131 0.099415497 -1.8436367 4138.1651 2782.1523 7395.6391 -307.63214 1129.8427 804.12691 -42.515272 4084.0514 2745.7708 7298.9283 -303.60932 1115.068 793.61155 Loop time of 4.71e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107276 ave 107276 max 107276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107276 Ave neighs/atom = 558.72917 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4709.5835265632504161 variable argminscale string $(v_currscale) variable argminscale string 0.99775000000000002576 variable argminstep string $(v_stepnum) variable argminstep string -9 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6826214367675369488 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6826214367675369488 5.6826214367675369488 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6826214367675369488 5.6826214367675369488 y final -7.6939920042937544054 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6826214367675369488 5.6826214367675369488 y final -7.6939920042937544054 7.6939920042937544054 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6826214367675369488 5.6826214367675369488 y final -7.6939920042937544054 7.6939920042937544054 z final -5.6315164146310463522 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6826214367675369488 5.6826214367675369488 y final -7.6939920042937544054 7.6939920042937544054 z final -5.6315164146310463522 5.6315164146310463522 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6826214367675369488 5.6826214367675369488 y final -7.6939920042937544054 7.6939920042937544054 z final -5.6315164146310463522 5.6315164146310463522 xy final 0.055274642349248254147 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6826214367675369488 5.6826214367675369488 y final -7.6939920042937544054 7.6939920042937544054 z final -5.6315164146310463522 5.6315164146310463522 xy final 0.055274642349248254147 xz final 0.87716169569209345713 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6826214367675369488 5.6826214367675369488 y final -7.6939920042937544054 7.6939920042937544054 z final -5.6315164146310463522 5.6315164146310463522 xy final 0.055274642349248254147 xz final 0.87716169569209345713 yz final -0.10797893380572126665 remap Changing box ... triclinic box = (-5.6826214 -7.6920647 -5.6301057) to (5.6826214 7.6920647 5.6301057) with tilt (0.055260796 0.87694197 -0.10795188) triclinic box = (-5.6826214 -7.693992 -5.6301057) to (5.6826214 7.693992 5.6301057) with tilt (0.055260796 0.87694197 -0.10795188) triclinic box = (-5.6826214 -7.693992 -5.6315164) to (5.6826214 7.693992 5.6315164) with tilt (0.055260796 0.87694197 -0.10795188) triclinic box = (-5.6826214 -7.693992 -5.6315164) to (5.6826214 7.693992 5.6315164) with tilt (0.055274642 0.87694197 -0.10795188) triclinic box = (-5.6826214 -7.693992 -5.6315164) to (5.6826214 7.693992 5.6315164) with tilt (0.055274642 0.8771617 -0.10795188) triclinic box = (-5.6826214 -7.693992 -5.6315164) to (5.6826214 7.693992 5.6315164) with tilt (0.055274642 0.8771617 -0.10797893) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29097126 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022785061 estimated relative force accuracy = 6.8616534e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1131 0.088375318 -1.8436565 3212.9348 1849.3254 6691.0896 -309.82581 1058.7456 808.69605 -42.515729 3170.9201 1825.1422 6603.592 -305.7743 1044.9006 798.12095 Loop time of 4.91e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107228 ave 107228 max 107228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107228 Ave neighs/atom = 558.47917 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3866.5514599790631109 variable argminscale string $(v_currscale) variable argminscale string 0.99799999999999999822 variable argminstep string $(v_stepnum) variable argminstep string -8 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6840449391314571415 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6840449391314571415 5.6840449391314571415 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6840449391314571415 5.6840449391314571415 y final -7.6959193570002399909 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6840449391314571415 5.6840449391314571415 y final -7.6959193570002399909 7.6959193570002399909 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6840449391314571415 5.6840449391314571415 y final -7.6959193570002399909 7.6959193570002399909 z final -5.632927115135712981 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6840449391314571415 5.6840449391314571415 y final -7.6959193570002399909 7.6959193570002399909 z final -5.632927115135712981 5.632927115135712981 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6840449391314571415 5.6840449391314571415 y final -7.6959193570002399909 7.6959193570002399909 z final -5.632927115135712981 5.632927115135712981 xy final 0.055288488702542153141 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6840449391314571415 5.6840449391314571415 y final -7.6959193570002399909 7.6959193570002399909 z final -5.632927115135712981 5.632927115135712981 xy final 0.055288488702542153141 xz final 0.8773814255757838021 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6840449391314571415 5.6840449391314571415 y final -7.6959193570002399909 7.6959193570002399909 z final -5.632927115135712981 5.632927115135712981 xy final 0.055288488702542153141 xz final 0.8773814255757838021 yz final -0.10800598263683491851 remap Changing box ... triclinic box = (-5.6840449 -7.693992 -5.6315164) to (5.6840449 7.693992 5.6315164) with tilt (0.055274642 0.8771617 -0.10797893) triclinic box = (-5.6840449 -7.6959194 -5.6315164) to (5.6840449 7.6959194 5.6315164) with tilt (0.055274642 0.8771617 -0.10797893) triclinic box = (-5.6840449 -7.6959194 -5.6329271) to (5.6840449 7.6959194 5.6329271) with tilt (0.055274642 0.8771617 -0.10797893) triclinic box = (-5.6840449 -7.6959194 -5.6329271) to (5.6840449 7.6959194 5.6329271) with tilt (0.055288489 0.8771617 -0.10797893) triclinic box = (-5.6840449 -7.6959194 -5.6329271) to (5.6840449 7.6959194 5.6329271) with tilt (0.055288489 0.87738143 -0.10797893) triclinic box = (-5.6840449 -7.6959194 -5.6329271) to (5.6840449 7.6959194 5.6329271) with tilt (0.055288489 0.87738143 -0.10800598) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29095865 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022800838 estimated relative force accuracy = 6.8664046e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1131 0.077335545 -1.8436731 2289.7355 919.01798 5987.7933 -312.05311 987.12847 813.3704 -42.516111 2259.7932 907.00023 5909.4926 -307.97247 974.22006 802.73418 Loop time of 4.71e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107156 ave 107156 max 107156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107156 Ave neighs/atom = 558.10417 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3025.4286810653311477 variable argminscale string $(v_currscale) variable argminscale string 0.99824999999999997069 variable argminstep string $(v_stepnum) variable argminstep string -7 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6854684414953773341 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6854684414953773341 5.6854684414953773341 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6854684414953773341 5.6854684414953773341 y final -7.6978467097067273528 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6854684414953773341 5.6854684414953773341 y final -7.6978467097067273528 7.6978467097067273528 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6854684414953773341 5.6854684414953773341 y final -7.6978467097067273528 7.6978467097067273528 z final -5.6343378156403804979 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6854684414953773341 5.6854684414953773341 y final -7.6978467097067273528 7.6978467097067273528 z final -5.6343378156403804979 5.6343378156403804979 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6854684414953773341 5.6854684414953773341 y final -7.6978467097067273528 7.6978467097067273528 z final -5.6343378156403804979 5.6343378156403804979 xy final 0.055302335055836059075 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6854684414953773341 5.6854684414953773341 y final -7.6978467097067273528 7.6978467097067273528 z final -5.6343378156403804979 5.6343378156403804979 xy final 0.055302335055836059075 xz final 0.87760115545947425808 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6854684414953773341 5.6854684414953773341 y final -7.6978467097067273528 7.6978467097067273528 z final -5.6343378156403804979 5.6343378156403804979 xy final 0.055302335055836059075 xz final 0.87760115545947425808 yz final -0.10803303146794858425 remap Changing box ... triclinic box = (-5.6854684 -7.6959194 -5.6329271) to (5.6854684 7.6959194 5.6329271) with tilt (0.055288489 0.87738143 -0.10800598) triclinic box = (-5.6854684 -7.6978467 -5.6329271) to (5.6854684 7.6978467 5.6329271) with tilt (0.055288489 0.87738143 -0.10800598) triclinic box = (-5.6854684 -7.6978467 -5.6343378) to (5.6854684 7.6978467 5.6343378) with tilt (0.055288489 0.87738143 -0.10800598) triclinic box = (-5.6854684 -7.6978467 -5.6343378) to (5.6854684 7.6978467 5.6343378) with tilt (0.055302335 0.87738143 -0.10800598) triclinic box = (-5.6854684 -7.6978467 -5.6343378) to (5.6854684 7.6978467 5.6343378) with tilt (0.055302335 0.87760116 -0.10800598) triclinic box = (-5.6854684 -7.6978467 -5.6343378) to (5.6854684 7.6978467 5.6343378) with tilt (0.055302335 0.87760116 -0.10803303) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28941904 grid = 15 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00025981048 estimated relative force accuracy = 7.8241153e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16038 5400 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.37 | 10.37 | 10.37 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 1131 0.066299165 -1.8436846 1369.6659 -8.8979012 5286.9888 -314.35857 915.70491 818.24207 -42.516377 1351.7552 -8.7815458 5217.8523 -310.24779 903.73048 807.54213 Loop time of 4.8e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107064 ave 107064 max 107064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107064 Ave neighs/atom = 557.625 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2186.9419632981789618 variable argminscale string $(v_currscale) variable argminscale string 0.99850000000000005418 variable argminstep string $(v_stepnum) variable argminstep string -6 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6868919438592966387 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6868919438592966387 5.6868919438592966387 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6868919438592966387 5.6868919438592966387 y final -7.6997740624132138265 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6868919438592966387 5.6868919438592966387 y final -7.6997740624132138265 7.6997740624132138265 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6868919438592966387 5.6868919438592966387 y final -7.6997740624132138265 7.6997740624132138265 z final -5.6357485161450480149 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6868919438592966387 5.6868919438592966387 y final -7.6997740624132138265 7.6997740624132138265 z final -5.6357485161450480149 5.6357485161450480149 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6868919438592966387 5.6868919438592966387 y final -7.6997740624132138265 7.6997740624132138265 z final -5.6357485161450480149 5.6357485161450480149 xy final 0.055316181409129958069 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6868919438592966387 5.6868919438592966387 y final -7.6997740624132138265 7.6997740624132138265 z final -5.6357485161450480149 5.6357485161450480149 xy final 0.055316181409129958069 xz final 0.87782088534316471407 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6868919438592966387 5.6868919438592966387 y final -7.6997740624132138265 7.6997740624132138265 z final -5.6357485161450480149 5.6357485161450480149 xy final 0.055316181409129958069 xz final 0.87782088534316471407 yz final -0.10806008029906223611 remap Changing box ... triclinic box = (-5.6868919 -7.6978467 -5.6343378) to (5.6868919 7.6978467 5.6343378) with tilt (0.055302335 0.87760116 -0.10803303) triclinic box = (-5.6868919 -7.6997741 -5.6343378) to (5.6868919 7.6997741 5.6343378) with tilt (0.055302335 0.87760116 -0.10803303) triclinic box = (-5.6868919 -7.6997741 -5.6357485) to (5.6868919 7.6997741 5.6357485) with tilt (0.055302335 0.87760116 -0.10803303) triclinic box = (-5.6868919 -7.6997741 -5.6357485) to (5.6868919 7.6997741 5.6357485) with tilt (0.055316181 0.87760116 -0.10803303) triclinic box = (-5.6868919 -7.6997741 -5.6357485) to (5.6868919 7.6997741 5.6357485) with tilt (0.055316181 0.87782089 -0.10803303) triclinic box = (-5.6868919 -7.6997741 -5.6357485) to (5.6868919 7.6997741 5.6357485) with tilt (0.055316181 0.87782089 -0.10806008) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29093345 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022832419 estimated relative force accuracy = 6.8759151e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1131 0.055260836 -1.8436933 451.05083 -935.01473 4588.1747 -316.40608 843.87387 822.93946 -42.516577 445.15256 -922.78779 4528.1764 -312.26852 832.83875 812.1781 Loop time of 4.7e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106980 ave 106980 max 106980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106980 Ave neighs/atom = 557.1875 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1350.1803758735161409 variable argminscale string $(v_currscale) variable argminscale string 0.99875000000000002665 variable argminstep string $(v_stepnum) variable argminstep string -5 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6883154462232159432 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6883154462232159432 5.6883154462232159432 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6883154462232159432 5.6883154462232159432 y final -7.7017014151196994121 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6883154462232159432 5.6883154462232159432 y final -7.7017014151196994121 7.7017014151196994121 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6883154462232159432 5.6883154462232159432 y final -7.7017014151196994121 7.7017014151196994121 z final -5.6371592166497146437 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6883154462232159432 5.6883154462232159432 y final -7.7017014151196994121 7.7017014151196994121 z final -5.6371592166497146437 5.6371592166497146437 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6883154462232159432 5.6883154462232159432 y final -7.7017014151196994121 7.7017014151196994121 z final -5.6371592166497146437 5.6371592166497146437 xy final 0.055330027762423850124 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6883154462232159432 5.6883154462232159432 y final -7.7017014151196994121 7.7017014151196994121 z final -5.6371592166497146437 5.6371592166497146437 xy final 0.055330027762423850124 xz final 0.87804061522685505903 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6883154462232159432 5.6883154462232159432 y final -7.7017014151196994121 7.7017014151196994121 z final -5.6371592166497146437 5.6371592166497146437 xy final 0.055330027762423850124 xz final 0.87804061522685505903 yz final -0.10808712913017588797 remap Changing box ... triclinic box = (-5.6883154 -7.6997741 -5.6357485) to (5.6883154 7.6997741 5.6357485) with tilt (0.055316181 0.87782089 -0.10806008) triclinic box = (-5.6883154 -7.7017014 -5.6357485) to (5.6883154 7.7017014 5.6357485) with tilt (0.055316181 0.87782089 -0.10806008) triclinic box = (-5.6883154 -7.7017014 -5.6371592) to (5.6883154 7.7017014 5.6371592) with tilt (0.055316181 0.87782089 -0.10806008) triclinic box = (-5.6883154 -7.7017014 -5.6371592) to (5.6883154 7.7017014 5.6371592) with tilt (0.055330028 0.87782089 -0.10806008) triclinic box = (-5.6883154 -7.7017014 -5.6371592) to (5.6883154 7.7017014 5.6371592) with tilt (0.055330028 0.87804062 -0.10806008) triclinic box = (-5.6883154 -7.7017014 -5.6371592) to (5.6883154 7.7017014 5.6371592) with tilt (0.055330028 0.87804062 -0.10808713) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29092085 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022848223 estimated relative force accuracy = 6.8806744e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1131 0.044230129 -1.8436962 -464.64121 -1858.1463 3891.9261 -318.33081 772.35311 827.25206 -42.516644 -458.56522 -1833.8478 3841.0324 -314.16808 762.25326 816.4343 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106896 ave 106896 max 106896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106896 Ave neighs/atom = 556.75 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 516.20644654670945783 variable argminscale string $(v_currscale) variable argminscale string 0.99899999999999999911 variable argminstep string $(v_stepnum) variable argminstep string -4 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6897389485871352477 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6897389485871352477 5.6897389485871352477 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6897389485871352477 5.6897389485871352477 y final -7.7036287678261858858 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6897389485871352477 5.6897389485871352477 y final -7.7036287678261858858 7.7036287678261858858 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6897389485871352477 5.6897389485871352477 y final -7.7036287678261858858 7.7036287678261858858 z final -5.6385699171543812724 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6897389485871352477 5.6897389485871352477 y final -7.7036287678261858858 7.7036287678261858858 z final -5.6385699171543812724 5.6385699171543812724 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6897389485871352477 5.6897389485871352477 y final -7.7036287678261858858 7.7036287678261858858 z final -5.6385699171543812724 5.6385699171543812724 xy final 0.055343874115717749118 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6897389485871352477 5.6897389485871352477 y final -7.7036287678261858858 7.7036287678261858858 z final -5.6385699171543812724 5.6385699171543812724 xy final 0.055343874115717749118 xz final 0.87826034511054540399 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6897389485871352477 5.6897389485871352477 y final -7.7036287678261858858 7.7036287678261858858 z final -5.6385699171543812724 5.6385699171543812724 xy final 0.055343874115717749118 xz final 0.87826034511054540399 yz final -0.10811417796128955371 remap Changing box ... triclinic box = (-5.6897389 -7.7017014 -5.6371592) to (5.6897389 7.7017014 5.6371592) with tilt (0.055330028 0.87804062 -0.10808713) triclinic box = (-5.6897389 -7.7036288 -5.6371592) to (5.6897389 7.7036288 5.6371592) with tilt (0.055330028 0.87804062 -0.10808713) triclinic box = (-5.6897389 -7.7036288 -5.6385699) to (5.6897389 7.7036288 5.6385699) with tilt (0.055330028 0.87804062 -0.10808713) triclinic box = (-5.6897389 -7.7036288 -5.6385699) to (5.6897389 7.7036288 5.6385699) with tilt (0.055343874 0.87804062 -0.10808713) triclinic box = (-5.6897389 -7.7036288 -5.6385699) to (5.6897389 7.7036288 5.6385699) with tilt (0.055343874 0.87826035 -0.10808713) triclinic box = (-5.6897389 -7.7036288 -5.6385699) to (5.6897389 7.7036288 5.6385699) with tilt (0.055343874 0.87826035 -0.10811418) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29090825 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022864036 estimated relative force accuracy = 6.8854365e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1131 0.033240412 -1.8436947 -1377.8485 -2778.3328 3198.1993 -320.40816 701.11194 831.5942 -42.516609 -1359.8308 -2742.0013 3156.3773 -316.21827 691.94369 820.71966 Loop time of 4.71e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106830 ave 106830 max 106830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106830 Ave neighs/atom = 556.40625 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 315.15158839108363509 variable argminscale string $(v_currscale) variable argminscale string 0.99924999999999997158 variable argminstep string $(v_stepnum) variable argminstep string -3 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6911624509510554404 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6911624509510554404 5.6911624509510554404 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6911624509510554404 5.6911624509510554404 y final -7.7055561205326732477 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6911624509510554404 5.6911624509510554404 y final -7.7055561205326732477 7.7055561205326732477 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6911624509510554404 5.6911624509510554404 y final -7.7055561205326732477 7.7055561205326732477 z final -5.6399806176590487894 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6911624509510554404 5.6911624509510554404 y final -7.7055561205326732477 7.7055561205326732477 z final -5.6399806176590487894 5.6399806176590487894 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6911624509510554404 5.6911624509510554404 y final -7.7055561205326732477 7.7055561205326732477 z final -5.6399806176590487894 5.6399806176590487894 xy final 0.055357720469011655051 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6911624509510554404 5.6911624509510554404 y final -7.7055561205326732477 7.7055561205326732477 z final -5.6399806176590487894 5.6399806176590487894 xy final 0.055357720469011655051 xz final 0.87848007499423585998 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6911624509510554404 5.6911624509510554404 y final -7.7055561205326732477 7.7055561205326732477 z final -5.6399806176590487894 5.6399806176590487894 xy final 0.055357720469011655051 xz final 0.87848007499423585998 yz final -0.10814122679240321945 remap Changing box ... triclinic box = (-5.6911625 -7.7036288 -5.6385699) to (5.6911625 7.7036288 5.6385699) with tilt (0.055343874 0.87826035 -0.10811418) triclinic box = (-5.6911625 -7.7055561 -5.6385699) to (5.6911625 7.7055561 5.6385699) with tilt (0.055343874 0.87826035 -0.10811418) triclinic box = (-5.6911625 -7.7055561 -5.6399806) to (5.6911625 7.7055561 5.6399806) with tilt (0.055343874 0.87826035 -0.10811418) triclinic box = (-5.6911625 -7.7055561 -5.6399806) to (5.6911625 7.7055561 5.6399806) with tilt (0.05535772 0.87826035 -0.10811418) triclinic box = (-5.6911625 -7.7055561 -5.6399806) to (5.6911625 7.7055561 5.6399806) with tilt (0.05535772 0.87848007 -0.10811418) triclinic box = (-5.6911625 -7.7055561 -5.6399806) to (5.6911625 7.7055561 5.6399806) with tilt (0.05535772 0.87848007 -0.10814123) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29089565 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022879858 estimated relative force accuracy = 6.8902013e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1131 0.022248901 -1.8436899 -2288.4268 -3696.9313 2506.0655 -322.38546 629.60498 835.94023 -42.5165 -2258.5016 -3648.5875 2473.2943 -318.16971 621.3718 825.00886 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106660 ave 106660 max 106660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106660 Ave neighs/atom = 555.52083 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6925859533149756331 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6925859533149756331 5.6925859533149756331 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6925859533149756331 5.6925859533149756331 y final -7.7074834732391588332 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6925859533149756331 5.6925859533149756331 y final -7.7074834732391588332 7.7074834732391588332 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6925859533149756331 5.6925859533149756331 y final -7.7074834732391588332 7.7074834732391588332 z final -5.6413913181637163063 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6925859533149756331 5.6925859533149756331 y final -7.7074834732391588332 7.7074834732391588332 z final -5.6413913181637163063 5.6413913181637163063 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6925859533149756331 5.6925859533149756331 y final -7.7074834732391588332 7.7074834732391588332 z final -5.6413913181637163063 5.6413913181637163063 xy final 0.055371566822305554045 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6925859533149756331 5.6925859533149756331 y final -7.7074834732391588332 7.7074834732391588332 z final -5.6413913181637163063 5.6413913181637163063 xy final 0.055371566822305554045 xz final 0.87869980487792631596 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6925859533149756331 5.6925859533149756331 y final -7.7074834732391588332 7.7074834732391588332 z final -5.6413913181637163063 5.6413913181637163063 xy final 0.055371566822305554045 xz final 0.87869980487792631596 yz final -0.10816827562351687131 remap Changing box ... triclinic box = (-5.692586 -7.7055561 -5.6399806) to (5.692586 7.7055561 5.6399806) with tilt (0.05535772 0.87848007 -0.10814123) triclinic box = (-5.692586 -7.7074835 -5.6399806) to (5.692586 7.7074835 5.6399806) with tilt (0.05535772 0.87848007 -0.10814123) triclinic box = (-5.692586 -7.7074835 -5.6413913) to (5.692586 7.7074835 5.6413913) with tilt (0.05535772 0.87848007 -0.10814123) triclinic box = (-5.692586 -7.7074835 -5.6413913) to (5.692586 7.7074835 5.6413913) with tilt (0.055371567 0.87848007 -0.10814123) triclinic box = (-5.692586 -7.7074835 -5.6413913) to (5.692586 7.7074835 5.6413913) with tilt (0.055371567 0.8786998 -0.10814123) triclinic box = (-5.692586 -7.7074835 -5.6413913) to (5.692586 7.7074835 5.6413913) with tilt (0.055371567 0.8786998 -0.10816828) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29088305 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022895689 estimated relative force accuracy = 6.8949689e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1131 0.011256717 -1.8436814 -3196.6103 -4613.5173 1816.0091 -324.60939 558.14399 840.7469 -42.516303 -3154.809 -4553.1876 1792.2617 -320.36456 550.84529 829.75267 Loop time of 4.71e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106564 ave 106564 max 106564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106564 Ave neighs/atom = 555.02083 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6940094556788949376 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6940094556788949376 5.6940094556788949376 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6940094556788949376 5.6940094556788949376 y final -7.7094108259456453069 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6940094556788949376 5.6940094556788949376 y final -7.7094108259456453069 7.7094108259456453069 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6940094556788949376 5.6940094556788949376 y final -7.7094108259456453069 7.7094108259456453069 z final -5.6428020186683829351 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6940094556788949376 5.6940094556788949376 y final -7.7094108259456453069 7.7094108259456453069 z final -5.6428020186683829351 5.6428020186683829351 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6940094556788949376 5.6940094556788949376 y final -7.7094108259456453069 7.7094108259456453069 z final -5.6428020186683829351 5.6428020186683829351 xy final 0.055385413175599453039 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6940094556788949376 5.6940094556788949376 y final -7.7094108259456453069 7.7094108259456453069 z final -5.6428020186683829351 5.6428020186683829351 xy final 0.055385413175599453039 xz final 0.87891953476161666092 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6940094556788949376 5.6940094556788949376 y final -7.7094108259456453069 7.7094108259456453069 z final -5.6428020186683829351 5.6428020186683829351 xy final 0.055385413175599453039 xz final 0.87891953476161666092 yz final -0.10819532445463052317 remap Changing box ... triclinic box = (-5.6940095 -7.7074835 -5.6413913) to (5.6940095 7.7074835 5.6413913) with tilt (0.055371567 0.8786998 -0.10816828) triclinic box = (-5.6940095 -7.7094108 -5.6413913) to (5.6940095 7.7094108 5.6413913) with tilt (0.055371567 0.8786998 -0.10816828) triclinic box = (-5.6940095 -7.7094108 -5.642802) to (5.6940095 7.7094108 5.642802) with tilt (0.055371567 0.8786998 -0.10816828) triclinic box = (-5.6940095 -7.7094108 -5.642802) to (5.6940095 7.7094108 5.642802) with tilt (0.055385413 0.8786998 -0.10816828) triclinic box = (-5.6940095 -7.7094108 -5.642802) to (5.6940095 7.7094108 5.642802) with tilt (0.055385413 0.87891953 -0.10816828) triclinic box = (-5.6940095 -7.7094108 -5.642802) to (5.6940095 7.7094108 5.642802) with tilt (0.055385413 0.87891953 -0.10819532) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29087046 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002291153 estimated relative force accuracy = 6.8997392e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1131 0.0011960332 -1.8436692 -4102.4819 -5527.8427 1127.9526 -326.73378 486.72357 845.49685 -42.516021 -4048.8348 -5455.5566 1113.2027 -322.46117 480.35882 834.44051 Loop time of 4.51e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106532 ave 106532 max 106532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106532 Ave neighs/atom = 554.85417 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6954329580428151303 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6954329580428151303 5.6954329580428151303 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6954329580428151303 5.6954329580428151303 y final -7.7113381786521326688 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6954329580428151303 5.6954329580428151303 y final -7.7113381786521326688 7.7113381786521326688 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6954329580428151303 5.6954329580428151303 y final -7.7113381786521326688 7.7113381786521326688 z final -5.6442127191730504521 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6954329580428151303 5.6954329580428151303 y final -7.7113381786521326688 7.7113381786521326688 z final -5.6442127191730504521 5.6442127191730504521 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6954329580428151303 5.6954329580428151303 y final -7.7113381786521326688 7.7113381786521326688 z final -5.6442127191730504521 5.6442127191730504521 xy final 0.055399259528893358973 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6954329580428151303 5.6954329580428151303 y final -7.7113381786521326688 7.7113381786521326688 z final -5.6442127191730504521 5.6442127191730504521 xy final 0.055399259528893358973 xz final 0.87913926464530711691 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6954329580428151303 5.6954329580428151303 y final -7.7113381786521326688 7.7113381786521326688 z final -5.6442127191730504521 5.6442127191730504521 xy final 0.055399259528893358973 xz final 0.87913926464530711691 yz final -0.10822237328574418891 remap Changing box ... triclinic box = (-5.695433 -7.7094108 -5.642802) to (5.695433 7.7094108 5.642802) with tilt (0.055385413 0.87891953 -0.10819532) triclinic box = (-5.695433 -7.7113382 -5.642802) to (5.695433 7.7113382 5.642802) with tilt (0.055385413 0.87891953 -0.10819532) triclinic box = (-5.695433 -7.7113382 -5.6442127) to (5.695433 7.7113382 5.6442127) with tilt (0.055385413 0.87891953 -0.10819532) triclinic box = (-5.695433 -7.7113382 -5.6442127) to (5.695433 7.7113382 5.6442127) with tilt (0.05539926 0.87891953 -0.10819532) triclinic box = (-5.695433 -7.7113382 -5.6442127) to (5.695433 7.7113382 5.6442127) with tilt (0.05539926 0.87913926 -0.10819532) triclinic box = (-5.695433 -7.7113382 -5.6442127) to (5.695433 7.7113382 5.6442127) with tilt (0.05539926 0.87913926 -0.10822237) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29085786 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022927379 estimated relative force accuracy = 6.9045122e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1131 0.011294386 -1.8436523 -5005.7648 -6439.3406 442.24462 -328.40502 415.59593 850.50067 -42.515633 -4940.3057 -6355.135 436.4615 -324.11056 410.16129 839.3789 Loop time of 4.51e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106464 ave 106464 max 106464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106464 Ave neighs/atom = 554.5 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6968564604067344348 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6968564604067344348 5.6968564604067344348 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6968564604067344348 5.6968564604067344348 y final -7.7132655313586173662 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6968564604067344348 5.6968564604067344348 y final -7.7132655313586173662 7.7132655313586173662 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6968564604067344348 5.6968564604067344348 y final -7.7132655313586173662 7.7132655313586173662 z final -5.6456234196777170808 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6968564604067344348 5.6968564604067344348 y final -7.7132655313586173662 7.7132655313586173662 z final -5.6456234196777170808 5.6456234196777170808 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6968564604067344348 5.6968564604067344348 y final -7.7132655313586173662 7.7132655313586173662 z final -5.6456234196777170808 5.6456234196777170808 xy final 0.055413105882187251028 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6968564604067344348 5.6968564604067344348 y final -7.7132655313586173662 7.7132655313586173662 z final -5.6456234196777170808 5.6456234196777170808 xy final 0.055413105882187251028 xz final 0.87935899452899746187 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6968564604067344348 5.6968564604067344348 y final -7.7132655313586173662 7.7132655313586173662 z final -5.6456234196777170808 5.6456234196777170808 xy final 0.055413105882187251028 xz final 0.87935899452899746187 yz final -0.10824942211685782689 remap Changing box ... triclinic box = (-5.6968565 -7.7113382 -5.6442127) to (5.6968565 7.7113382 5.6442127) with tilt (0.05539926 0.87913926 -0.10822237) triclinic box = (-5.6968565 -7.7132655 -5.6442127) to (5.6968565 7.7132655 5.6442127) with tilt (0.05539926 0.87913926 -0.10822237) triclinic box = (-5.6968565 -7.7132655 -5.6456234) to (5.6968565 7.7132655 5.6456234) with tilt (0.05539926 0.87913926 -0.10822237) triclinic box = (-5.6968565 -7.7132655 -5.6456234) to (5.6968565 7.7132655 5.6456234) with tilt (0.055413106 0.87913926 -0.10822237) triclinic box = (-5.6968565 -7.7132655 -5.6456234) to (5.6968565 7.7132655 5.6456234) with tilt (0.055413106 0.87935899 -0.10822237) triclinic box = (-5.6968565 -7.7132655 -5.6456234) to (5.6968565 7.7132655 5.6456234) with tilt (0.055413106 0.87935899 -0.10824942) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29084527 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022943238 estimated relative force accuracy = 6.909288e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1131 0.02209282 -1.8436288 -5903.9993 -7348.768 -241.30173 -330.50063 345.48831 855.19744 -42.515091 -5826.7943 -7252.6701 -238.14629 -326.17876 340.97045 844.01425 Loop time of 4.31e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106384 ave 106384 max 106384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106384 Ave neighs/atom = 554.08333 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6982799627706546275 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6982799627706546275 5.6982799627706546275 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6982799627706546275 5.6982799627706546275 y final -7.7151928840651047281 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6982799627706546275 5.6982799627706546275 y final -7.7151928840651047281 7.7151928840651047281 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6982799627706546275 5.6982799627706546275 y final -7.7151928840651047281 7.7151928840651047281 z final -5.6470341201823845978 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6982799627706546275 5.6982799627706546275 y final -7.7151928840651047281 7.7151928840651047281 z final -5.6470341201823845978 5.6470341201823845978 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6982799627706546275 5.6982799627706546275 y final -7.7151928840651047281 7.7151928840651047281 z final -5.6470341201823845978 5.6470341201823845978 xy final 0.055426952235481156961 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6982799627706546275 5.6982799627706546275 y final -7.7151928840651047281 7.7151928840651047281 z final -5.6470341201823845978 5.6470341201823845978 xy final 0.055426952235481156961 xz final 0.87957872441268791786 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6982799627706546275 5.6982799627706546275 y final -7.7151928840651047281 7.7151928840651047281 z final -5.6470341201823845978 5.6470341201823845978 xy final 0.055426952235481156961 xz final 0.87957872441268791786 yz final -0.10827647094797149263 remap Changing box ... triclinic box = (-5.69828 -7.7132655 -5.6456234) to (5.69828 7.7132655 5.6456234) with tilt (0.055413106 0.87935899 -0.10824942) triclinic box = (-5.69828 -7.7151929 -5.6456234) to (5.69828 7.7151929 5.6456234) with tilt (0.055413106 0.87935899 -0.10824942) triclinic box = (-5.69828 -7.7151929 -5.6470341) to (5.69828 7.7151929 5.6470341) with tilt (0.055413106 0.87935899 -0.10824942) triclinic box = (-5.69828 -7.7151929 -5.6470341) to (5.69828 7.7151929 5.6470341) with tilt (0.055426952 0.87935899 -0.10824942) triclinic box = (-5.69828 -7.7151929 -5.6470341) to (5.69828 7.7151929 5.6470341) with tilt (0.055426952 0.87957872 -0.10824942) triclinic box = (-5.69828 -7.7151929 -5.6470341) to (5.69828 7.7151929 5.6470341) with tilt (0.055426952 0.87957872 -0.10827647) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29083268 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022959106 estimated relative force accuracy = 6.9140664e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1131 0.033146516 -1.843604 -6802.4591 -8256.0698 -922.75774 -332.47198 274.46399 860.17303 -42.514518 -6713.5051 -8148.1073 -910.69108 -328.12434 270.8749 848.92477 Loop time of 4.51e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106320 ave 106320 max 106320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106320 Ave neighs/atom = 553.75 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6997034651345730438 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6997034651345730438 5.6997034651345730438 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6997034651345730438 5.6997034651345730438 y final -7.7171202367715903137 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6997034651345730438 5.6997034651345730438 y final -7.7171202367715903137 7.7171202367715903137 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6997034651345730438 5.6997034651345730438 y final -7.7171202367715903137 7.7171202367715903137 z final -5.6484448206870503384 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6997034651345730438 5.6997034651345730438 y final -7.7171202367715903137 7.7171202367715903137 z final -5.6484448206870503384 5.6484448206870503384 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6997034651345730438 5.6997034651345730438 y final -7.7171202367715903137 7.7171202367715903137 z final -5.6484448206870503384 5.6484448206870503384 xy final 0.055440798588775049016 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6997034651345730438 5.6997034651345730438 y final -7.7171202367715903137 7.7171202367715903137 z final -5.6484448206870503384 5.6484448206870503384 xy final 0.055440798588775049016 xz final 0.8797984542963781518 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6997034651345730438 5.6997034651345730438 y final -7.7171202367715903137 7.7171202367715903137 z final -5.6484448206870503384 5.6484448206870503384 xy final 0.055440798588775049016 xz final 0.8797984542963781518 yz final -0.10830351977908514449 remap Changing box ... triclinic box = (-5.6997035 -7.7151929 -5.6470341) to (5.6997035 7.7151929 5.6470341) with tilt (0.055426952 0.87957872 -0.10827647) triclinic box = (-5.6997035 -7.7171202 -5.6470341) to (5.6997035 7.7171202 5.6470341) with tilt (0.055426952 0.87957872 -0.10827647) triclinic box = (-5.6997035 -7.7171202 -5.6484448) to (5.6997035 7.7171202 5.6484448) with tilt (0.055426952 0.87957872 -0.10827647) triclinic box = (-5.6997035 -7.7171202 -5.6484448) to (5.6997035 7.7171202 5.6484448) with tilt (0.055440799 0.87957872 -0.10827647) triclinic box = (-5.6997035 -7.7171202 -5.6484448) to (5.6997035 7.7171202 5.6484448) with tilt (0.055440799 0.87979845 -0.10827647) triclinic box = (-5.6997035 -7.7171202 -5.6484448) to (5.6997035 7.7171202 5.6484448) with tilt (0.055440799 0.87979845 -0.10830352) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29082008 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022974982 estimated relative force accuracy = 6.9188477e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1131 0.044200612 -1.843576 -7698.7108 -9161.3811 -1602.5595 -334.52895 203.32191 864.90822 -42.513872 -7598.0368 -9041.5802 -1581.6033 -330.1544 200.66313 853.59805 Loop time of 4.71e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106240 ave 106240 max 106240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106240 Ave neighs/atom = 553.33333 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7011269674984932365 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7011269674984932365 5.7011269674984932365 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7011269674984932365 5.7011269674984932365 y final -7.7190475894780767874 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7011269674984932365 5.7011269674984932365 y final -7.7190475894780767874 7.7190475894780767874 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7011269674984932365 5.7011269674984932365 y final -7.7190475894780767874 7.7190475894780767874 z final -5.6498555211917178553 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7011269674984932365 5.7011269674984932365 y final -7.7190475894780767874 7.7190475894780767874 z final -5.6498555211917178553 5.6498555211917178553 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7011269674984932365 5.7011269674984932365 y final -7.7190475894780767874 7.7190475894780767874 z final -5.6498555211917178553 5.6498555211917178553 xy final 0.05545464494206894801 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7011269674984932365 5.7011269674984932365 y final -7.7190475894780767874 7.7190475894780767874 z final -5.6498555211917178553 5.6498555211917178553 xy final 0.05545464494206894801 xz final 0.88001818418006860778 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7011269674984932365 5.7011269674984932365 y final -7.7190475894780767874 7.7190475894780767874 z final -5.6498555211917178553 5.6498555211917178553 xy final 0.05545464494206894801 xz final 0.88001818418006860778 yz final -0.10833056861019881023 remap Changing box ... triclinic box = (-5.701127 -7.7171202 -5.6484448) to (5.701127 7.7171202 5.6484448) with tilt (0.055440799 0.87979845 -0.10830352) triclinic box = (-5.701127 -7.7190476 -5.6484448) to (5.701127 7.7190476 5.6484448) with tilt (0.055440799 0.87979845 -0.10830352) triclinic box = (-5.701127 -7.7190476 -5.6498555) to (5.701127 7.7190476 5.6498555) with tilt (0.055440799 0.87979845 -0.10830352) triclinic box = (-5.701127 -7.7190476 -5.6498555) to (5.701127 7.7190476 5.6498555) with tilt (0.055454645 0.87979845 -0.10830352) triclinic box = (-5.701127 -7.7190476 -5.6498555) to (5.701127 7.7190476 5.6498555) with tilt (0.055454645 0.88001818 -0.10830352) triclinic box = (-5.701127 -7.7190476 -5.6498555) to (5.701127 7.7190476 5.6498555) with tilt (0.055454645 0.88001818 -0.10833057) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29080749 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022990868 estimated relative force accuracy = 6.9236317e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1131 0.055256576 -1.8435441 -8592.5882 -10064.285 -2280.2343 -336.61343 132.17803 869.53003 -42.513136 -8480.2252 -9932.6772 -2250.4163 -332.21163 130.44957 858.15941 Loop time of 4.51e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106116 ave 106116 max 106116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106116 Ave neighs/atom = 552.6875 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7025504698624134292 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7025504698624134292 5.7025504698624134292 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7025504698624134292 5.7025504698624134292 y final -7.7209749421845641493 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7025504698624134292 5.7025504698624134292 y final -7.7209749421845641493 7.7209749421845641493 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7025504698624134292 5.7025504698624134292 y final -7.7209749421845641493 7.7209749421845641493 z final -5.6512662216963862605 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7025504698624134292 5.7025504698624134292 y final -7.7209749421845641493 7.7209749421845641493 z final -5.6512662216963862605 5.6512662216963862605 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7025504698624134292 5.7025504698624134292 y final -7.7209749421845641493 7.7209749421845641493 z final -5.6512662216963862605 5.6512662216963862605 xy final 0.055468491295362853943 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7025504698624134292 5.7025504698624134292 y final -7.7209749421845641493 7.7209749421845641493 z final -5.6512662216963862605 5.6512662216963862605 xy final 0.055468491295362853943 xz final 0.88023791406375917479 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7025504698624134292 5.7025504698624134292 y final -7.7209749421845641493 7.7209749421845641493 z final -5.6512662216963862605 5.6512662216963862605 xy final 0.055468491295362853943 xz final 0.88023791406375917479 yz final -0.10835761744131247597 remap Changing box ... triclinic box = (-5.7025505 -7.7190476 -5.6498555) to (5.7025505 7.7190476 5.6498555) with tilt (0.055454645 0.88001818 -0.10833057) triclinic box = (-5.7025505 -7.7209749 -5.6498555) to (5.7025505 7.7209749 5.6498555) with tilt (0.055454645 0.88001818 -0.10833057) triclinic box = (-5.7025505 -7.7209749 -5.6512662) to (5.7025505 7.7209749 5.6512662) with tilt (0.055454645 0.88001818 -0.10833057) triclinic box = (-5.7025505 -7.7209749 -5.6512662) to (5.7025505 7.7209749 5.6512662) with tilt (0.055468491 0.88001818 -0.10833057) triclinic box = (-5.7025505 -7.7209749 -5.6512662) to (5.7025505 7.7209749 5.6512662) with tilt (0.055468491 0.88023791 -0.10833057) triclinic box = (-5.7025505 -7.7209749 -5.6512662) to (5.7025505 7.7209749 5.6512662) with tilt (0.055468491 0.88023791 -0.10835762) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2907949 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023006763 estimated relative force accuracy = 6.9284184e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1131 0.066313943 -1.8435064 -9483.5589 -10964.399 -2955.7242 -338.35379 61.231588 874.24378 -42.512269 -9359.5449 -10821.021 -2917.0729 -333.92923 60.430879 862.81153 Loop time of 4.51e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106008 ave 106008 max 106008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106008 Ave neighs/atom = 552.125 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7039739722263327337 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7039739722263327337 5.7039739722263327337 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7039739722263327337 5.7039739722263327337 y final -7.7229022948910497348 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7039739722263327337 5.7039739722263327337 y final -7.7229022948910497348 7.7229022948910497348 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7039739722263327337 5.7039739722263327337 y final -7.7229022948910497348 7.7229022948910497348 z final -5.6526769222010520011 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7039739722263327337 5.7039739722263327337 y final -7.7229022948910497348 7.7229022948910497348 z final -5.6526769222010520011 5.6526769222010520011 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7039739722263327337 5.7039739722263327337 y final -7.7229022948910497348 7.7229022948910497348 z final -5.6526769222010520011 5.6526769222010520011 xy final 0.055482337648656745999 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7039739722263327337 5.7039739722263327337 y final -7.7229022948910497348 7.7229022948910497348 z final -5.6526769222010520011 5.6526769222010520011 xy final 0.055482337648656745999 xz final 0.88045764394744940873 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7039739722263327337 5.7039739722263327337 y final -7.7229022948910497348 7.7229022948910497348 z final -5.6526769222010520011 5.6526769222010520011 xy final 0.055482337648656745999 xz final 0.88045764394744940873 yz final -0.10838466627242611395 remap Changing box ... triclinic box = (-5.703974 -7.7209749 -5.6512662) to (5.703974 7.7209749 5.6512662) with tilt (0.055468491 0.88023791 -0.10835762) triclinic box = (-5.703974 -7.7229023 -5.6512662) to (5.703974 7.7229023 5.6512662) with tilt (0.055468491 0.88023791 -0.10835762) triclinic box = (-5.703974 -7.7229023 -5.6526769) to (5.703974 7.7229023 5.6526769) with tilt (0.055468491 0.88023791 -0.10835762) triclinic box = (-5.703974 -7.7229023 -5.6526769) to (5.703974 7.7229023 5.6526769) with tilt (0.055482338 0.88023791 -0.10835762) triclinic box = (-5.703974 -7.7229023 -5.6526769) to (5.703974 7.7229023 5.6526769) with tilt (0.055482338 0.88045764 -0.10835762) triclinic box = (-5.703974 -7.7229023 -5.6526769) to (5.703974 7.7229023 5.6526769) with tilt (0.055482338 0.88045764 -0.10838467) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28925128 grid = 15 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00026219835 estimated relative force accuracy = 7.8960253e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16038 5400 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.37 | 10.37 | 10.37 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 1131 0.07737242 -1.8434646 -10371.814 -11862.648 -3628.0819 -340.42821 -10.056998 878.81369 -42.511304 -10236.185 -11707.524 -3580.6384 -335.97652 -9.9254856 867.32168 Loop time of 4.71e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105952 ave 105952 max 105952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105952 Ave neighs/atom = 551.83333 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7053974745902529264 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7053974745902529264 5.7053974745902529264 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7053974745902529264 5.7053974745902529264 y final -7.7248296475975362085 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7053974745902529264 5.7053974745902529264 y final -7.7248296475975362085 7.7248296475975362085 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7053974745902529264 5.7053974745902529264 y final -7.7248296475975362085 7.7248296475975362085 z final -5.654087622705719518 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7053974745902529264 5.7053974745902529264 y final -7.7248296475975362085 7.7248296475975362085 z final -5.654087622705719518 5.654087622705719518 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7053974745902529264 5.7053974745902529264 y final -7.7248296475975362085 7.7248296475975362085 z final -5.654087622705719518 5.654087622705719518 xy final 0.055496184001950651932 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7053974745902529264 5.7053974745902529264 y final -7.7248296475975362085 7.7248296475975362085 z final -5.654087622705719518 5.654087622705719518 xy final 0.055496184001950651932 xz final 0.88067737383113986471 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7053974745902529264 5.7053974745902529264 y final -7.7248296475975362085 7.7248296475975362085 z final -5.654087622705719518 5.654087622705719518 xy final 0.055496184001950651932 xz final 0.88067737383113986471 yz final -0.10841171510353977969 remap Changing box ... triclinic box = (-5.7053975 -7.7229023 -5.6526769) to (5.7053975 7.7229023 5.6526769) with tilt (0.055482338 0.88045764 -0.10838467) triclinic box = (-5.7053975 -7.7248296 -5.6526769) to (5.7053975 7.7248296 5.6526769) with tilt (0.055482338 0.88045764 -0.10838467) triclinic box = (-5.7053975 -7.7248296 -5.6540876) to (5.7053975 7.7248296 5.6540876) with tilt (0.055482338 0.88045764 -0.10838467) triclinic box = (-5.7053975 -7.7248296 -5.6540876) to (5.7053975 7.7248296 5.6540876) with tilt (0.055496184 0.88045764 -0.10838467) triclinic box = (-5.7053975 -7.7248296 -5.6540876) to (5.7053975 7.7248296 5.6540876) with tilt (0.055496184 0.88067737 -0.10838467) triclinic box = (-5.7053975 -7.7248296 -5.6540876) to (5.7053975 7.7248296 5.6540876) with tilt (0.055496184 0.88067737 -0.10841172) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29076973 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002303858 estimated relative force accuracy = 6.938e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1131 0.088431882 -1.8434208 -11258.929 -12758.808 -4299.6318 -342.56854 -81.236064 883.35333 -42.510293 -11111.699 -12591.965 -4243.4066 -338.08886 -80.173762 871.80195 Loop time of 4.51e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105924 ave 105924 max 105924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105924 Ave neighs/atom = 551.6875 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7068209769541731191 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7068209769541731191 5.7068209769541731191 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7068209769541731191 5.7068209769541731191 y final -7.7267570003040235704 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7068209769541731191 5.7068209769541731191 y final -7.7267570003040235704 7.7267570003040235704 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7068209769541731191 5.7068209769541731191 y final -7.7267570003040235704 7.7267570003040235704 z final -5.655498323210387035 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7068209769541731191 5.7068209769541731191 y final -7.7267570003040235704 7.7267570003040235704 z final -5.655498323210387035 5.655498323210387035 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7068209769541731191 5.7068209769541731191 y final -7.7267570003040235704 7.7267570003040235704 z final -5.655498323210387035 5.655498323210387035 xy final 0.055510030355244557865 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7068209769541731191 5.7068209769541731191 y final -7.7267570003040235704 7.7267570003040235704 z final -5.655498323210387035 5.655498323210387035 xy final 0.055510030355244557865 xz final 0.8808971037148303207 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7068209769541731191 5.7068209769541731191 y final -7.7267570003040235704 7.7267570003040235704 z final -5.655498323210387035 5.655498323210387035 xy final 0.055510030355244557865 xz final 0.8808971037148303207 yz final -0.10843876393465344543 remap Changing box ... triclinic box = (-5.706821 -7.7248296 -5.6540876) to (5.706821 7.7248296 5.6540876) with tilt (0.055496184 0.88067737 -0.10841172) triclinic box = (-5.706821 -7.726757 -5.6540876) to (5.706821 7.726757 5.6540876) with tilt (0.055496184 0.88067737 -0.10841172) triclinic box = (-5.706821 -7.726757 -5.6554983) to (5.706821 7.726757 5.6554983) with tilt (0.055496184 0.88067737 -0.10841172) triclinic box = (-5.706821 -7.726757 -5.6554983) to (5.706821 7.726757 5.6554983) with tilt (0.05551003 0.88067737 -0.10841172) triclinic box = (-5.706821 -7.726757 -5.6554983) to (5.706821 7.726757 5.6554983) with tilt (0.05551003 0.8808971 -0.10841172) triclinic box = (-5.706821 -7.726757 -5.6554983) to (5.706821 7.726757 5.6554983) with tilt (0.05551003 0.8808971 -0.10843876) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2892255 grid = 15 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00026256723 estimated relative force accuracy = 7.9071343e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16038 5400 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.37 | 10.37 | 10.37 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 1131 0.099492603 -1.8433728 -12142.831 -13652.804 -4969.2341 -344.63866 -151.85261 888.15087 -42.509187 -11984.042 -13474.27 -4904.2528 -340.13191 -149.86688 876.53676 Loop time of 4.51e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105880 ave 105880 max 105880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105880 Ave neighs/atom = 551.45833 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7082444793180915354 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7082444793180915354 5.7082444793180915354 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7082444793180915354 5.7082444793180915354 y final -7.728684353010509156 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7082444793180915354 5.7082444793180915354 y final -7.728684353010509156 7.728684353010509156 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7082444793180915354 5.7082444793180915354 y final -7.728684353010509156 7.728684353010509156 z final -5.6569090237150536638 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7082444793180915354 5.7082444793180915354 y final -7.728684353010509156 7.728684353010509156 z final -5.6569090237150536638 5.6569090237150536638 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7082444793180915354 5.7082444793180915354 y final -7.728684353010509156 7.728684353010509156 z final -5.6569090237150536638 5.6569090237150536638 xy final 0.05552387670853844992 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7082444793180915354 5.7082444793180915354 y final -7.728684353010509156 7.728684353010509156 z final -5.6569090237150536638 5.6569090237150536638 xy final 0.05552387670853844992 xz final 0.88111683359852066566 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7082444793180915354 5.7082444793180915354 y final -7.728684353010509156 7.728684353010509156 z final -5.6569090237150536638 5.6569090237150536638 xy final 0.05552387670853844992 xz final 0.88111683359852066566 yz final -0.10846581276576709729 remap Changing box ... triclinic box = (-5.7082445 -7.726757 -5.6554983) to (5.7082445 7.726757 5.6554983) with tilt (0.05551003 0.8808971 -0.10843876) triclinic box = (-5.7082445 -7.7286844 -5.6554983) to (5.7082445 7.7286844 5.6554983) with tilt (0.05551003 0.8808971 -0.10843876) triclinic box = (-5.7082445 -7.7286844 -5.656909) to (5.7082445 7.7286844 5.656909) with tilt (0.05551003 0.8808971 -0.10843876) triclinic box = (-5.7082445 -7.7286844 -5.656909) to (5.7082445 7.7286844 5.656909) with tilt (0.055523877 0.8808971 -0.10843876) triclinic box = (-5.7082445 -7.7286844 -5.656909) to (5.7082445 7.7286844 5.656909) with tilt (0.055523877 0.88111683 -0.10843876) triclinic box = (-5.7082445 -7.7286844 -5.656909) to (5.7082445 7.7286844 5.656909) with tilt (0.055523877 0.88111683 -0.10846581) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29074455 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023070434 estimated relative force accuracy = 6.9475926e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1131 0.11055462 -1.8433189 -13024.962 -14543.527 -5636.433 -346.78496 -222.88187 892.95931 -42.507945 -12854.638 -14353.345 -5562.7269 -342.25015 -219.9673 881.28232 Loop time of 4.71e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105824 ave 105824 max 105824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105824 Ave neighs/atom = 551.16667 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7096679816820117281 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7096679816820117281 5.7096679816820117281 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7096679816820117281 5.7096679816820117281 y final -7.7306117057169956297 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7096679816820117281 5.7096679816820117281 y final -7.7306117057169956297 7.7306117057169956297 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7096679816820117281 5.7096679816820117281 y final -7.7306117057169956297 7.7306117057169956297 z final -5.6583197242197211807 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7096679816820117281 5.7096679816820117281 y final -7.7306117057169956297 7.7306117057169956297 z final -5.6583197242197211807 5.6583197242197211807 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7096679816820117281 5.7096679816820117281 y final -7.7306117057169956297 7.7306117057169956297 z final -5.6583197242197211807 5.6583197242197211807 xy final 0.055537723061832355853 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7096679816820117281 5.7096679816820117281 y final -7.7306117057169956297 7.7306117057169956297 z final -5.6583197242197211807 5.6583197242197211807 xy final 0.055537723061832355853 xz final 0.88133656348221112165 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7096679816820117281 5.7096679816820117281 y final -7.7306117057169956297 7.7306117057169956297 z final -5.6583197242197211807 5.6583197242197211807 xy final 0.055537723061832355853 xz final 0.88133656348221112165 yz final -0.10849286159688076303 remap Changing box ... triclinic box = (-5.709668 -7.7286844 -5.656909) to (5.709668 7.7286844 5.656909) with tilt (0.055523877 0.88111683 -0.10846581) triclinic box = (-5.709668 -7.7306117 -5.656909) to (5.709668 7.7306117 5.656909) with tilt (0.055523877 0.88111683 -0.10846581) triclinic box = (-5.709668 -7.7306117 -5.6583197) to (5.709668 7.7306117 5.6583197) with tilt (0.055523877 0.88111683 -0.10846581) triclinic box = (-5.709668 -7.7306117 -5.6583197) to (5.709668 7.7306117 5.6583197) with tilt (0.055537723 0.88111683 -0.10846581) triclinic box = (-5.709668 -7.7306117 -5.6583197) to (5.709668 7.7306117 5.6583197) with tilt (0.055537723 0.88133656 -0.10846581) triclinic box = (-5.709668 -7.7306117 -5.6583197) to (5.709668 7.7306117 5.6583197) with tilt (0.055537723 0.88133656 -0.10849286) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28919972 grid = 15 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00026293653 estimated relative force accuracy = 7.9182554e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16038 5400 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.37 | 10.37 | 10.37 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 1131 0.12161701 -1.8432624 -13904.033 -15432.896 -6301.7428 -348.90105 -293.36551 897.4714 -42.506642 -13722.213 -15231.085 -6219.3366 -344.33857 -289.52925 885.7354 Loop time of 4.51e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105756 ave 105756 max 105756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105756 Ave neighs/atom = 550.8125 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7110914840459310327 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7110914840459310327 5.7110914840459310327 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7110914840459310327 5.7110914840459310327 y final -7.7325390584234812152 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7110914840459310327 5.7110914840459310327 y final -7.7325390584234812152 7.7325390584234812152 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7110914840459310327 5.7110914840459310327 y final -7.7325390584234812152 7.7325390584234812152 z final -5.6597304247243878095 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7110914840459310327 5.7110914840459310327 y final -7.7325390584234812152 7.7325390584234812152 z final -5.6597304247243878095 5.6597304247243878095 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7110914840459310327 5.7110914840459310327 y final -7.7325390584234812152 7.7325390584234812152 z final -5.6597304247243878095 5.6597304247243878095 xy final 0.055551569415126247908 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7110914840459310327 5.7110914840459310327 y final -7.7325390584234812152 7.7325390584234812152 z final -5.6597304247243878095 5.6597304247243878095 xy final 0.055551569415126247908 xz final 0.88155629336590146661 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7110914840459310327 5.7110914840459310327 y final -7.7325390584234812152 7.7325390584234812152 z final -5.6597304247243878095 5.6597304247243878095 xy final 0.055551569415126247908 xz final 0.88155629336590146661 yz final -0.10851991042799440101 remap Changing box ... triclinic box = (-5.7110915 -7.7306117 -5.6583197) to (5.7110915 7.7306117 5.6583197) with tilt (0.055537723 0.88133656 -0.10849286) triclinic box = (-5.7110915 -7.7325391 -5.6583197) to (5.7110915 7.7325391 5.6583197) with tilt (0.055537723 0.88133656 -0.10849286) triclinic box = (-5.7110915 -7.7325391 -5.6597304) to (5.7110915 7.7325391 5.6597304) with tilt (0.055537723 0.88133656 -0.10849286) triclinic box = (-5.7110915 -7.7325391 -5.6597304) to (5.7110915 7.7325391 5.6597304) with tilt (0.055551569 0.88133656 -0.10849286) triclinic box = (-5.7110915 -7.7325391 -5.6597304) to (5.7110915 7.7325391 5.6597304) with tilt (0.055551569 0.88155629 -0.10849286) triclinic box = (-5.7110915 -7.7325391 -5.6597304) to (5.7110915 7.7325391 5.6597304) with tilt (0.055551569 0.88155629 -0.10851991) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29071939 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023102323 estimated relative force accuracy = 6.9571961e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1131 0.13268192 -1.8432011 -14781.048 -16320.31 -6964.341 -351.29949 -364.7253 902.0531 -42.505226 -14587.76 -16106.894 -6873.2702 -346.70564 -359.95589 890.2572 Loop time of 4.41e-07 on 1 procs for 0 steps with 192 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 | | 4.41e-07 | | |100.00 Nlocal: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105652 ave 105652 max 105652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105652 Ave neighs/atom = 550.27083 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7125149864098512253 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7125149864098512253 5.7125149864098512253 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7125149864098512253 5.7125149864098512253 y final -7.7344664111299685771 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7125149864098512253 5.7125149864098512253 y final -7.7344664111299685771 7.7344664111299685771 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7125149864098512253 5.7125149864098512253 y final -7.7344664111299685771 7.7344664111299685771 z final -5.6611411252290553264 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7125149864098512253 5.7125149864098512253 y final -7.7344664111299685771 7.7344664111299685771 z final -5.6611411252290553264 5.6611411252290553264 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7125149864098512253 5.7125149864098512253 y final -7.7344664111299685771 7.7344664111299685771 z final -5.6611411252290553264 5.6611411252290553264 xy final 0.055565415768420146903 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7125149864098512253 5.7125149864098512253 y final -7.7344664111299685771 7.7344664111299685771 z final -5.6611411252290553264 5.6611411252290553264 xy final 0.055565415768420146903 xz final 0.88177602324959192259 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7125149864098512253 5.7125149864098512253 y final -7.7344664111299685771 7.7344664111299685771 z final -5.6611411252290553264 5.6611411252290553264 xy final 0.055565415768420146903 xz final 0.88177602324959192259 yz final -0.10854695925910806675 remap Changing box ... triclinic box = (-5.712515 -7.7325391 -5.6597304) to (5.712515 7.7325391 5.6597304) with tilt (0.055551569 0.88155629 -0.10851991) triclinic box = (-5.712515 -7.7344664 -5.6597304) to (5.712515 7.7344664 5.6597304) with tilt (0.055551569 0.88155629 -0.10851991) triclinic box = (-5.712515 -7.7344664 -5.6611411) to (5.712515 7.7344664 5.6611411) with tilt (0.055551569 0.88155629 -0.10851991) triclinic box = (-5.712515 -7.7344664 -5.6611411) to (5.712515 7.7344664 5.6611411) with tilt (0.055565416 0.88155629 -0.10851991) triclinic box = (-5.712515 -7.7344664 -5.6611411) to (5.712515 7.7344664 5.6611411) with tilt (0.055565416 0.88177602 -0.10851991) triclinic box = (-5.712515 -7.7344664 -5.6611411) to (5.712515 7.7344664 5.6611411) with tilt (0.055565416 0.88177602 -0.10854696) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2907068 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023118282 estimated relative force accuracy = 6.962002e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1131 0.14374735 -1.8431369 -15655.985 -17205.736 -7625.5455 -353.39391 -435.47067 906.61662 -42.503747 -15451.256 -16980.741 -7525.8283 -348.77268 -429.77613 894.76103 Loop time of 4.41e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105576 ave 105576 max 105576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105576 Ave neighs/atom = 549.875 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.713938488773771418 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.713938488773771418 5.713938488773771418 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.713938488773771418 5.713938488773771418 y final -7.736393763836455939 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.713938488773771418 5.713938488773771418 y final -7.736393763836455939 7.736393763836455939 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.713938488773771418 5.713938488773771418 y final -7.736393763836455939 7.736393763836455939 z final -5.6625518257337228434 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.713938488773771418 5.713938488773771418 y final -7.736393763836455939 7.736393763836455939 z final -5.6625518257337228434 5.6625518257337228434 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.713938488773771418 5.713938488773771418 y final -7.736393763836455939 7.736393763836455939 z final -5.6625518257337228434 5.6625518257337228434 xy final 0.055579262121714052836 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.713938488773771418 5.713938488773771418 y final -7.736393763836455939 7.736393763836455939 z final -5.6625518257337228434 5.6625518257337228434 xy final 0.055579262121714052836 xz final 0.88199575313328237858 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.713938488773771418 5.713938488773771418 y final -7.736393763836455939 7.736393763836455939 z final -5.6625518257337228434 5.6625518257337228434 xy final 0.055579262121714052836 xz final 0.88199575313328237858 yz final -0.10857400809022173249 remap Changing box ... triclinic box = (-5.7139385 -7.7344664 -5.6611411) to (5.7139385 7.7344664 5.6611411) with tilt (0.055565416 0.88177602 -0.10854696) triclinic box = (-5.7139385 -7.7363938 -5.6611411) to (5.7139385 7.7363938 5.6611411) with tilt (0.055565416 0.88177602 -0.10854696) triclinic box = (-5.7139385 -7.7363938 -5.6625518) to (5.7139385 7.7363938 5.6625518) with tilt (0.055565416 0.88177602 -0.10854696) triclinic box = (-5.7139385 -7.7363938 -5.6625518) to (5.7139385 7.7363938 5.6625518) with tilt (0.055579262 0.88177602 -0.10854696) triclinic box = (-5.7139385 -7.7363938 -5.6625518) to (5.7139385 7.7363938 5.6625518) with tilt (0.055579262 0.88199575 -0.10854696) triclinic box = (-5.7139385 -7.7363938 -5.6625518) to (5.7139385 7.7363938 5.6625518) with tilt (0.055579262 0.88199575 -0.10857401) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29069422 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002313425 estimated relative force accuracy = 6.9668106e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1131 0.15481369 -1.8430684 -16528.19 -18088.806 -8284.8839 -355.30556 -506.10818 911.21691 -42.502167 -16312.055 -17852.264 -8176.5447 -350.65932 -499.48993 899.30117 Loop time of 4.71e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105488 ave 105488 max 105488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105488 Ave neighs/atom = 549.41667 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7153619911376907226 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7153619911376907226 5.7153619911376907226 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7153619911376907226 5.7153619911376907226 y final -7.7383211165429406364 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7153619911376907226 5.7153619911376907226 y final -7.7383211165429406364 7.7383211165429406364 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7153619911376907226 5.7153619911376907226 y final -7.7383211165429406364 7.7383211165429406364 z final -5.663962526238388584 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7153619911376907226 5.7153619911376907226 y final -7.7383211165429406364 7.7383211165429406364 z final -5.663962526238388584 5.663962526238388584 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7153619911376907226 5.7153619911376907226 y final -7.7383211165429406364 7.7383211165429406364 z final -5.663962526238388584 5.663962526238388584 xy final 0.055593108475007944891 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7153619911376907226 5.7153619911376907226 y final -7.7383211165429406364 7.7383211165429406364 z final -5.663962526238388584 5.663962526238388584 xy final 0.055593108475007944891 xz final 0.88221548301697261252 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7153619911376907226 5.7153619911376907226 y final -7.7383211165429406364 7.7383211165429406364 z final -5.663962526238388584 5.663962526238388584 xy final 0.055593108475007944891 xz final 0.88221548301697261252 yz final -0.10860105692133538435 remap Changing box ... triclinic box = (-5.715362 -7.7363938 -5.6625518) to (5.715362 7.7363938 5.6625518) with tilt (0.055579262 0.88199575 -0.10857401) triclinic box = (-5.715362 -7.7383211 -5.6625518) to (5.715362 7.7383211 5.6625518) with tilt (0.055579262 0.88199575 -0.10857401) triclinic box = (-5.715362 -7.7383211 -5.6639625) to (5.715362 7.7383211 5.6639625) with tilt (0.055579262 0.88199575 -0.10857401) triclinic box = (-5.715362 -7.7383211 -5.6639625) to (5.715362 7.7383211 5.6639625) with tilt (0.055593108 0.88199575 -0.10857401) triclinic box = (-5.715362 -7.7383211 -5.6639625) to (5.715362 7.7383211 5.6639625) with tilt (0.055593108 0.88221548 -0.10857401) triclinic box = (-5.715362 -7.7383211 -5.6639625) to (5.715362 7.7383211 5.6639625) with tilt (0.055593108 0.88221548 -0.10860106) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29068164 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023150226 estimated relative force accuracy = 6.9716219e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1131 0.16588168 -1.8429949 -17398.262 -18969.149 -8941.9369 -357.43302 -576.68964 915.9078 -42.500474 -17170.75 -18721.094 -8825.0056 -352.75897 -569.14842 903.93072 Loop time of 4.51e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105392 ave 105392 max 105392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105392 Ave neighs/atom = 548.91667 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7167854935016109152 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7167854935016109152 5.7167854935016109152 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7167854935016109152 5.7167854935016109152 y final -7.7402484692494279983 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7167854935016109152 5.7167854935016109152 y final -7.7402484692494279983 7.7402484692494279983 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7167854935016109152 5.7167854935016109152 y final -7.7402484692494279983 7.7402484692494279983 z final -5.6653732267430561009 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7167854935016109152 5.7167854935016109152 y final -7.7402484692494279983 7.7402484692494279983 z final -5.6653732267430561009 5.6653732267430561009 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7167854935016109152 5.7167854935016109152 y final -7.7402484692494279983 7.7402484692494279983 z final -5.6653732267430561009 5.6653732267430561009 xy final 0.055606954828301850824 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7167854935016109152 5.7167854935016109152 y final -7.7402484692494279983 7.7402484692494279983 z final -5.6653732267430561009 5.6653732267430561009 xy final 0.055606954828301850824 xz final 0.88243521290066317952 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7167854935016109152 5.7167854935016109152 y final -7.7402484692494279983 7.7402484692494279983 z final -5.6653732267430561009 5.6653732267430561009 xy final 0.055606954828301850824 xz final 0.88243521290066317952 yz final -0.10862810575244905009 remap Changing box ... triclinic box = (-5.7167855 -7.7383211 -5.6639625) to (5.7167855 7.7383211 5.6639625) with tilt (0.055593108 0.88221548 -0.10860106) triclinic box = (-5.7167855 -7.7402485 -5.6639625) to (5.7167855 7.7402485 5.6639625) with tilt (0.055593108 0.88221548 -0.10860106) triclinic box = (-5.7167855 -7.7402485 -5.6653732) to (5.7167855 7.7402485 5.6653732) with tilt (0.055593108 0.88221548 -0.10860106) triclinic box = (-5.7167855 -7.7402485 -5.6653732) to (5.7167855 7.7402485 5.6653732) with tilt (0.055606955 0.88221548 -0.10860106) triclinic box = (-5.7167855 -7.7402485 -5.6653732) to (5.7167855 7.7402485 5.6653732) with tilt (0.055606955 0.88243521 -0.10860106) triclinic box = (-5.7167855 -7.7402485 -5.6653732) to (5.7167855 7.7402485 5.6653732) with tilt (0.055606955 0.88243521 -0.10862811) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28913529 grid = 15 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00026386154 estimated relative force accuracy = 7.9461118e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16038 5400 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.37 | 10.37 | 10.37 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 1131 0.17695044 -1.8429178 -18265.379 -19847.298 -9597.2129 -359.91383 -646.98945 920.57212 -42.498694 -18026.528 -19587.761 -9471.7127 -355.20733 -638.52894 908.53404 Loop time of 4.6e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6063 ave 6063 max 6063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105272 ave 105272 max 105272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105272 Ave neighs/atom = 548.29167 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7182089958655311079 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7182089958655311079 5.7182089958655311079 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7182089958655311079 5.7182089958655311079 y final -7.7421758219559153602 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7182089958655311079 5.7182089958655311079 y final -7.7421758219559153602 7.7421758219559153602 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7182089958655311079 5.7182089958655311079 y final -7.7421758219559153602 7.7421758219559153602 z final -5.6667839272477236179 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7182089958655311079 5.7182089958655311079 y final -7.7421758219559153602 7.7421758219559153602 z final -5.6667839272477236179 5.6667839272477236179 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7182089958655311079 5.7182089958655311079 y final -7.7421758219559153602 7.7421758219559153602 z final -5.6667839272477236179 5.6667839272477236179 xy final 0.055620801181595756757 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7182089958655311079 5.7182089958655311079 y final -7.7421758219559153602 7.7421758219559153602 z final -5.6667839272477236179 5.6667839272477236179 xy final 0.055620801181595756757 xz final 0.88265494278435363551 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7182089958655311079 5.7182089958655311079 y final -7.7421758219559153602 7.7421758219559153602 z final -5.6667839272477236179 5.6667839272477236179 xy final 0.055620801181595756757 xz final 0.88265494278435363551 yz final -0.10865515458356271583 remap Changing box ... triclinic box = (-5.718209 -7.7402485 -5.6653732) to (5.718209 7.7402485 5.6653732) with tilt (0.055606955 0.88243521 -0.10862811) triclinic box = (-5.718209 -7.7421758 -5.6653732) to (5.718209 7.7421758 5.6653732) with tilt (0.055606955 0.88243521 -0.10862811) triclinic box = (-5.718209 -7.7421758 -5.6667839) to (5.718209 7.7421758 5.6667839) with tilt (0.055606955 0.88243521 -0.10862811) triclinic box = (-5.718209 -7.7421758 -5.6667839) to (5.718209 7.7421758 5.6667839) with tilt (0.055620801 0.88243521 -0.10862811) triclinic box = (-5.718209 -7.7421758 -5.6667839) to (5.718209 7.7421758 5.6667839) with tilt (0.055620801 0.88265494 -0.10862811) triclinic box = (-5.718209 -7.7421758 -5.6667839) to (5.718209 7.7421758 5.6667839) with tilt (0.055620801 0.88265494 -0.10865515) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28912241 grid = 15 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00026404684 estimated relative force accuracy = 7.9516923e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16038 5400 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.37 | 10.37 | 10.37 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 1131 0.18802039 -1.8428383 -19131.041 -20724.164 -10250.58 -361.98765 -717.52982 925.07166 -42.496862 -18880.869 -20453.16 -10116.535 -357.25404 -708.14688 912.97475 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6042 ave 6042 max 6042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105232 ave 105232 max 105232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105232 Ave neighs/atom = 548.08333 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7196324982294495243 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7196324982294495243 5.7196324982294495243 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7196324982294495243 5.7196324982294495243 y final -7.7441031746624000576 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7196324982294495243 5.7196324982294495243 y final -7.7441031746624000576 7.7441031746624000576 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7196324982294495243 5.7196324982294495243 y final -7.7441031746624000576 7.7441031746624000576 z final -5.6681946277523902467 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7196324982294495243 5.7196324982294495243 y final -7.7441031746624000576 7.7441031746624000576 z final -5.6681946277523902467 5.6681946277523902467 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7196324982294495243 5.7196324982294495243 y final -7.7441031746624000576 7.7441031746624000576 z final -5.6681946277523902467 5.6681946277523902467 xy final 0.055634647534889648812 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7196324982294495243 5.7196324982294495243 y final -7.7441031746624000576 7.7441031746624000576 z final -5.6681946277523902467 5.6681946277523902467 xy final 0.055634647534889648812 xz final 0.88287467266804386945 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7196324982294495243 5.7196324982294495243 y final -7.7441031746624000576 7.7441031746624000576 z final -5.6681946277523902467 5.6681946277523902467 xy final 0.055634647534889648812 xz final 0.88287467266804386945 yz final -0.10868220341467635381 remap Changing box ... triclinic box = (-5.7196325 -7.7421758 -5.6667839) to (5.7196325 7.7421758 5.6667839) with tilt (0.055620801 0.88265494 -0.10865515) triclinic box = (-5.7196325 -7.7441032 -5.6667839) to (5.7196325 7.7441032 5.6667839) with tilt (0.055620801 0.88265494 -0.10865515) triclinic box = (-5.7196325 -7.7441032 -5.6681946) to (5.7196325 7.7441032 5.6681946) with tilt (0.055620801 0.88265494 -0.10865515) triclinic box = (-5.7196325 -7.7441032 -5.6681946) to (5.7196325 7.7441032 5.6681946) with tilt (0.055634648 0.88265494 -0.10865515) triclinic box = (-5.7196325 -7.7441032 -5.6681946) to (5.7196325 7.7441032 5.6681946) with tilt (0.055634648 0.88287467 -0.10865515) triclinic box = (-5.7196325 -7.7441032 -5.6681946) to (5.7196325 7.7441032 5.6681946) with tilt (0.055634648 0.88287467 -0.1086822) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28910953 grid = 15 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00026423225 estimated relative force accuracy = 7.9572758e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16038 5400 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.37 | 10.37 | 10.37 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 1131 0.19909089 -1.8427508 -19993.771 -21597.766 -10900.54 -364.32868 -788.42193 930.75419 -42.494843 -19732.318 -21315.338 -10757.997 -359.56445 -778.11195 918.58296 Loop time of 4.7e-07 on 1 procs for 0 steps with 192 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 | | 4.7e-07 | | |100.00 Nlocal: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6030 ave 6030 max 6030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105184 ave 105184 max 105184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105184 Ave neighs/atom = 547.83333 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.721056000593369717 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.721056000593369717 5.721056000593369717 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.721056000593369717 5.721056000593369717 y final -7.7460305273688874195 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.721056000593369717 5.721056000593369717 y final -7.7460305273688874195 7.7460305273688874195 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.721056000593369717 5.721056000593369717 y final -7.7460305273688874195 7.7460305273688874195 z final -5.6696053282570577636 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.721056000593369717 5.721056000593369717 y final -7.7460305273688874195 7.7460305273688874195 z final -5.6696053282570577636 5.6696053282570577636 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.721056000593369717 5.721056000593369717 y final -7.7460305273688874195 7.7460305273688874195 z final -5.6696053282570577636 5.6696053282570577636 xy final 0.055648493888183554745 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.721056000593369717 5.721056000593369717 y final -7.7460305273688874195 7.7460305273688874195 z final -5.6696053282570577636 5.6696053282570577636 xy final 0.055648493888183554745 xz final 0.88309440255173432544 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.721056000593369717 5.721056000593369717 y final -7.7460305273688874195 7.7460305273688874195 z final -5.6696053282570577636 5.6696053282570577636 xy final 0.055648493888183554745 xz final 0.88309440255173432544 yz final -0.10870925224579001955 remap Changing box ... triclinic box = (-5.721056 -7.7441032 -5.6681946) to (5.721056 7.7441032 5.6681946) with tilt (0.055634648 0.88287467 -0.1086822) triclinic box = (-5.721056 -7.7460305 -5.6681946) to (5.721056 7.7460305 5.6681946) with tilt (0.055634648 0.88287467 -0.1086822) triclinic box = (-5.721056 -7.7460305 -5.6696053) to (5.721056 7.7460305 5.6696053) with tilt (0.055634648 0.88287467 -0.1086822) triclinic box = (-5.721056 -7.7460305 -5.6696053) to (5.721056 7.7460305 5.6696053) with tilt (0.055648494 0.88287467 -0.1086822) triclinic box = (-5.721056 -7.7460305 -5.6696053) to (5.721056 7.7460305 5.6696053) with tilt (0.055648494 0.8830944 -0.1086822) triclinic box = (-5.721056 -7.7460305 -5.6696053) to (5.721056 7.7460305 5.6696053) with tilt (0.055648494 0.8830944 -0.10870925) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29063133 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023214224 estimated relative force accuracy = 6.9908947e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1131 0.21016377 -1.842657 -20853.719 -22467.358 -11548.882 -366.13387 -859.76825 935.17394 -42.49268 -20581.021 -22173.559 -11397.86 -361.34604 -848.52529 922.94492 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6030 ave 6030 max 6030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105120 ave 105120 max 105120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105120 Ave neighs/atom = 547.5 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7224795029572890215 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7224795029572890215 5.7224795029572890215 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7224795029572890215 5.7224795029572890215 y final -7.747957880075373005 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7224795029572890215 5.7224795029572890215 y final -7.747957880075373005 7.747957880075373005 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7224795029572890215 5.7224795029572890215 y final -7.747957880075373005 7.747957880075373005 z final -5.6710160287617243924 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7224795029572890215 5.7224795029572890215 y final -7.747957880075373005 7.747957880075373005 z final -5.6710160287617243924 5.6710160287617243924 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7224795029572890215 5.7224795029572890215 y final -7.747957880075373005 7.747957880075373005 z final -5.6710160287617243924 5.6710160287617243924 xy final 0.055662340241477446801 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7224795029572890215 5.7224795029572890215 y final -7.747957880075373005 7.747957880075373005 z final -5.6710160287617243924 5.6710160287617243924 xy final 0.055662340241477446801 xz final 0.8833141324354246704 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7224795029572890215 5.7224795029572890215 y final -7.747957880075373005 7.747957880075373005 z final -5.6710160287617243924 5.6710160287617243924 xy final 0.055662340241477446801 xz final 0.8833141324354246704 yz final -0.10873630107690365754 remap Changing box ... triclinic box = (-5.7224795 -7.7460305 -5.6696053) to (5.7224795 7.7460305 5.6696053) with tilt (0.055648494 0.8830944 -0.10870925) triclinic box = (-5.7224795 -7.7479579 -5.6696053) to (5.7224795 7.7479579 5.6696053) with tilt (0.055648494 0.8830944 -0.10870925) triclinic box = (-5.7224795 -7.7479579 -5.671016) to (5.7224795 7.7479579 5.671016) with tilt (0.055648494 0.8830944 -0.10870925) triclinic box = (-5.7224795 -7.7479579 -5.671016) to (5.7224795 7.7479579 5.671016) with tilt (0.05566234 0.8830944 -0.10870925) triclinic box = (-5.7224795 -7.7479579 -5.671016) to (5.7224795 7.7479579 5.671016) with tilt (0.05566234 0.88331413 -0.10870925) triclinic box = (-5.7224795 -7.7479579 -5.671016) to (5.7224795 7.7479579 5.671016) with tilt (0.05566234 0.88331413 -0.1087363) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29061876 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023230247 estimated relative force accuracy = 6.9957198e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1131 0.2212373 -1.8425614 -21712.445 -23336.21 -12194.77 -368.63331 -930.70625 941.10904 -42.490475 -21428.518 -23031.048 -12035.302 -363.81279 -918.53566 928.8024 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6030 ave 6030 max 6030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105064 ave 105064 max 105064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105064 Ave neighs/atom = 547.20833 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(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 315.15158839108363509 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 -5.6897389485871352477 $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.6897389485871352477 5.6897389485871352477 y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.6897389485871352477 5.6897389485871352477 y final -7.7036287678261858858 $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.6897389485871352477 5.6897389485871352477 y final -7.7036287678261858858 7.7036287678261858858 z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.6897389485871352477 5.6897389485871352477 y final -7.7036287678261858858 7.7036287678261858858 z final -5.6385699171543812724 $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.6897389485871352477 5.6897389485871352477 y final -7.7036287678261858858 7.7036287678261858858 z final -5.6385699171543812724 5.6385699171543812724 xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.6897389485871352477 5.6897389485871352477 y final -7.7036287678261858858 7.7036287678261858858 z final -5.6385699171543812724 5.6385699171543812724 xy final 0.055343874115717749118 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.6897389485871352477 5.6897389485871352477 y final -7.7036287678261858858 7.7036287678261858858 z final -5.6385699171543812724 5.6385699171543812724 xy final 0.055343874115717749118 xz final 0.87826034511054540399 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.6897389485871352477 5.6897389485871352477 y final -7.7036287678261858858 7.7036287678261858858 z final -5.6385699171543812724 5.6385699171543812724 xy final 0.055343874115717749118 xz final 0.87826034511054540399 yz final -0.10811417796128955371 remap Changing box ... triclinic box = (-5.6897389 -7.7479579 -5.671016) to (5.6897389 7.7479579 5.671016) with tilt (0.05566234 0.88331413 -0.1087363) triclinic box = (-5.6897389 -7.7036288 -5.671016) to (5.6897389 7.7036288 5.671016) with tilt (0.05566234 0.88331413 -0.1087363) triclinic box = (-5.6897389 -7.7036288 -5.6385699) to (5.6897389 7.7036288 5.6385699) with tilt (0.05566234 0.88331413 -0.1087363) triclinic box = (-5.6897389 -7.7036288 -5.6385699) to (5.6897389 7.7036288 5.6385699) with tilt (0.055343874 0.88331413 -0.1087363) triclinic box = (-5.6897389 -7.7036288 -5.6385699) to (5.6897389 7.7036288 5.6385699) with tilt (0.055343874 0.87826035 -0.1087363) triclinic box = (-5.6897389 -7.7036288 -5.6385699) to (5.6897389 7.7036288 5.6385699) with tilt (0.055343874 0.87826035 -0.10811418) # 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) = 0.29090825 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022864036 estimated relative force accuracy = 6.8854365e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1131 0 -1.8436947 -1377.8485 -2778.3328 3198.1993 -320.40816 701.11194 831.5942 -42.516609 -1359.8308 -2742.0013 3156.3773 -316.21827 691.94369 820.71966 1154 0 -1.8437395 -124.87106 -146.86101 399.6996 -229.81888 406.98328 102.70562 -42.517644 -123.23815 -144.94055 394.47284 -226.8136 401.66127 101.36257 Loop time of 0.192123 on 1 procs for 23 steps with 192 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 = -42.5166091374607 -42.51764432172 -42.51764432172 Force two-norm initial, final = 132.54553 18.28318 Force max component initial, final = 90.98179 11.675601 Final line search alpha, max atom move = 4.1820651e-09 4.8828125e-08 Iterations, force evaluations = 23 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10082 | 0.10082 | 0.10082 | 0.0 | 52.48 Bond | 0.0004501 | 0.0004501 | 0.0004501 | 0.0 | 0.23 Kspace | 0.030508 | 0.030508 | 0.030508 | 0.0 | 15.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0009695 | 0.0009695 | 0.0009695 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4743e-05 | 3.4743e-05 | 3.4743e-05 | 0.0 | 0.02 Other | | 0.05934 | | | 30.89 Nlocal: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106830 ave 106830 max 106830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106830 Ave neighs/atom = 556.40625 Ave special neighs/atom = 2.6666667 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) = 0.29090795 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022862927 estimated relative force accuracy = 6.8851027e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 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) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1154 0.087856212 -1.8437395 -125.54654 -147.69309 398.54403 -229.98543 407.345 102.64552 -42.517644 -123.90481 -145.76175 393.33238 -226.97797 402.01826 101.30325 1198 0.0010799987 -1.8437732 -1895.3934 -3293.0632 1062.0124 -307.00311 695.09267 683.3756 -42.518421 -1870.6079 -3250.0007 1048.1247 -302.98852 686.00313 674.43928 Loop time of 0.138675 on 1 procs for 44 steps with 192 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -42.5176443210682 -42.5184202002475 -42.5184207304288 Force two-norm initial, final = 19.549672 0.22213527 Force max component initial, final = 2.0260124 0.024905361 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 44 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10552 | 0.10552 | 0.10552 | 0.0 | 76.09 Bond | 0.00041742 | 0.00041742 | 0.00041742 | 0.0 | 0.30 Kspace | 0.031451 | 0.031451 | 0.031451 | 0.0 | 22.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010011 | 0.0010011 | 0.0010011 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002831 | | | 0.20 Nlocal: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106796 ave 106796 max 106796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106796 Ave neighs/atom = 556.22917 Ave special neighs/atom = 2.6666667 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 -5.6861155797221076824 variable xhi_orig string $(xhi) variable xhi_orig string 5.6861155797221076824 variable ylo_orig string $(ylo) variable ylo_orig string -7.6941317075364725753 variable yhi_orig string $(yhi) variable yhi_orig string 7.6941317075364725753 variable zlo_orig string $(zlo) variable zlo_orig string -5.6499258902560072215 variable zhi_orig string $(zhi) variable zhi_orig string 5.6499258902560072215 variable xy_orig string $(xy) variable xy_orig string 0.051981916624021830275 variable xz_orig string $(xz) variable xz_orig string 0.88776461376673099224 variable yz_orig string $(yz) variable yz_orig string -0.097574856224218783907 variable minpress string 1e99 variable currscale equal 1+v_scalestep*(v_stepnum) variable stepnum loop -20 20 variable scalestep string 2.5e-4 label startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6576850018234967621 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6576850018234967621 5.6576850018234967621 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6576850018234967621 5.6576850018234967621 y final -7.6556610489987901857 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6576850018234967621 5.6576850018234967621 y final -7.6556610489987901857 7.6556610489987901857 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6576850018234967621 5.6576850018234967621 y final -7.6556610489987901857 7.6556610489987901857 z final -5.6216762608047270433 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6576850018234967621 5.6576850018234967621 y final -7.6556610489987901857 7.6556610489987901857 z final -5.6216762608047270433 5.6216762608047270433 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6576850018234967621 5.6576850018234967621 y final -7.6556610489987901857 7.6556610489987901857 z final -5.6216762608047270433 5.6216762608047270433 xy final 0.05172200704090171991 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6576850018234967621 5.6576850018234967621 y final -7.6556610489987901857 7.6556610489987901857 z final -5.6216762608047270433 5.6216762608047270433 xy final 0.05172200704090171991 xz final 0.88332579069789729509 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6576850018234967621 5.6576850018234967621 y final -7.6556610489987901857 7.6556610489987901857 z final -5.6216762608047270433 5.6216762608047270433 xy final 0.05172200704090171991 xz final 0.88332579069789729509 yz final -0.097086981943097686032 remap Changing box ... triclinic box = (-5.657685 -7.6941317 -5.6499259) to (5.657685 7.6941317 5.6499259) with tilt (0.051981917 0.88776461 -0.097574856) triclinic box = (-5.657685 -7.655661 -5.6499259) to (5.657685 7.655661 5.6499259) with tilt (0.051981917 0.88776461 -0.097574856) triclinic box = (-5.657685 -7.655661 -5.6216763) to (5.657685 7.655661 5.6216763) with tilt (0.051981917 0.88776461 -0.097574856) triclinic box = (-5.657685 -7.655661 -5.6216763) to (5.657685 7.655661 5.6216763) with tilt (0.051722007 0.88776461 -0.097574856) triclinic box = (-5.657685 -7.655661 -5.6216763) to (5.657685 7.655661 5.6216763) with tilt (0.051722007 0.88332579 -0.097574856) triclinic box = (-5.657685 -7.655661 -5.6216763) to (5.657685 7.655661 5.6216763) with tilt (0.051722007 0.88332579 -0.097086982) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29115992 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022548701 estimated relative force accuracy = 6.7904744e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1198 0.22014177 -1.8431128 16859.76 15612.024 15274.249 -267.17363 2185.6209 591.91375 -42.503192 16639.289 15407.87 15074.512 -263.67988 2157.0401 584.17346 Loop time of 4.91e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108376 ave 108376 max 108376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108376 Ave neighs/atom = 564.45833 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 15707.223774902166042 variable argminscale string $(v_currscale) variable argminscale string 0.99499999999999999556 variable argminstep string $(v_stepnum) variable argminstep string -20 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.659106530718427841 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.659106530718427841 5.659106530718427841 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.659106530718427841 5.659106530718427841 y final -7.6575845819256738167 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.659106530718427841 5.659106530718427841 y final -7.6575845819256738167 7.6575845819256738167 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.659106530718427841 5.659106530718427841 y final -7.6575845819256738167 7.6575845819256738167 z final -5.6230887422772912743 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.659106530718427841 5.659106530718427841 y final -7.6575845819256738167 7.6575845819256738167 z final -5.6230887422772912743 5.6230887422772912743 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.659106530718427841 5.659106530718427841 y final -7.6575845819256738167 7.6575845819256738167 z final -5.6230887422772912743 5.6230887422772912743 xy final 0.051735002520057728204 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.659106530718427841 5.659106530718427841 y final -7.6575845819256738167 7.6575845819256738167 z final -5.6230887422772912743 5.6230887422772912743 xy final 0.051735002520057728204 xz final 0.88354773185133894664 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.659106530718427841 5.659106530718427841 y final -7.6575845819256738167 7.6575845819256738167 z final -5.6230887422772912743 5.6230887422772912743 xy final 0.051735002520057728204 xz final 0.88354773185133894664 yz final -0.097111375657153747865 remap Changing box ... triclinic box = (-5.6591065 -7.655661 -5.6216763) to (5.6591065 7.655661 5.6216763) with tilt (0.051722007 0.88332579 -0.097086982) triclinic box = (-5.6591065 -7.6575846 -5.6216763) to (5.6591065 7.6575846 5.6216763) with tilt (0.051722007 0.88332579 -0.097086982) triclinic box = (-5.6591065 -7.6575846 -5.6230887) to (5.6591065 7.6575846 5.6230887) with tilt (0.051722007 0.88332579 -0.097086982) triclinic box = (-5.6591065 -7.6575846 -5.6230887) to (5.6591065 7.6575846 5.6230887) with tilt (0.051735003 0.88332579 -0.097086982) triclinic box = (-5.6591065 -7.6575846 -5.6230887) to (5.6591065 7.6575846 5.6230887) with tilt (0.051735003 0.88354773 -0.097086982) triclinic box = (-5.6591065 -7.6575846 -5.6230887) to (5.6591065 7.6575846 5.6230887) with tilt (0.051735003 0.88354773 -0.097111376) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29114731 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022564327 estimated relative force accuracy = 6.7951799e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1198 0.20914338 -1.8431864 15897.087 14643.591 14541.872 -269.11534 2110.4866 596.69568 -42.504889 15689.205 14452.101 14351.711 -265.59619 2082.8883 588.89285 Loop time of 4.81e-07 on 1 procs for 0 steps with 192 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 | | 4.81e-07 | | |100.00 Nlocal: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108284 ave 108284 max 108284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108284 Ave neighs/atom = 563.97917 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 14831.005709556509828 variable argminscale string $(v_currscale) variable argminscale string 0.99524999999999996803 variable argminstep string $(v_stepnum) variable argminstep string -19 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6605280596133589199 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6605280596133589199 5.6605280596133589199 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6605280596133589199 5.6605280596133589199 y final -7.6595081148525592241 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6605280596133589199 5.6605280596133589199 y final -7.6595081148525592241 7.6595081148525592241 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6605280596133589199 5.6605280596133589199 y final -7.6595081148525592241 7.6595081148525592241 z final -5.6245012237498555052 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6605280596133589199 5.6605280596133589199 y final -7.6595081148525592241 7.6595081148525592241 z final -5.6245012237498555052 5.6245012237498555052 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6605280596133589199 5.6605280596133589199 y final -7.6595081148525592241 7.6595081148525592241 z final -5.6245012237498555052 5.6245012237498555052 xy final 0.051747997999213736497 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6605280596133589199 5.6605280596133589199 y final -7.6595081148525592241 7.6595081148525592241 z final -5.6245012237498555052 5.6245012237498555052 xy final 0.051747997999213736497 xz final 0.88376967300478070921 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6605280596133589199 5.6605280596133589199 y final -7.6595081148525592241 7.6595081148525592241 z final -5.6245012237498555052 5.6245012237498555052 xy final 0.051747997999213736497 xz final 0.88376967300478070921 yz final -0.097135769371209809697 remap Changing box ... triclinic box = (-5.6605281 -7.6575846 -5.6230887) to (5.6605281 7.6575846 5.6230887) with tilt (0.051735003 0.88354773 -0.097111376) triclinic box = (-5.6605281 -7.6595081 -5.6230887) to (5.6605281 7.6595081 5.6230887) with tilt (0.051735003 0.88354773 -0.097111376) triclinic box = (-5.6605281 -7.6595081 -5.6245012) to (5.6605281 7.6595081 5.6245012) with tilt (0.051735003 0.88354773 -0.097111376) triclinic box = (-5.6605281 -7.6595081 -5.6245012) to (5.6605281 7.6595081 5.6245012) with tilt (0.051747998 0.88354773 -0.097111376) triclinic box = (-5.6605281 -7.6595081 -5.6245012) to (5.6605281 7.6595081 5.6245012) with tilt (0.051747998 0.88376967 -0.097111376) triclinic box = (-5.6605281 -7.6595081 -5.6245012) to (5.6605281 7.6595081 5.6245012) with tilt (0.051747998 0.88376967 -0.097135769) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2911347 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022579961 estimated relative force accuracy = 6.7998881e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1198 0.19814295 -1.8432521 14937.211 13678.552 13813.245 -270.64719 2034.9033 600.31538 -42.506403 14741.881 13499.681 13632.613 -267.10801 2008.2934 592.46522 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108204 ave 108204 max 108204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108204 Ave neighs/atom = 563.5625 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 13958.058337232198028 variable argminscale string $(v_currscale) variable argminscale string 0.99550000000000005151 variable argminstep string $(v_stepnum) variable argminstep string -18 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6619495885082891107 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6619495885082891107 5.6619495885082891107 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6619495885082891107 5.6619495885082891107 y final -7.661431647779442855 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6619495885082891107 5.6619495885082891107 y final -7.661431647779442855 7.661431647779442855 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6619495885082891107 5.6619495885082891107 y final -7.661431647779442855 7.661431647779442855 z final -5.6259137052224197362 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6619495885082891107 5.6619495885082891107 y final -7.661431647779442855 7.661431647779442855 z final -5.6259137052224197362 5.6259137052224197362 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6619495885082891107 5.6619495885082891107 y final -7.661431647779442855 7.661431647779442855 z final -5.6259137052224197362 5.6259137052224197362 xy final 0.051760993478369737852 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6619495885082891107 5.6619495885082891107 y final -7.661431647779442855 7.661431647779442855 z final -5.6259137052224197362 5.6259137052224197362 xy final 0.051760993478369737852 xz final 0.88399161415822236076 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6619495885082891107 5.6619495885082891107 y final -7.661431647779442855 7.661431647779442855 z final -5.6259137052224197362 5.6259137052224197362 xy final 0.051760993478369737852 xz final 0.88399161415822236076 yz final -0.097160163085265857652 remap Changing box ... triclinic box = (-5.6619496 -7.6595081 -5.6245012) to (5.6619496 7.6595081 5.6245012) with tilt (0.051747998 0.88376967 -0.097135769) triclinic box = (-5.6619496 -7.6614316 -5.6245012) to (5.6619496 7.6614316 5.6245012) with tilt (0.051747998 0.88376967 -0.097135769) triclinic box = (-5.6619496 -7.6614316 -5.6259137) to (5.6619496 7.6614316 5.6259137) with tilt (0.051747998 0.88376967 -0.097135769) triclinic box = (-5.6619496 -7.6614316 -5.6259137) to (5.6619496 7.6614316 5.6259137) with tilt (0.051760993 0.88376967 -0.097135769) triclinic box = (-5.6619496 -7.6614316 -5.6259137) to (5.6619496 7.6614316 5.6259137) with tilt (0.051760993 0.88399161 -0.097135769) triclinic box = (-5.6619496 -7.6614316 -5.6259137) to (5.6619496 7.6614316 5.6259137) with tilt (0.051760993 0.88399161 -0.097160163) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2911221 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022595604 estimated relative force accuracy = 6.8045991e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1198 0.18714192 -1.8433137 13979.903 12716.254 13086.748 -272.00269 1959.3198 603.80886 -42.507824 13797.091 12549.967 12915.616 -268.44578 1933.6983 595.91301 Loop time of 4.81e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108132 ave 108132 max 108132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108132 Ave neighs/atom = 563.1875 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 13087.558151186487521 variable argminscale string $(v_currscale) variable argminscale string 0.99575000000000002398 variable argminstep string $(v_stepnum) variable argminstep string -17 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6633711174032193014 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6633711174032193014 5.6633711174032193014 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6633711174032193014 5.6633711174032193014 y final -7.663355180706326486 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6633711174032193014 5.6633711174032193014 y final -7.663355180706326486 7.663355180706326486 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6633711174032193014 5.6633711174032193014 y final -7.663355180706326486 7.663355180706326486 z final -5.627326186694983079 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6633711174032193014 5.6633711174032193014 y final -7.663355180706326486 7.663355180706326486 z final -5.627326186694983079 5.627326186694983079 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6633711174032193014 5.6633711174032193014 y final -7.663355180706326486 7.663355180706326486 z final -5.627326186694983079 5.627326186694983079 xy final 0.051773988957525746146 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6633711174032193014 5.6633711174032193014 y final -7.663355180706326486 7.663355180706326486 z final -5.627326186694983079 5.627326186694983079 xy final 0.051773988957525746146 xz final 0.88421355531166401232 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6633711174032193014 5.6633711174032193014 y final -7.663355180706326486 7.663355180706326486 z final -5.627326186694983079 5.627326186694983079 xy final 0.051773988957525746146 xz final 0.88421355531166401232 yz final -0.097184556799321905607 remap Changing box ... triclinic box = (-5.6633711 -7.6614316 -5.6259137) to (5.6633711 7.6614316 5.6259137) with tilt (0.051760993 0.88399161 -0.097160163) triclinic box = (-5.6633711 -7.6633552 -5.6259137) to (5.6633711 7.6633552 5.6259137) with tilt (0.051760993 0.88399161 -0.097160163) triclinic box = (-5.6633711 -7.6633552 -5.6273262) to (5.6633711 7.6633552 5.6273262) with tilt (0.051760993 0.88399161 -0.097160163) triclinic box = (-5.6633711 -7.6633552 -5.6273262) to (5.6633711 7.6633552 5.6273262) with tilt (0.051773989 0.88399161 -0.097160163) triclinic box = (-5.6633711 -7.6633552 -5.6273262) to (5.6633711 7.6633552 5.6273262) with tilt (0.051773989 0.88421356 -0.097160163) triclinic box = (-5.6633711 -7.6633552 -5.6273262) to (5.6633711 7.6633552 5.6273262) with tilt (0.051773989 0.88421356 -0.097184557) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29110949 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022611257 estimated relative force accuracy = 6.8093128e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1198 0.17613957 -1.843374 13025.348 11755.278 12361.375 -273.96572 1884.5055 608.76711 -42.509215 12855.019 11601.557 12199.729 -270.38315 1859.8623 600.80642 Loop time of 4.81e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108068 ave 108068 max 108068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108068 Ave neighs/atom = 562.85417 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 12218.768265507431352 variable argminscale string $(v_currscale) variable argminscale string 0.99599999999999999645 variable argminstep string $(v_stepnum) variable argminstep string -16 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6647926462981494922 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6647926462981494922 5.6647926462981494922 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6647926462981494922 5.6647926462981494922 y final -7.6652787136332110052 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6647926462981494922 5.6647926462981494922 y final -7.6652787136332110052 7.6652787136332110052 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6647926462981494922 5.6647926462981494922 y final -7.6652787136332110052 7.6652787136332110052 z final -5.6287386681675473099 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6647926462981494922 5.6647926462981494922 y final -7.6652787136332110052 7.6652787136332110052 z final -5.6287386681675473099 5.6287386681675473099 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6647926462981494922 5.6647926462981494922 y final -7.6652787136332110052 7.6652787136332110052 z final -5.6287386681675473099 5.6287386681675473099 xy final 0.051786984436681747501 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6647926462981494922 5.6647926462981494922 y final -7.6652787136332110052 7.6652787136332110052 z final -5.6287386681675473099 5.6287386681675473099 xy final 0.051786984436681747501 xz final 0.88443549646510577489 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6647926462981494922 5.6647926462981494922 y final -7.6652787136332110052 7.6652787136332110052 z final -5.6287386681675473099 5.6287386681675473099 xy final 0.051786984436681747501 xz final 0.88443549646510577489 yz final -0.097208950513377953562 remap Changing box ... triclinic box = (-5.6647926 -7.6633552 -5.6273262) to (5.6647926 7.6633552 5.6273262) with tilt (0.051773989 0.88421356 -0.097184557) triclinic box = (-5.6647926 -7.6652787 -5.6273262) to (5.6647926 7.6652787 5.6273262) with tilt (0.051773989 0.88421356 -0.097184557) triclinic box = (-5.6647926 -7.6652787 -5.6287387) to (5.6647926 7.6652787 5.6287387) with tilt (0.051773989 0.88421356 -0.097184557) triclinic box = (-5.6647926 -7.6652787 -5.6287387) to (5.6647926 7.6652787 5.6287387) with tilt (0.051786984 0.88421356 -0.097184557) triclinic box = (-5.6647926 -7.6652787 -5.6287387) to (5.6647926 7.6652787 5.6287387) with tilt (0.051786984 0.8844355 -0.097184557) triclinic box = (-5.6647926 -7.6652787 -5.6287387) to (5.6647926 7.6652787 5.6287387) with tilt (0.051786984 0.8844355 -0.097208951) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29109689 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022626918 estimated relative force accuracy = 6.8140292e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1198 0.16513563 -1.8434275 12074.238 10797.614 11639.534 -275.56394 1809.7031 613.21669 -42.510447 11916.346 10656.416 11487.327 -271.96046 1786.0381 605.19782 Loop time of 4.71e-07 on 1 procs for 0 steps with 192 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 | | 4.71e-07 | | |100.00 Nlocal: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107996 ave 107996 max 107996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107996 Ave neighs/atom = 562.47917 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11353.363014314867542 variable argminscale string $(v_currscale) variable argminscale string 0.99624999999999996891 variable argminstep string $(v_stepnum) variable argminstep string -15 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6662141751930805711 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6662141751930805711 5.6662141751930805711 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6662141751930805711 5.6662141751930805711 y final -7.6672022465600955243 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6662141751930805711 5.6662141751930805711 y final -7.6672022465600955243 7.6672022465600955243 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6662141751930805711 5.6662141751930805711 y final -7.6672022465600955243 7.6672022465600955243 z final -5.6301511496401115409 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6662141751930805711 5.6662141751930805711 y final -7.6672022465600955243 7.6672022465600955243 z final -5.6301511496401115409 5.6301511496401115409 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6662141751930805711 5.6662141751930805711 y final -7.6672022465600955243 7.6672022465600955243 z final -5.6301511496401115409 5.6301511496401115409 xy final 0.051799979915837755795 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6662141751930805711 5.6662141751930805711 y final -7.6672022465600955243 7.6672022465600955243 z final -5.6301511496401115409 5.6301511496401115409 xy final 0.051799979915837755795 xz final 0.88465743761854742644 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6662141751930805711 5.6662141751930805711 y final -7.6672022465600955243 7.6672022465600955243 z final -5.6301511496401115409 5.6301511496401115409 xy final 0.051799979915837755795 xz final 0.88465743761854742644 yz final -0.097233344227434029272 remap Changing box ... triclinic box = (-5.6662142 -7.6652787 -5.6287387) to (5.6662142 7.6652787 5.6287387) with tilt (0.051786984 0.8844355 -0.097208951) triclinic box = (-5.6662142 -7.6672022 -5.6287387) to (5.6662142 7.6672022 5.6287387) with tilt (0.051786984 0.8844355 -0.097208951) triclinic box = (-5.6662142 -7.6672022 -5.6301511) to (5.6662142 7.6672022 5.6301511) with tilt (0.051786984 0.8844355 -0.097208951) triclinic box = (-5.6662142 -7.6672022 -5.6301511) to (5.6662142 7.6672022 5.6301511) with tilt (0.05179998 0.8844355 -0.097208951) triclinic box = (-5.6662142 -7.6672022 -5.6301511) to (5.6662142 7.6672022 5.6301511) with tilt (0.05179998 0.88465744 -0.097208951) triclinic box = (-5.6662142 -7.6672022 -5.6301511) to (5.6662142 7.6672022 5.6301511) with tilt (0.05179998 0.88465744 -0.097233344) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29108429 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022642589 estimated relative force accuracy = 6.8187483e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1198 0.15413003 -1.8434795 11124.881 9841.2537 10918.807 -277.51014 1734.6785 617.93404 -42.511647 10979.404 9712.5623 10776.024 -273.88121 1711.9946 609.85348 Loop time of 4.71e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107888 ave 107888 max 107888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107888 Ave neighs/atom = 561.91667 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10489.330232403259288 variable argminscale string $(v_currscale) variable argminscale string 0.9965000000000000524 variable argminstep string $(v_stepnum) variable argminstep string -14 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6676357040880107618 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6676357040880107618 5.6676357040880107618 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6676357040880107618 5.6676357040880107618 y final -7.6691257794869791553 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6676357040880107618 5.6676357040880107618 y final -7.6691257794869791553 7.6691257794869791553 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6676357040880107618 5.6676357040880107618 y final -7.6691257794869791553 7.6691257794869791553 z final -5.6315636311126757718 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6676357040880107618 5.6676357040880107618 y final -7.6691257794869791553 7.6691257794869791553 z final -5.6315636311126757718 5.6315636311126757718 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6676357040880107618 5.6676357040880107618 y final -7.6691257794869791553 7.6691257794869791553 z final -5.6315636311126757718 5.6315636311126757718 xy final 0.051812975394993764089 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6676357040880107618 5.6676357040880107618 y final -7.6691257794869791553 7.6691257794869791553 z final -5.6315636311126757718 5.6315636311126757718 xy final 0.051812975394993764089 xz final 0.88487937877198918901 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6676357040880107618 5.6676357040880107618 y final -7.6691257794869791553 7.6691257794869791553 z final -5.6315636311126757718 5.6315636311126757718 xy final 0.051812975394993764089 xz final 0.88487937877198918901 yz final -0.097257737941490077227 remap Changing box ... triclinic box = (-5.6676357 -7.6672022 -5.6301511) to (5.6676357 7.6672022 5.6301511) with tilt (0.05179998 0.88465744 -0.097233344) triclinic box = (-5.6676357 -7.6691258 -5.6301511) to (5.6676357 7.6691258 5.6301511) with tilt (0.05179998 0.88465744 -0.097233344) triclinic box = (-5.6676357 -7.6691258 -5.6315636) to (5.6676357 7.6691258 5.6315636) with tilt (0.05179998 0.88465744 -0.097233344) triclinic box = (-5.6676357 -7.6691258 -5.6315636) to (5.6676357 7.6691258 5.6315636) with tilt (0.051812975 0.88465744 -0.097233344) triclinic box = (-5.6676357 -7.6691258 -5.6315636) to (5.6676357 7.6691258 5.6315636) with tilt (0.051812975 0.88487938 -0.097233344) triclinic box = (-5.6676357 -7.6691258 -5.6315636) to (5.6676357 7.6691258 5.6315636) with tilt (0.051812975 0.88487938 -0.097257738) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29107168 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022658268 estimated relative force accuracy = 6.8234702e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1198 0.14312351 -1.8435271 10178.277 8887.6298 10200.405 -279.89285 1660.0702 622.71601 -42.512746 10045.178 8771.4087 10067.017 -276.23277 1638.3619 614.57292 Loop time of 4.71e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107824 ave 107824 max 107824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107824 Ave neighs/atom = 561.58333 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9627.8679820897887112 variable argminscale string $(v_currscale) variable argminscale string 0.99675000000000002487 variable argminstep string $(v_stepnum) variable argminstep string -13 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6690572329829409526 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6690572329829409526 5.6690572329829409526 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6690572329829409526 5.6690572329829409526 y final -7.6710493124138627863 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6690572329829409526 5.6690572329829409526 y final -7.6710493124138627863 7.6710493124138627863 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6690572329829409526 5.6690572329829409526 y final -7.6710493124138627863 7.6710493124138627863 z final -5.6329761125852391146 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6690572329829409526 5.6690572329829409526 y final -7.6710493124138627863 7.6710493124138627863 z final -5.6329761125852391146 5.6329761125852391146 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6690572329829409526 5.6690572329829409526 y final -7.6710493124138627863 7.6710493124138627863 z final -5.6329761125852391146 5.6329761125852391146 xy final 0.051825970874149765444 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6690572329829409526 5.6690572329829409526 y final -7.6710493124138627863 7.6710493124138627863 z final -5.6329761125852391146 5.6329761125852391146 xy final 0.051825970874149765444 xz final 0.88510131992543084056 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6690572329829409526 5.6690572329829409526 y final -7.6710493124138627863 7.6710493124138627863 z final -5.6329761125852391146 5.6329761125852391146 xy final 0.051825970874149765444 xz final 0.88510131992543084056 yz final -0.097282131655546125182 remap Changing box ... triclinic box = (-5.6690572 -7.6691258 -5.6315636) to (5.6690572 7.6691258 5.6315636) with tilt (0.051812975 0.88487938 -0.097257738) triclinic box = (-5.6690572 -7.6710493 -5.6315636) to (5.6690572 7.6710493 5.6315636) with tilt (0.051812975 0.88487938 -0.097257738) triclinic box = (-5.6690572 -7.6710493 -5.6329761) to (5.6690572 7.6710493 5.6329761) with tilt (0.051812975 0.88487938 -0.097257738) triclinic box = (-5.6690572 -7.6710493 -5.6329761) to (5.6690572 7.6710493 5.6329761) with tilt (0.051825971 0.88487938 -0.097257738) triclinic box = (-5.6690572 -7.6710493 -5.6329761) to (5.6690572 7.6710493 5.6329761) with tilt (0.051825971 0.88510132 -0.097257738) triclinic box = (-5.6690572 -7.6710493 -5.6329761) to (5.6690572 7.6710493 5.6329761) with tilt (0.051825971 0.88510132 -0.097282132) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29105908 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022673957 estimated relative force accuracy = 6.8281948e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1198 0.13211593 -1.8435704 9234.1271 7936.5209 9484.9271 -282.16333 1585.786 626.97012 -42.513744 9113.3749 7832.7371 9360.8952 -278.47355 1565.0491 618.77139 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107744 ave 107744 max 107744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107744 Ave neighs/atom = 561.16667 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8769.0024182996003219 variable argminscale string $(v_currscale) variable argminscale string 0.99699999999999999734 variable argminstep string $(v_stepnum) variable argminstep string -12 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6704787618778720315 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6704787618778720315 5.6704787618778720315 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6704787618778720315 5.6704787618778720315 y final -7.6729728453407473054 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6704787618778720315 5.6704787618778720315 y final -7.6729728453407473054 7.6729728453407473054 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6704787618778720315 5.6704787618778720315 y final -7.6729728453407473054 7.6729728453407473054 z final -5.6343885940578033455 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6704787618778720315 5.6704787618778720315 y final -7.6729728453407473054 7.6729728453407473054 z final -5.6343885940578033455 5.6343885940578033455 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6704787618778720315 5.6704787618778720315 y final -7.6729728453407473054 7.6729728453407473054 z final -5.6343885940578033455 5.6343885940578033455 xy final 0.051838966353305766799 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6704787618778720315 5.6704787618778720315 y final -7.6729728453407473054 7.6729728453407473054 z final -5.6343885940578033455 5.6343885940578033455 xy final 0.051838966353305766799 xz final 0.88532326107887249211 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6704787618778720315 5.6704787618778720315 y final -7.6729728453407473054 7.6729728453407473054 z final -5.6343885940578033455 5.6343885940578033455 xy final 0.051838966353305766799 xz final 0.88532326107887249211 yz final -0.097306525369602173137 remap Changing box ... triclinic box = (-5.6704788 -7.6710493 -5.6329761) to (5.6704788 7.6710493 5.6329761) with tilt (0.051825971 0.88510132 -0.097282132) triclinic box = (-5.6704788 -7.6729728 -5.6329761) to (5.6704788 7.6729728 5.6329761) with tilt (0.051825971 0.88510132 -0.097282132) triclinic box = (-5.6704788 -7.6729728 -5.6343886) to (5.6704788 7.6729728 5.6343886) with tilt (0.051825971 0.88510132 -0.097282132) triclinic box = (-5.6704788 -7.6729728 -5.6343886) to (5.6704788 7.6729728 5.6343886) with tilt (0.051838966 0.88510132 -0.097282132) triclinic box = (-5.6704788 -7.6729728 -5.6343886) to (5.6704788 7.6729728 5.6343886) with tilt (0.051838966 0.88532326 -0.097282132) triclinic box = (-5.6704788 -7.6729728 -5.6343886) to (5.6704788 7.6729728 5.6343886) with tilt (0.051838966 0.88532326 -0.097306525) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29104648 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022689655 estimated relative force accuracy = 6.8329221e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1198 0.12110607 -1.8436096 8292.6628 6987.8717 8771.0482 -284.22105 1511.3041 631.96059 -42.514649 8184.2219 6896.4931 8656.3515 -280.50436 1491.5412 623.69661 Loop time of 4.7e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107664 ave 107664 max 107664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107664 Ave neighs/atom = 560.75 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7912.3555174609537062 variable argminscale string $(v_currscale) variable argminscale string 0.9972499999999999698 variable argminstep string $(v_stepnum) variable argminstep string -11 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6719002907728031104 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6719002907728031104 5.6719002907728031104 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6719002907728031104 5.6719002907728031104 y final -7.6748963782676318246 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6719002907728031104 5.6719002907728031104 y final -7.6748963782676318246 7.6748963782676318246 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6719002907728031104 5.6719002907728031104 y final -7.6748963782676318246 7.6748963782676318246 z final -5.6358010755303675765 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6719002907728031104 5.6719002907728031104 y final -7.6748963782676318246 7.6748963782676318246 z final -5.6358010755303675765 5.6358010755303675765 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6719002907728031104 5.6719002907728031104 y final -7.6748963782676318246 7.6748963782676318246 z final -5.6358010755303675765 5.6358010755303675765 xy final 0.051851961832461775093 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6719002907728031104 5.6719002907728031104 y final -7.6748963782676318246 7.6748963782676318246 z final -5.6358010755303675765 5.6358010755303675765 xy final 0.051851961832461775093 xz final 0.88554520223231425469 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6719002907728031104 5.6719002907728031104 y final -7.6748963782676318246 7.6748963782676318246 z final -5.6358010755303675765 5.6358010755303675765 xy final 0.051851961832461775093 xz final 0.88554520223231425469 yz final -0.097330919083658248847 remap Changing box ... triclinic box = (-5.6719003 -7.6729728 -5.6343886) to (5.6719003 7.6729728 5.6343886) with tilt (0.051838966 0.88532326 -0.097306525) triclinic box = (-5.6719003 -7.6748964 -5.6343886) to (5.6719003 7.6748964 5.6343886) with tilt (0.051838966 0.88532326 -0.097306525) triclinic box = (-5.6719003 -7.6748964 -5.6358011) to (5.6719003 7.6748964 5.6358011) with tilt (0.051838966 0.88532326 -0.097306525) triclinic box = (-5.6719003 -7.6748964 -5.6358011) to (5.6719003 7.6748964 5.6358011) with tilt (0.051851962 0.88532326 -0.097306525) triclinic box = (-5.6719003 -7.6748964 -5.6358011) to (5.6719003 7.6748964 5.6358011) with tilt (0.051851962 0.8855452 -0.097306525) triclinic box = (-5.6719003 -7.6748964 -5.6358011) to (5.6719003 7.6748964 5.6358011) with tilt (0.051851962 0.8855452 -0.097330919) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29103389 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022705361 estimated relative force accuracy = 6.8376522e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1198 0.11009624 -1.8436454 7353.4972 6041.36 8059.3883 -286.35173 1436.9543 636.48105 -42.515472 7257.3375 5962.3588 7953.9979 -282.60718 1418.1637 628.15796 Loop time of 7.61e-07 on 1 procs for 0 steps with 192 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.61e-07 | | |100.00 Nlocal: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107560 ave 107560 max 107560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107560 Ave neighs/atom = 560.20833 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7057.898027892425489 variable argminscale string $(v_currscale) variable argminscale string 0.99750000000000005329 variable argminstep string $(v_stepnum) variable argminstep string -10 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6733218196677333012 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6733218196677333012 5.6733218196677333012 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6733218196677333012 5.6733218196677333012 y final -7.6768199111945154556 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6733218196677333012 5.6733218196677333012 y final -7.6768199111945154556 7.6768199111945154556 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6733218196677333012 5.6733218196677333012 y final -7.6768199111945154556 7.6768199111945154556 z final -5.6372135570029309193 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6733218196677333012 5.6733218196677333012 y final -7.6768199111945154556 7.6768199111945154556 z final -5.6372135570029309193 5.6372135570029309193 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6733218196677333012 5.6733218196677333012 y final -7.6768199111945154556 7.6768199111945154556 z final -5.6372135570029309193 5.6372135570029309193 xy final 0.051864957311617783386 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6733218196677333012 5.6733218196677333012 y final -7.6768199111945154556 7.6768199111945154556 z final -5.6372135570029309193 5.6372135570029309193 xy final 0.051864957311617783386 xz final 0.88576714338575590624 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6733218196677333012 5.6733218196677333012 y final -7.6768199111945154556 7.6768199111945154556 z final -5.6372135570029309193 5.6372135570029309193 xy final 0.051864957311617783386 xz final 0.88576714338575590624 yz final -0.097355312797714296802 remap Changing box ... triclinic box = (-5.6733218 -7.6748964 -5.6358011) to (5.6733218 7.6748964 5.6358011) with tilt (0.051851962 0.8855452 -0.097330919) triclinic box = (-5.6733218 -7.6768199 -5.6358011) to (5.6733218 7.6768199 5.6358011) with tilt (0.051851962 0.8855452 -0.097330919) triclinic box = (-5.6733218 -7.6768199 -5.6372136) to (5.6733218 7.6768199 5.6372136) with tilt (0.051851962 0.8855452 -0.097330919) triclinic box = (-5.6733218 -7.6768199 -5.6372136) to (5.6733218 7.6768199 5.6372136) with tilt (0.051864957 0.8855452 -0.097330919) triclinic box = (-5.6733218 -7.6768199 -5.6372136) to (5.6733218 7.6768199 5.6372136) with tilt (0.051864957 0.88576714 -0.097330919) triclinic box = (-5.6733218 -7.6768199 -5.6372136) to (5.6733218 7.6768199 5.6372136) with tilt (0.051864957 0.88576714 -0.097355313) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28950429 grid = 15 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00025852607 estimated relative force accuracy = 7.7854359e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16038 5400 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.37 | 10.37 | 10.37 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 1198 0.099084501 -1.8436765 6418.0002 5097.3317 7350.0376 -288.32443 1363.1129 641.22165 -42.516191 6334.0738 5030.6753 7253.9231 -284.55409 1345.2878 632.83657 Loop time of 4.91e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107520 ave 107520 max 107520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107520 Ave neighs/atom = 560 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6206.224063780866345 variable argminscale string $(v_currscale) variable argminscale string 0.99775000000000002576 variable argminstep string $(v_stepnum) variable argminstep string -9 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6747433485626634919 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6747433485626634919 5.6747433485626634919 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6747433485626634919 5.6747433485626634919 y final -7.6787434441213999747 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6747433485626634919 5.6747433485626634919 y final -7.6787434441213999747 7.6787434441213999747 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6747433485626634919 5.6747433485626634919 y final -7.6787434441213999747 7.6787434441213999747 z final -5.6386260384754951502 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6747433485626634919 5.6747433485626634919 y final -7.6787434441213999747 7.6787434441213999747 z final -5.6386260384754951502 5.6386260384754951502 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6747433485626634919 5.6747433485626634919 y final -7.6787434441213999747 7.6787434441213999747 z final -5.6386260384754951502 5.6386260384754951502 xy final 0.051877952790773784741 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6747433485626634919 5.6747433485626634919 y final -7.6787434441213999747 7.6787434441213999747 z final -5.6386260384754951502 5.6386260384754951502 xy final 0.051877952790773784741 xz final 0.88598908453919755779 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6747433485626634919 5.6747433485626634919 y final -7.6787434441213999747 7.6787434441213999747 z final -5.6386260384754951502 5.6386260384754951502 xy final 0.051877952790773784741 xz final 0.88598908453919755779 yz final -0.097379706511770344757 remap Changing box ... triclinic box = (-5.6747433 -7.6768199 -5.6372136) to (5.6747433 7.6768199 5.6372136) with tilt (0.051864957 0.88576714 -0.097355313) triclinic box = (-5.6747433 -7.6787434 -5.6372136) to (5.6747433 7.6787434 5.6372136) with tilt (0.051864957 0.88576714 -0.097355313) triclinic box = (-5.6747433 -7.6787434 -5.638626) to (5.6747433 7.6787434 5.638626) with tilt (0.051864957 0.88576714 -0.097355313) triclinic box = (-5.6747433 -7.6787434 -5.638626) to (5.6747433 7.6787434 5.638626) with tilt (0.051877953 0.88576714 -0.097355313) triclinic box = (-5.6747433 -7.6787434 -5.638626) to (5.6747433 7.6787434 5.638626) with tilt (0.051877953 0.88598908 -0.097355313) triclinic box = (-5.6747433 -7.6787434 -5.638626) to (5.6747433 7.6787434 5.638626) with tilt (0.051877953 0.88598908 -0.097379707) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29100869 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022736802 estimated relative force accuracy = 6.8471204e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1198 0.088069947 -1.8437018 5485.0159 4156.011 6642.7611 -290.69032 1288.2395 645.70998 -42.516774 5413.2898 4101.6639 6555.8955 -286.88904 1271.3935 637.2662 Loop time of 4.51e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107432 ave 107432 max 107432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107432 Ave neighs/atom = 559.54167 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5356.9497534950914996 variable argminscale string $(v_currscale) variable argminscale string 0.99799999999999999822 variable argminstep string $(v_stepnum) variable argminstep string -8 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6761648774575936827 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6761648774575936827 5.6761648774575936827 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6761648774575936827 5.6761648774575936827 y final -7.6806669770482836057 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6761648774575936827 5.6761648774575936827 y final -7.6806669770482836057 7.6806669770482836057 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6761648774575936827 5.6761648774575936827 y final -7.6806669770482836057 7.6806669770482836057 z final -5.6400385199480593812 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6761648774575936827 5.6761648774575936827 y final -7.6806669770482836057 7.6806669770482836057 z final -5.6400385199480593812 5.6400385199480593812 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6761648774575936827 5.6761648774575936827 y final -7.6806669770482836057 7.6806669770482836057 z final -5.6400385199480593812 5.6400385199480593812 xy final 0.051890948269929793035 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6761648774575936827 5.6761648774575936827 y final -7.6806669770482836057 7.6806669770482836057 z final -5.6400385199480593812 5.6400385199480593812 xy final 0.051890948269929793035 xz final 0.88621102569263920934 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6761648774575936827 5.6761648774575936827 y final -7.6806669770482836057 7.6806669770482836057 z final -5.6400385199480593812 5.6400385199480593812 xy final 0.051890948269929793035 xz final 0.88621102569263920934 yz final -0.097404100225826392712 remap Changing box ... triclinic box = (-5.6761649 -7.6787434 -5.638626) to (5.6761649 7.6787434 5.638626) with tilt (0.051877953 0.88598908 -0.097379707) triclinic box = (-5.6761649 -7.680667 -5.638626) to (5.6761649 7.680667 5.638626) with tilt (0.051877953 0.88598908 -0.097379707) triclinic box = (-5.6761649 -7.680667 -5.6400385) to (5.6761649 7.680667 5.6400385) with tilt (0.051877953 0.88598908 -0.097379707) triclinic box = (-5.6761649 -7.680667 -5.6400385) to (5.6761649 7.680667 5.6400385) with tilt (0.051890948 0.88598908 -0.097379707) triclinic box = (-5.6761649 -7.680667 -5.6400385) to (5.6761649 7.680667 5.6400385) with tilt (0.051890948 0.88621103 -0.097379707) triclinic box = (-5.6761649 -7.680667 -5.6400385) to (5.6761649 7.680667 5.6400385) with tilt (0.051890948 0.88621103 -0.0974041) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2909961 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022752536 estimated relative force accuracy = 6.8518587e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1198 0.077055355 -1.8437247 4553.6742 3216.7614 5938.0566 -292.76686 1214.101 650.37743 -42.517301 4494.127 3174.6967 5860.4062 -288.93843 1198.2246 641.87262 Loop time of 4.81e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107360 ave 107360 max 107360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107360 Ave neighs/atom = 559.16667 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4509.7433101635206185 variable argminscale string $(v_currscale) variable argminscale string 0.99824999999999997069 variable argminstep string $(v_stepnum) variable argminstep string -7 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6775864063525247616 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6775864063525247616 5.6775864063525247616 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6775864063525247616 5.6775864063525247616 y final -7.6825905099751681249 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6775864063525247616 5.6775864063525247616 y final -7.6825905099751681249 7.6825905099751681249 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6775864063525247616 5.6775864063525247616 y final -7.6825905099751681249 7.6825905099751681249 z final -5.6414510014206236121 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6775864063525247616 5.6775864063525247616 y final -7.6825905099751681249 7.6825905099751681249 z final -5.6414510014206236121 5.6414510014206236121 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6775864063525247616 5.6775864063525247616 y final -7.6825905099751681249 7.6825905099751681249 z final -5.6414510014206236121 5.6414510014206236121 xy final 0.051903943749085801329 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6775864063525247616 5.6775864063525247616 y final -7.6825905099751681249 7.6825905099751681249 z final -5.6414510014206236121 5.6414510014206236121 xy final 0.051903943749085801329 xz final 0.88643296684608097191 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6775864063525247616 5.6775864063525247616 y final -7.6825905099751681249 7.6825905099751681249 z final -5.6414510014206236121 5.6414510014206236121 xy final 0.051903943749085801329 xz final 0.88643296684608097191 yz final -0.097428493939882454544 remap Changing box ... triclinic box = (-5.6775864 -7.680667 -5.6400385) to (5.6775864 7.680667 5.6400385) with tilt (0.051890948 0.88621103 -0.0974041) triclinic box = (-5.6775864 -7.6825905 -5.6400385) to (5.6775864 7.6825905 5.6400385) with tilt (0.051890948 0.88621103 -0.0974041) triclinic box = (-5.6775864 -7.6825905 -5.641451) to (5.6775864 7.6825905 5.641451) with tilt (0.051890948 0.88621103 -0.0974041) triclinic box = (-5.6775864 -7.6825905 -5.641451) to (5.6775864 7.6825905 5.641451) with tilt (0.051903944 0.88621103 -0.0974041) triclinic box = (-5.6775864 -7.6825905 -5.641451) to (5.6775864 7.6825905 5.641451) with tilt (0.051903944 0.88643297 -0.0974041) triclinic box = (-5.6775864 -7.6825905 -5.641451) to (5.6775864 7.6825905 5.641451) with tilt (0.051903944 0.88643297 -0.097428494) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2909835 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022768279 estimated relative force accuracy = 6.8565996e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1198 0.066072161 -1.843744 3624.5988 2279.6169 5235.1848 -294.76445 1139.9062 655.09236 -42.517747 3577.2009 2249.807 5166.7256 -290.90989 1124.9999 646.52589 Loop time of 5.01e-07 on 1 procs for 0 steps with 192 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 | | 5.01e-07 | | |100.00 Nlocal: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107296 ave 107296 max 107296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107296 Ave neighs/atom = 558.83333 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3664.577845787440765 variable argminscale string $(v_currscale) variable argminscale string 0.99850000000000005418 variable argminstep string $(v_stepnum) variable argminstep string -6 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6790079352474549523 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6790079352474549523 5.6790079352474549523 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6790079352474549523 5.6790079352474549523 y final -7.6845140429020517558 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6790079352474549523 5.6790079352474549523 y final -7.6845140429020517558 7.6845140429020517558 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6790079352474549523 5.6790079352474549523 y final -7.6845140429020517558 7.6845140429020517558 z final -5.6428634828931869549 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6790079352474549523 5.6790079352474549523 y final -7.6845140429020517558 7.6845140429020517558 z final -5.6428634828931869549 5.6428634828931869549 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6790079352474549523 5.6790079352474549523 y final -7.6845140429020517558 7.6845140429020517558 z final -5.6428634828931869549 5.6428634828931869549 xy final 0.051916939228241802684 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6790079352474549523 5.6790079352474549523 y final -7.6845140429020517558 7.6845140429020517558 z final -5.6428634828931869549 5.6428634828931869549 xy final 0.051916939228241802684 xz final 0.88665490799952262346 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6790079352474549523 5.6790079352474549523 y final -7.6845140429020517558 7.6845140429020517558 z final -5.6428634828931869549 5.6428634828931869549 xy final 0.051916939228241802684 xz final 0.88665490799952262346 yz final -0.097452887653938516377 remap Changing box ... triclinic box = (-5.6790079 -7.6825905 -5.641451) to (5.6790079 7.6825905 5.641451) with tilt (0.051903944 0.88643297 -0.097428494) triclinic box = (-5.6790079 -7.684514 -5.641451) to (5.6790079 7.684514 5.641451) with tilt (0.051903944 0.88643297 -0.097428494) triclinic box = (-5.6790079 -7.684514 -5.6428635) to (5.6790079 7.684514 5.6428635) with tilt (0.051903944 0.88643297 -0.097428494) triclinic box = (-5.6790079 -7.684514 -5.6428635) to (5.6790079 7.684514 5.6428635) with tilt (0.051916939 0.88643297 -0.097428494) triclinic box = (-5.6790079 -7.684514 -5.6428635) to (5.6790079 7.684514 5.6428635) with tilt (0.051916939 0.88665491 -0.097428494) triclinic box = (-5.6790079 -7.684514 -5.6428635) to (5.6790079 7.684514 5.6428635) with tilt (0.051916939 0.88665491 -0.097452888) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29097091 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022784031 estimated relative force accuracy = 6.8613433e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1198 0.055109928 -1.8437596 2698.195 1344.8544 4534.0887 -296.7926 1065.6372 659.71007 -42.518106 2662.9115 1327.2681 4474.7976 -292.91152 1051.7021 651.08322 Loop time of 4.7e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107232 ave 107232 max 107232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107232 Ave neighs/atom = 558.5 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2821.6590550070091012 variable argminscale string $(v_currscale) variable argminscale string 0.99875000000000002665 variable argminstep string $(v_stepnum) variable argminstep string -5 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6804294641423851431 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6804294641423851431 5.6804294641423851431 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6804294641423851431 5.6804294641423851431 y final -7.686437575828936275 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6804294641423851431 5.6804294641423851431 y final -7.686437575828936275 7.686437575828936275 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6804294641423851431 5.6804294641423851431 y final -7.686437575828936275 7.686437575828936275 z final -5.6442759643657511859 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6804294641423851431 5.6804294641423851431 y final -7.686437575828936275 7.686437575828936275 z final -5.6442759643657511859 5.6442759643657511859 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6804294641423851431 5.6804294641423851431 y final -7.686437575828936275 7.686437575828936275 z final -5.6442759643657511859 5.6442759643657511859 xy final 0.051929934707397810978 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6804294641423851431 5.6804294641423851431 y final -7.686437575828936275 7.686437575828936275 z final -5.6442759643657511859 5.6442759643657511859 xy final 0.051929934707397810978 xz final 0.88687684915296427501 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6804294641423851431 5.6804294641423851431 y final -7.686437575828936275 7.686437575828936275 z final -5.6442759643657511859 5.6442759643657511859 xy final 0.051929934707397810978 xz final 0.88687684915296427501 yz final -0.097477281367994564332 remap Changing box ... triclinic box = (-5.6804295 -7.684514 -5.6428635) to (5.6804295 7.684514 5.6428635) with tilt (0.051916939 0.88665491 -0.097452888) triclinic box = (-5.6804295 -7.6864376 -5.6428635) to (5.6804295 7.6864376 5.6428635) with tilt (0.051916939 0.88665491 -0.097452888) triclinic box = (-5.6804295 -7.6864376 -5.644276) to (5.6804295 7.6864376 5.644276) with tilt (0.051916939 0.88665491 -0.097452888) triclinic box = (-5.6804295 -7.6864376 -5.644276) to (5.6804295 7.6864376 5.644276) with tilt (0.051929935 0.88665491 -0.097452888) triclinic box = (-5.6804295 -7.6864376 -5.644276) to (5.6804295 7.6864376 5.644276) with tilt (0.051929935 0.88687685 -0.097452888) triclinic box = (-5.6804295 -7.6864376 -5.644276) to (5.6804295 7.6864376 5.644276) with tilt (0.051929935 0.88687685 -0.097477281) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29095831 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022799792 estimated relative force accuracy = 6.8660897e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1198 0.04414572 -1.8437703 1775.0188 412.57319 3835.4985 -299.05625 991.26902 664.39358 -42.518354 1751.8074 407.17808 3785.3427 -295.14557 978.30646 655.70549 Loop time of 4.41e-07 on 1 procs for 0 steps with 192 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 | | 4.41e-07 | | |100.00 Nlocal: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107112 ave 107112 max 107112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107112 Ave neighs/atom = 557.875 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1981.4427291774895821 variable argminscale string $(v_currscale) variable argminscale string 0.99899999999999999911 variable argminstep string $(v_stepnum) variable argminstep string -4 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.681850993037316222 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.681850993037316222 5.681850993037316222 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.681850993037316222 5.681850993037316222 y final -7.688361108755819906 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.681850993037316222 5.681850993037316222 y final -7.688361108755819906 7.688361108755819906 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.681850993037316222 5.681850993037316222 y final -7.688361108755819906 7.688361108755819906 z final -5.6456884458383154168 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.681850993037316222 5.681850993037316222 y final -7.688361108755819906 7.688361108755819906 z final -5.6456884458383154168 5.6456884458383154168 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.681850993037316222 5.681850993037316222 y final -7.688361108755819906 7.688361108755819906 z final -5.6456884458383154168 5.6456884458383154168 xy final 0.051942930186553812333 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.681850993037316222 5.681850993037316222 y final -7.688361108755819906 7.688361108755819906 z final -5.6456884458383154168 5.6456884458383154168 xy final 0.051942930186553812333 xz final 0.88709879030640592656 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.681850993037316222 5.681850993037316222 y final -7.688361108755819906 7.688361108755819906 z final -5.6456884458383154168 5.6456884458383154168 xy final 0.051942930186553812333 xz final 0.88709879030640592656 yz final -0.097501675082050612287 remap Changing box ... triclinic box = (-5.681851 -7.6864376 -5.644276) to (5.681851 7.6864376 5.644276) with tilt (0.051929935 0.88687685 -0.097477281) triclinic box = (-5.681851 -7.6883611 -5.644276) to (5.681851 7.6883611 5.644276) with tilt (0.051929935 0.88687685 -0.097477281) triclinic box = (-5.681851 -7.6883611 -5.6456884) to (5.681851 7.6883611 5.6456884) with tilt (0.051929935 0.88687685 -0.097477281) triclinic box = (-5.681851 -7.6883611 -5.6456884) to (5.681851 7.6883611 5.6456884) with tilt (0.05194293 0.88687685 -0.097477281) triclinic box = (-5.681851 -7.6883611 -5.6456884) to (5.681851 7.6883611 5.6456884) with tilt (0.05194293 0.88709879 -0.097477281) triclinic box = (-5.681851 -7.6883611 -5.6456884) to (5.681851 7.6883611 5.6456884) with tilt (0.05194293 0.88709879 -0.097501675) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29094572 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022815562 estimated relative force accuracy = 6.8708389e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1198 0.033180807 -1.8437773 853.76161 -517.49969 3138.7782 -301.14475 917.09812 669.07796 -42.518515 842.59719 -510.73249 3097.7332 -297.20676 905.10548 660.32861 Loop time of 4.71e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107076 ave 107076 max 107076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107076 Ave neighs/atom = 557.6875 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1143.199317955981769 variable argminscale string $(v_currscale) variable argminscale string 0.99924999999999997158 variable argminstep string $(v_stepnum) variable argminstep string -3 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6832725219322473009 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6832725219322473009 5.6832725219322473009 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6832725219322473009 5.6832725219322473009 y final -7.6902846416827044251 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6832725219322473009 5.6832725219322473009 y final -7.6902846416827044251 7.6902846416827044251 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6832725219322473009 5.6832725219322473009 y final -7.6902846416827044251 7.6902846416827044251 z final -5.6471009273108796478 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6832725219322473009 5.6832725219322473009 y final -7.6902846416827044251 7.6902846416827044251 z final -5.6471009273108796478 5.6471009273108796478 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6832725219322473009 5.6832725219322473009 y final -7.6902846416827044251 7.6902846416827044251 z final -5.6471009273108796478 5.6471009273108796478 xy final 0.051955925665709820627 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6832725219322473009 5.6832725219322473009 y final -7.6902846416827044251 7.6902846416827044251 z final -5.6471009273108796478 5.6471009273108796478 xy final 0.051955925665709820627 xz final 0.88732073145984768914 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6832725219322473009 5.6832725219322473009 y final -7.6902846416827044251 7.6902846416827044251 z final -5.6471009273108796478 5.6471009273108796478 xy final 0.051955925665709820627 xz final 0.88732073145984768914 yz final -0.097526068796106674119 remap Changing box ... triclinic box = (-5.6832725 -7.6883611 -5.6456884) to (5.6832725 7.6883611 5.6456884) with tilt (0.05194293 0.88709879 -0.097501675) triclinic box = (-5.6832725 -7.6902846 -5.6456884) to (5.6832725 7.6902846 5.6456884) with tilt (0.05194293 0.88709879 -0.097501675) triclinic box = (-5.6832725 -7.6902846 -5.6471009) to (5.6832725 7.6902846 5.6471009) with tilt (0.05194293 0.88709879 -0.097501675) triclinic box = (-5.6832725 -7.6902846 -5.6471009) to (5.6832725 7.6902846 5.6471009) with tilt (0.051955926 0.88709879 -0.097501675) triclinic box = (-5.6832725 -7.6902846 -5.6471009) to (5.6832725 7.6902846 5.6471009) with tilt (0.051955926 0.88732073 -0.097501675) triclinic box = (-5.6832725 -7.6902846 -5.6471009) to (5.6832725 7.6902846 5.6471009) with tilt (0.051955926 0.88732073 -0.097526069) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29093313 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022831342 estimated relative force accuracy = 6.8755907e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1198 0.022214763 -1.8437805 -65.190846 -1445.1567 2444.3287 -303.10782 842.92843 673.71736 -42.518588 -64.338362 -1426.2588 2412.3648 -299.14416 831.90568 664.90734 Loop time of 5.11e-07 on 1 procs for 0 steps with 192 atoms 195.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.11e-07 | | |100.00 Nlocal: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106988 ave 106988 max 106988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106988 Ave neighs/atom = 557.22917 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 307.25589271198339247 variable argminscale string $(v_currscale) variable argminscale string 0.99950000000000005507 variable argminstep string $(v_stepnum) variable argminstep string -2 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6846940508271774917 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6846940508271774917 5.6846940508271774917 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6846940508271774917 5.6846940508271774917 y final -7.6922081746095889443 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6846940508271774917 5.6846940508271774917 y final -7.6922081746095889443 7.6922081746095889443 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6846940508271774917 5.6846940508271774917 y final -7.6922081746095889443 7.6922081746095889443 z final -5.6485134087834429906 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6846940508271774917 5.6846940508271774917 y final -7.6922081746095889443 7.6922081746095889443 z final -5.6485134087834429906 5.6485134087834429906 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6846940508271774917 5.6846940508271774917 y final -7.6922081746095889443 7.6922081746095889443 z final -5.6485134087834429906 5.6485134087834429906 xy final 0.051968921144865828921 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6846940508271774917 5.6846940508271774917 y final -7.6922081746095889443 7.6922081746095889443 z final -5.6485134087834429906 5.6485134087834429906 xy final 0.051968921144865828921 xz final 0.88754267261328934069 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6846940508271774917 5.6846940508271774917 y final -7.6922081746095889443 7.6922081746095889443 z final -5.6485134087834429906 5.6485134087834429906 xy final 0.051968921144865828921 xz final 0.88754267261328934069 yz final -0.097550462510162735952 remap Changing box ... triclinic box = (-5.6846941 -7.6902846 -5.6471009) to (5.6846941 7.6902846 5.6471009) with tilt (0.051955926 0.88732073 -0.097526069) triclinic box = (-5.6846941 -7.6922082 -5.6471009) to (5.6846941 7.6922082 5.6471009) with tilt (0.051955926 0.88732073 -0.097526069) triclinic box = (-5.6846941 -7.6922082 -5.6485134) to (5.6846941 7.6922082 5.6485134) with tilt (0.051955926 0.88732073 -0.097526069) triclinic box = (-5.6846941 -7.6922082 -5.6485134) to (5.6846941 7.6922082 5.6485134) with tilt (0.051968921 0.88732073 -0.097526069) triclinic box = (-5.6846941 -7.6922082 -5.6485134) to (5.6846941 7.6922082 5.6485134) with tilt (0.051968921 0.88754267 -0.097526069) triclinic box = (-5.6846941 -7.6922082 -5.6485134) to (5.6846941 7.6922082 5.6485134) with tilt (0.051968921 0.88754267 -0.097550463) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29092054 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002284713 estimated relative force accuracy = 6.8803453e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1198 0.011247458 -1.8437789 -981.60692 -2370.2484 1752.2485 -304.95234 769.02695 678.69071 -42.518551 -968.77071 -2339.2533 1729.3348 -300.96456 758.97059 669.81565 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106940 ave 106940 max 106940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106940 Ave neighs/atom = 556.97917 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6861155797221076824 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6861155797221076824 5.6861155797221076824 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6861155797221076824 5.6861155797221076824 y final -7.6941317075364725753 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6861155797221076824 5.6861155797221076824 y final -7.6941317075364725753 7.6941317075364725753 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6861155797221076824 5.6861155797221076824 y final -7.6941317075364725753 7.6941317075364725753 z final -5.6499258902560072215 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6861155797221076824 5.6861155797221076824 y final -7.6941317075364725753 7.6941317075364725753 z final -5.6499258902560072215 5.6499258902560072215 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6861155797221076824 5.6861155797221076824 y final -7.6941317075364725753 7.6941317075364725753 z final -5.6499258902560072215 5.6499258902560072215 xy final 0.051981916624021830275 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6861155797221076824 5.6861155797221076824 y final -7.6941317075364725753 7.6941317075364725753 z final -5.6499258902560072215 5.6499258902560072215 xy final 0.051981916624021830275 xz final 0.88776461376673099224 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6861155797221076824 5.6861155797221076824 y final -7.6941317075364725753 7.6941317075364725753 z final -5.6499258902560072215 5.6499258902560072215 xy final 0.051981916624021830275 xz final 0.88776461376673099224 yz final -0.097574856224218783907 remap Changing box ... triclinic box = (-5.6861156 -7.6922082 -5.6485134) to (5.6861156 7.6922082 5.6485134) with tilt (0.051968921 0.88754267 -0.097550463) triclinic box = (-5.6861156 -7.6941317 -5.6485134) to (5.6861156 7.6941317 5.6485134) with tilt (0.051968921 0.88754267 -0.097550463) triclinic box = (-5.6861156 -7.6941317 -5.6499259) to (5.6861156 7.6941317 5.6499259) with tilt (0.051968921 0.88754267 -0.097550463) triclinic box = (-5.6861156 -7.6941317 -5.6499259) to (5.6861156 7.6941317 5.6499259) with tilt (0.051981917 0.88754267 -0.097550463) triclinic box = (-5.6861156 -7.6941317 -5.6499259) to (5.6861156 7.6941317 5.6499259) with tilt (0.051981917 0.88776461 -0.097550463) triclinic box = (-5.6861156 -7.6941317 -5.6499259) to (5.6861156 7.6941317 5.6499259) with tilt (0.051981917 0.88776461 -0.097574856) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29090795 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022862927 estimated relative force accuracy = 6.8851027e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1198 0.0010799987 -1.8437732 -1895.3934 -3293.0632 1062.0124 -307.00311 695.09267 683.3756 -42.518421 -1870.6079 -3250.0007 1048.1247 -302.98852 686.00313 674.43928 Loop time of 4.71e-07 on 1 procs for 0 steps with 192 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 | | 4.71e-07 | | |100.00 Nlocal: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106824 ave 106824 max 106824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106824 Ave neighs/atom = 556.375 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6875371086170387613 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6875371086170387613 5.6875371086170387613 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6875371086170387613 5.6875371086170387613 y final -7.6960552404633570944 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6875371086170387613 5.6875371086170387613 y final -7.6960552404633570944 7.6960552404633570944 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6875371086170387613 5.6875371086170387613 y final -7.6960552404633570944 7.6960552404633570944 z final -5.6513383717285714525 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6875371086170387613 5.6875371086170387613 y final -7.6960552404633570944 7.6960552404633570944 z final -5.6513383717285714525 5.6513383717285714525 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6875371086170387613 5.6875371086170387613 y final -7.6960552404633570944 7.6960552404633570944 z final -5.6513383717285714525 5.6513383717285714525 xy final 0.051994912103177838569 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6875371086170387613 5.6875371086170387613 y final -7.6960552404633570944 7.6960552404633570944 z final -5.6513383717285714525 5.6513383717285714525 xy final 0.051994912103177838569 xz final 0.88798655492017275481 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6875371086170387613 5.6875371086170387613 y final -7.6960552404633570944 7.6960552404633570944 z final -5.6513383717285714525 5.6513383717285714525 xy final 0.051994912103177838569 xz final 0.88798655492017275481 yz final -0.097599249938274845739 remap Changing box ... triclinic box = (-5.6875371 -7.6941317 -5.6499259) to (5.6875371 7.6941317 5.6499259) with tilt (0.051981917 0.88776461 -0.097574856) triclinic box = (-5.6875371 -7.6960552 -5.6499259) to (5.6875371 7.6960552 5.6499259) with tilt (0.051981917 0.88776461 -0.097574856) triclinic box = (-5.6875371 -7.6960552 -5.6513384) to (5.6875371 7.6960552 5.6513384) with tilt (0.051981917 0.88776461 -0.097574856) triclinic box = (-5.6875371 -7.6960552 -5.6513384) to (5.6875371 7.6960552 5.6513384) with tilt (0.051994912 0.88776461 -0.097574856) triclinic box = (-5.6875371 -7.6960552 -5.6513384) to (5.6875371 7.6960552 5.6513384) with tilt (0.051994912 0.88798655 -0.097574856) triclinic box = (-5.6875371 -7.6960552 -5.6513384) to (5.6875371 7.6960552 5.6513384) with tilt (0.051994912 0.88798655 -0.09759925) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29089537 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022878734 estimated relative force accuracy = 6.8898627e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1198 0.011115349 -1.8437635 -2806.8758 -4213.4178 374.47535 -308.77915 621.08104 687.98282 -42.518196 -2770.1711 -4158.32 369.57844 -304.74132 612.95933 678.98625 Loop time of 5.01e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106728 ave 106728 max 106728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106728 Ave neighs/atom = 555.875 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6889586375119680639 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6889586375119680639 5.6889586375119680639 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6889586375119680639 5.6889586375119680639 y final -7.6979787733902407254 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6889586375119680639 5.6889586375119680639 y final -7.6979787733902407254 7.6979787733902407254 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6889586375119680639 5.6889586375119680639 y final -7.6979787733902407254 7.6979787733902407254 z final -5.6527508532011347953 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6889586375119680639 5.6889586375119680639 y final -7.6979787733902407254 7.6979787733902407254 z final -5.6527508532011347953 5.6527508532011347953 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6889586375119680639 5.6889586375119680639 y final -7.6979787733902407254 7.6979787733902407254 z final -5.6527508532011347953 5.6527508532011347953 xy final 0.052007907582333839924 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6889586375119680639 5.6889586375119680639 y final -7.6979787733902407254 7.6979787733902407254 z final -5.6527508532011347953 5.6527508532011347953 xy final 0.052007907582333839924 xz final 0.88820849607361429534 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6889586375119680639 5.6889586375119680639 y final -7.6979787733902407254 7.6979787733902407254 z final -5.6527508532011347953 5.6527508532011347953 xy final 0.052007907582333839924 xz final 0.88820849607361429534 yz final -0.097623643652330893694 remap Changing box ... triclinic box = (-5.6889586 -7.6960552 -5.6513384) to (5.6889586 7.6960552 5.6513384) with tilt (0.051994912 0.88798655 -0.09759925) triclinic box = (-5.6889586 -7.6979788 -5.6513384) to (5.6889586 7.6979788 5.6513384) with tilt (0.051994912 0.88798655 -0.09759925) triclinic box = (-5.6889586 -7.6979788 -5.6527509) to (5.6889586 7.6979788 5.6527509) with tilt (0.051994912 0.88798655 -0.09759925) triclinic box = (-5.6889586 -7.6979788 -5.6527509) to (5.6889586 7.6979788 5.6527509) with tilt (0.052007908 0.88798655 -0.09759925) triclinic box = (-5.6889586 -7.6979788 -5.6527509) to (5.6889586 7.6979788 5.6527509) with tilt (0.052007908 0.8882085 -0.09759925) triclinic box = (-5.6889586 -7.6979788 -5.6527509) to (5.6889586 7.6979788 5.6527509) with tilt (0.052007908 0.8882085 -0.097623644) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29088278 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022894549 estimated relative force accuracy = 6.8946255e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1198 0.022142001 -1.8437491 -3715.8099 -5131.4381 -311.11476 -310.55861 547.15068 692.2586 -42.517864 -3667.2192 -5064.3356 -307.0464 -306.49752 539.99574 683.20612 Loop time of 4.71e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106656 ave 106656 max 106656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106656 Ave neighs/atom = 555.5 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6903801664068991428 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6903801664068991428 5.6903801664068991428 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6903801664068991428 5.6903801664068991428 y final -7.6999023063171252446 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6903801664068991428 5.6903801664068991428 y final -7.6999023063171252446 7.6999023063171252446 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6903801664068991428 5.6903801664068991428 y final -7.6999023063171252446 7.6999023063171252446 z final -5.6541633346736990262 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6903801664068991428 5.6903801664068991428 y final -7.6999023063171252446 7.6999023063171252446 z final -5.6541633346736990262 5.6541633346736990262 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6903801664068991428 5.6903801664068991428 y final -7.6999023063171252446 7.6999023063171252446 z final -5.6541633346736990262 5.6541633346736990262 xy final 0.052020903061489848218 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6903801664068991428 5.6903801664068991428 y final -7.6999023063171252446 7.6999023063171252446 z final -5.6541633346736990262 5.6541633346736990262 xy final 0.052020903061489848218 xz final 0.88843043722705605791 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6903801664068991428 5.6903801664068991428 y final -7.6999023063171252446 7.6999023063171252446 z final -5.6541633346736990262 5.6541633346736990262 xy final 0.052020903061489848218 xz final 0.88843043722705605791 yz final -0.097648037366386955527 remap Changing box ... triclinic box = (-5.6903802 -7.6979788 -5.6527509) to (5.6903802 7.6979788 5.6527509) with tilt (0.052007908 0.8882085 -0.097623644) triclinic box = (-5.6903802 -7.6999023 -5.6527509) to (5.6903802 7.6999023 5.6527509) with tilt (0.052007908 0.8882085 -0.097623644) triclinic box = (-5.6903802 -7.6999023 -5.6541633) to (5.6903802 7.6999023 5.6541633) with tilt (0.052007908 0.8882085 -0.097623644) triclinic box = (-5.6903802 -7.6999023 -5.6541633) to (5.6903802 7.6999023 5.6541633) with tilt (0.052020903 0.8882085 -0.097623644) triclinic box = (-5.6903802 -7.6999023 -5.6541633) to (5.6903802 7.6999023 5.6541633) with tilt (0.052020903 0.88843044 -0.097623644) triclinic box = (-5.6903802 -7.6999023 -5.6541633) to (5.6903802 7.6999023 5.6541633) with tilt (0.052020903 0.88843044 -0.097648037) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2908702 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022910374 estimated relative force accuracy = 6.899391e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1198 0.033169937 -1.8437314 -4622.4198 -6047.1 -994.85845 -312.50367 473.32109 696.59086 -42.517456 -4561.9736 -5968.0237 -981.84895 -308.41714 467.1316 687.48173 Loop time of 4.41e-07 on 1 procs for 0 steps with 192 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 | | 4.41e-07 | | |100.00 Nlocal: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106576 ave 106576 max 106576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106576 Ave neighs/atom = 555.08333 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6918016953018293336 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6918016953018293336 5.6918016953018293336 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6918016953018293336 5.6918016953018293336 y final -7.7018258392440079874 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6918016953018293336 5.6918016953018293336 y final -7.7018258392440079874 7.7018258392440079874 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6918016953018293336 5.6918016953018293336 y final -7.7018258392440079874 7.7018258392440079874 z final -5.655575816146262369 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6918016953018293336 5.6918016953018293336 y final -7.7018258392440079874 7.7018258392440079874 z final -5.655575816146262369 5.655575816146262369 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6918016953018293336 5.6918016953018293336 y final -7.7018258392440079874 7.7018258392440079874 z final -5.655575816146262369 5.655575816146262369 xy final 0.052033898540645849573 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6918016953018293336 5.6918016953018293336 y final -7.7018258392440079874 7.7018258392440079874 z final -5.655575816146262369 5.655575816146262369 xy final 0.052033898540645849573 xz final 0.88865237838049759844 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6918016953018293336 5.6918016953018293336 y final -7.7018258392440079874 7.7018258392440079874 z final -5.655575816146262369 5.655575816146262369 xy final 0.052033898540645849573 xz final 0.88865237838049759844 yz final -0.097672431080442989604 remap Changing box ... triclinic box = (-5.6918017 -7.6999023 -5.6541633) to (5.6918017 7.6999023 5.6541633) with tilt (0.052020903 0.88843044 -0.097648037) triclinic box = (-5.6918017 -7.7018258 -5.6541633) to (5.6918017 7.7018258 5.6541633) with tilt (0.052020903 0.88843044 -0.097648037) triclinic box = (-5.6918017 -7.7018258 -5.6555758) to (5.6918017 7.7018258 5.6555758) with tilt (0.052020903 0.88843044 -0.097648037) triclinic box = (-5.6918017 -7.7018258 -5.6555758) to (5.6918017 7.7018258 5.6555758) with tilt (0.052033899 0.88843044 -0.097648037) triclinic box = (-5.6918017 -7.7018258 -5.6555758) to (5.6918017 7.7018258 5.6555758) with tilt (0.052033899 0.88865238 -0.097648037) triclinic box = (-5.6918017 -7.7018258 -5.6555758) to (5.6918017 7.7018258 5.6555758) with tilt (0.052033899 0.88865238 -0.097672431) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29085761 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022926207 estimated relative force accuracy = 6.9041593e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1198 0.044199276 -1.8437097 -5526.4568 -6960.482 -1676.7012 -314.57977 399.54364 700.97272 -42.516956 -5454.1888 -6869.4617 -1654.7754 -310.4661 394.31892 691.80629 Loop time of 4.71e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106440 ave 106440 max 106440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106440 Ave neighs/atom = 554.375 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6932232241967604125 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6932232241967604125 5.6932232241967604125 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6932232241967604125 5.6932232241967604125 y final -7.7037493721708933947 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6932232241967604125 5.6932232241967604125 y final -7.7037493721708933947 7.7037493721708933947 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6932232241967604125 5.6932232241967604125 y final -7.7037493721708933947 7.7037493721708933947 z final -5.6569882976188274881 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6932232241967604125 5.6932232241967604125 y final -7.7037493721708933947 7.7037493721708933947 z final -5.6569882976188274881 5.6569882976188274881 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6932232241967604125 5.6932232241967604125 y final -7.7037493721708933947 7.7037493721708933947 z final -5.6569882976188274881 5.6569882976188274881 xy final 0.052046894019801857867 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6932232241967604125 5.6932232241967604125 y final -7.7037493721708933947 7.7037493721708933947 z final -5.6569882976188274881 5.6569882976188274881 xy final 0.052046894019801857867 xz final 0.88887431953393936102 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6932232241967604125 5.6932232241967604125 y final -7.7037493721708933947 7.7037493721708933947 z final -5.6569882976188274881 5.6569882976188274881 xy final 0.052046894019801857867 xz final 0.88887431953393936102 yz final -0.097696824794499051436 remap Changing box ... triclinic box = (-5.6932232 -7.7018258 -5.6555758) to (5.6932232 7.7018258 5.6555758) with tilt (0.052033899 0.88865238 -0.097672431) triclinic box = (-5.6932232 -7.7037494 -5.6555758) to (5.6932232 7.7037494 5.6555758) with tilt (0.052033899 0.88865238 -0.097672431) triclinic box = (-5.6932232 -7.7037494 -5.6569883) to (5.6932232 7.7037494 5.6569883) with tilt (0.052033899 0.88865238 -0.097672431) triclinic box = (-5.6932232 -7.7037494 -5.6569883) to (5.6932232 7.7037494 5.6569883) with tilt (0.052046894 0.88865238 -0.097672431) triclinic box = (-5.6932232 -7.7037494 -5.6569883) to (5.6932232 7.7037494 5.6569883) with tilt (0.052046894 0.88887432 -0.097672431) triclinic box = (-5.6932232 -7.7037494 -5.6569883) to (5.6932232 7.7037494 5.6569883) with tilt (0.052046894 0.88887432 -0.097696825) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28932369 grid = 15 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00026108538 estimated relative force accuracy = 7.8625086e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16038 5400 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.37 | 10.37 | 10.37 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 1198 0.055229974 -1.8436813 -6425.799 -7871.6084 -2355.9648 -316.33951 326.93907 705.91484 -42.5163 -6341.7705 -7768.6735 -2325.1565 -312.20282 322.66378 696.68378 Loop time of 4.71e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106336 ave 106336 max 106336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106336 Ave neighs/atom = 553.83333 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6946447530916914914 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6946447530916914914 5.6946447530916914914 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6946447530916914914 5.6946447530916914914 y final -7.7056729050977779139 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6946447530916914914 5.6946447530916914914 y final -7.7056729050977779139 7.7056729050977779139 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6946447530916914914 5.6946447530916914914 y final -7.7056729050977779139 7.7056729050977779139 z final -5.6584007790913917191 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6946447530916914914 5.6946447530916914914 y final -7.7056729050977779139 7.7056729050977779139 z final -5.6584007790913917191 5.6584007790913917191 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6946447530916914914 5.6946447530916914914 y final -7.7056729050977779139 7.7056729050977779139 z final -5.6584007790913917191 5.6584007790913917191 xy final 0.052059889498957866161 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6946447530916914914 5.6946447530916914914 y final -7.7056729050977779139 7.7056729050977779139 z final -5.6584007790913917191 5.6584007790913917191 xy final 0.052059889498957866161 xz final 0.88909626068738112359 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6946447530916914914 5.6946447530916914914 y final -7.7056729050977779139 7.7056729050977779139 z final -5.6584007790913917191 5.6584007790913917191 xy final 0.052059889498957866161 xz final 0.88909626068738112359 yz final -0.097721218508555113269 remap Changing box ... triclinic box = (-5.6946448 -7.7037494 -5.6569883) to (5.6946448 7.7037494 5.6569883) with tilt (0.052046894 0.88887432 -0.097696825) triclinic box = (-5.6946448 -7.7056729 -5.6569883) to (5.6946448 7.7056729 5.6569883) with tilt (0.052046894 0.88887432 -0.097696825) triclinic box = (-5.6946448 -7.7056729 -5.6584008) to (5.6946448 7.7056729 5.6584008) with tilt (0.052046894 0.88887432 -0.097696825) triclinic box = (-5.6946448 -7.7056729 -5.6584008) to (5.6946448 7.7056729 5.6584008) with tilt (0.052059889 0.88887432 -0.097696825) triclinic box = (-5.6946448 -7.7056729 -5.6584008) to (5.6946448 7.7056729 5.6584008) with tilt (0.052059889 0.88909626 -0.097696825) triclinic box = (-5.6946448 -7.7056729 -5.6584008) to (5.6946448 7.7056729 5.6584008) with tilt (0.052059889 0.88909626 -0.097721219) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29083245 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022957902 estimated relative force accuracy = 6.913704e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1198 0.066260728 -1.8436521 -7325.0449 -8781.3901 -3033.6092 -318.50023 253.32328 710.27725 -42.515628 -7229.2573 -8666.5582 -2993.9395 -314.33528 250.01063 700.98914 Loop time of 4.51e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106256 ave 106256 max 106256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106256 Ave neighs/atom = 553.41667 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.696066281986620794 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.696066281986620794 5.696066281986620794 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.696066281986620794 5.696066281986620794 y final -7.7075964380246606567 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.696066281986620794 5.696066281986620794 y final -7.7075964380246606567 7.7075964380246606567 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.696066281986620794 5.696066281986620794 y final -7.7075964380246606567 7.7075964380246606567 z final -5.6598132605639550619 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.696066281986620794 5.696066281986620794 y final -7.7075964380246606567 7.7075964380246606567 z final -5.6598132605639550619 5.6598132605639550619 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.696066281986620794 5.696066281986620794 y final -7.7075964380246606567 7.7075964380246606567 z final -5.6598132605639550619 5.6598132605639550619 xy final 0.052072884978113867516 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.696066281986620794 5.696066281986620794 y final -7.7075964380246606567 7.7075964380246606567 z final -5.6598132605639550619 5.6598132605639550619 xy final 0.052072884978113867516 xz final 0.88931820184082266412 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.696066281986620794 5.696066281986620794 y final -7.7075964380246606567 7.7075964380246606567 z final -5.6598132605639550619 5.6598132605639550619 xy final 0.052072884978113867516 xz final 0.88931820184082266412 yz final -0.097745612222611161224 remap Changing box ... triclinic box = (-5.6960663 -7.7056729 -5.6584008) to (5.6960663 7.7056729 5.6584008) with tilt (0.052059889 0.88909626 -0.097721219) triclinic box = (-5.6960663 -7.7075964 -5.6584008) to (5.6960663 7.7075964 5.6584008) with tilt (0.052059889 0.88909626 -0.097721219) triclinic box = (-5.6960663 -7.7075964 -5.6598133) to (5.6960663 7.7075964 5.6598133) with tilt (0.052059889 0.88909626 -0.097721219) triclinic box = (-5.6960663 -7.7075964 -5.6598133) to (5.6960663 7.7075964 5.6598133) with tilt (0.052072885 0.88909626 -0.097721219) triclinic box = (-5.6960663 -7.7075964 -5.6598133) to (5.6960663 7.7075964 5.6598133) with tilt (0.052072885 0.8893182 -0.097721219) triclinic box = (-5.6960663 -7.7075964 -5.6598133) to (5.6960663 7.7075964 5.6598133) with tilt (0.052072885 0.8893182 -0.097745612) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29081987 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022973763 estimated relative force accuracy = 6.9184804e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1198 0.077293331 -1.8436173 -8221.5599 -9688.4448 -3708.2476 -320.30352 179.47118 714.77198 -42.514826 -8114.0488 -9561.7516 -3659.7558 -316.115 177.12428 705.4251 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106168 ave 106168 max 106168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106168 Ave neighs/atom = 552.95833 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6974878108815518729 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6974878108815518729 5.6974878108815518729 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6974878108815518729 5.6974878108815518729 y final -7.7095199709515451758 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6974878108815518729 5.6974878108815518729 y final -7.7095199709515451758 7.7095199709515451758 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6974878108815518729 5.6974878108815518729 y final -7.7095199709515451758 7.7095199709515451758 z final -5.6612257420365192928 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6974878108815518729 5.6974878108815518729 y final -7.7095199709515451758 7.7095199709515451758 z final -5.6612257420365192928 5.6612257420365192928 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6974878108815518729 5.6974878108815518729 y final -7.7095199709515451758 7.7095199709515451758 z final -5.6612257420365192928 5.6612257420365192928 xy final 0.05208588045726987581 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6974878108815518729 5.6974878108815518729 y final -7.7095199709515451758 7.7095199709515451758 z final -5.6612257420365192928 5.6612257420365192928 xy final 0.05208588045726987581 xz final 0.88954014299426442669 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6974878108815518729 5.6974878108815518729 y final -7.7095199709515451758 7.7095199709515451758 z final -5.6612257420365192928 5.6612257420365192928 xy final 0.05208588045726987581 xz final 0.88954014299426442669 yz final -0.097770005936667223057 remap Changing box ... triclinic box = (-5.6974878 -7.7075964 -5.6598133) to (5.6974878 7.7075964 5.6598133) with tilt (0.052072885 0.8893182 -0.097745612) triclinic box = (-5.6974878 -7.70952 -5.6598133) to (5.6974878 7.70952 5.6598133) with tilt (0.052072885 0.8893182 -0.097745612) triclinic box = (-5.6974878 -7.70952 -5.6612257) to (5.6974878 7.70952 5.6612257) with tilt (0.052072885 0.8893182 -0.097745612) triclinic box = (-5.6974878 -7.70952 -5.6612257) to (5.6974878 7.70952 5.6612257) with tilt (0.05208588 0.8893182 -0.097745612) triclinic box = (-5.6974878 -7.70952 -5.6612257) to (5.6974878 7.70952 5.6612257) with tilt (0.05208588 0.88954014 -0.097745612) triclinic box = (-5.6974878 -7.70952 -5.6612257) to (5.6974878 7.70952 5.6612257) with tilt (0.05208588 0.88954014 -0.097770006) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28928502 grid = 15 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00026163638 estimated relative force accuracy = 7.8791018e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16038 5400 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.37 | 10.37 | 10.37 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 1198 0.08832818 -1.84358 -9115.633 -10593.098 -4381.5429 -322.21633 106.10484 719.47814 -42.513965 -8996.4303 -10454.574 -4324.2466 -318.00279 104.71734 710.06971 Loop time of 4.71e-07 on 1 procs for 0 steps with 192 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 | | 4.71e-07 | | |100.00 Nlocal: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106100 ave 106100 max 106100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106100 Ave neighs/atom = 552.60417 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6989093397764829518 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6989093397764829518 5.6989093397764829518 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6989093397764829518 5.6989093397764829518 y final -7.7114435038784305831 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6989093397764829518 5.6989093397764829518 y final -7.7114435038784305831 7.7114435038784305831 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6989093397764829518 5.6989093397764829518 y final -7.7114435038784305831 7.7114435038784305831 z final -5.6626382235090835238 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6989093397764829518 5.6989093397764829518 y final -7.7114435038784305831 7.7114435038784305831 z final -5.6626382235090835238 5.6626382235090835238 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6989093397764829518 5.6989093397764829518 y final -7.7114435038784305831 7.7114435038784305831 z final -5.6626382235090835238 5.6626382235090835238 xy final 0.052098875936425884103 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6989093397764829518 5.6989093397764829518 y final -7.7114435038784305831 7.7114435038784305831 z final -5.6626382235090835238 5.6626382235090835238 xy final 0.052098875936425884103 xz final 0.88976208414770618926 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6989093397764829518 5.6989093397764829518 y final -7.7114435038784305831 7.7114435038784305831 z final -5.6626382235090835238 5.6626382235090835238 xy final 0.052098875936425884103 xz final 0.88976208414770618926 yz final -0.097794399650723284889 remap Changing box ... triclinic box = (-5.6989093 -7.70952 -5.6612257) to (5.6989093 7.70952 5.6612257) with tilt (0.05208588 0.88954014 -0.097770006) triclinic box = (-5.6989093 -7.7114435 -5.6612257) to (5.6989093 7.7114435 5.6612257) with tilt (0.05208588 0.88954014 -0.097770006) triclinic box = (-5.6989093 -7.7114435 -5.6626382) to (5.6989093 7.7114435 5.6626382) with tilt (0.05208588 0.88954014 -0.097770006) triclinic box = (-5.6989093 -7.7114435 -5.6626382) to (5.6989093 7.7114435 5.6626382) with tilt (0.052098876 0.88954014 -0.097770006) triclinic box = (-5.6989093 -7.7114435 -5.6626382) to (5.6989093 7.7114435 5.6626382) with tilt (0.052098876 0.88976208 -0.097770006) triclinic box = (-5.6989093 -7.7114435 -5.6626382) to (5.6989093 7.7114435 5.6626382) with tilt (0.052098876 0.88976208 -0.0977944) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29079471 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023005512 estimated relative force accuracy = 6.9280415e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1198 0.099364463 -1.8435384 -10007.963 -11495.564 -5053.2204 -323.86995 32.429731 724.18783 -42.513006 -9877.0918 -11345.24 -4987.1408 -319.63479 32.005656 714.71782 Loop time of 4.81e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106012 ave 106012 max 106012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106012 Ave neighs/atom = 552.14583 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7003308686714122544 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7003308686714122544 5.7003308686714122544 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7003308686714122544 5.7003308686714122544 y final -7.7133670368053133259 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7003308686714122544 5.7003308686714122544 y final -7.7133670368053133259 7.7133670368053133259 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7003308686714122544 5.7003308686714122544 y final -7.7133670368053133259 7.7133670368053133259 z final -5.6640507049816468665 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7003308686714122544 5.7003308686714122544 y final -7.7133670368053133259 7.7133670368053133259 z final -5.6640507049816468665 5.6640507049816468665 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7003308686714122544 5.7003308686714122544 y final -7.7133670368053133259 7.7133670368053133259 z final -5.6640507049816468665 5.6640507049816468665 xy final 0.052111871415581885458 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7003308686714122544 5.7003308686714122544 y final -7.7133670368053133259 7.7133670368053133259 z final -5.6640507049816468665 5.6640507049816468665 xy final 0.052111871415581885458 xz final 0.88998402530114772979 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7003308686714122544 5.7003308686714122544 y final -7.7133670368053133259 7.7133670368053133259 z final -5.6640507049816468665 5.6640507049816468665 xy final 0.052111871415581885458 xz final 0.88998402530114772979 yz final -0.097818793364779318966 remap Changing box ... triclinic box = (-5.7003309 -7.7114435 -5.6626382) to (5.7003309 7.7114435 5.6626382) with tilt (0.052098876 0.88976208 -0.0977944) triclinic box = (-5.7003309 -7.713367 -5.6626382) to (5.7003309 7.713367 5.6626382) with tilt (0.052098876 0.88976208 -0.0977944) triclinic box = (-5.7003309 -7.713367 -5.6640507) to (5.7003309 7.713367 5.6640507) with tilt (0.052098876 0.88976208 -0.0977944) triclinic box = (-5.7003309 -7.713367 -5.6640507) to (5.7003309 7.713367 5.6640507) with tilt (0.052111871 0.88976208 -0.0977944) triclinic box = (-5.7003309 -7.713367 -5.6640507) to (5.7003309 7.713367 5.6640507) with tilt (0.052111871 0.88998403 -0.0977944) triclinic box = (-5.7003309 -7.713367 -5.6640507) to (5.7003309 7.713367 5.6640507) with tilt (0.052111871 0.88998403 -0.097818793) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28925926 grid = 15 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00026200422 estimated relative force accuracy = 7.8901793e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16038 5400 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.37 | 10.37 | 10.37 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 1198 0.11040066 -1.8434927 -10897.322 -12395.519 -5722.6445 -325.84367 -40.730713 728.93578 -42.511952 -10754.82 -12233.426 -5647.811 -321.5827 -40.198089 719.40369 Loop time of 4.71e-07 on 1 procs for 0 steps with 192 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 | | 4.71e-07 | | |100.00 Nlocal: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105936 ave 105936 max 105936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105936 Ave neighs/atom = 551.75 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7017523975663433333 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7017523975663433333 5.7017523975663433333 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7017523975663433333 5.7017523975663433333 y final -7.7152905697321978451 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7017523975663433333 5.7017523975663433333 y final -7.7152905697321978451 7.7152905697321978451 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7017523975663433333 5.7017523975663433333 y final -7.7152905697321978451 7.7152905697321978451 z final -5.6654631864542110975 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7017523975663433333 5.7017523975663433333 y final -7.7152905697321978451 7.7152905697321978451 z final -5.6654631864542110975 5.6654631864542110975 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7017523975663433333 5.7017523975663433333 y final -7.7152905697321978451 7.7152905697321978451 z final -5.6654631864542110975 5.6654631864542110975 xy final 0.052124866894737893752 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7017523975663433333 5.7017523975663433333 y final -7.7152905697321978451 7.7152905697321978451 z final -5.6654631864542110975 5.6654631864542110975 xy final 0.052124866894737893752 xz final 0.89020596645458949236 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7017523975663433333 5.7017523975663433333 y final -7.7152905697321978451 7.7152905697321978451 z final -5.6654631864542110975 5.6654631864542110975 xy final 0.052124866894737893752 xz final 0.89020596645458949236 yz final -0.097843187078835394677 remap Changing box ... triclinic box = (-5.7017524 -7.713367 -5.6640507) to (5.7017524 7.713367 5.6640507) with tilt (0.052111871 0.88998403 -0.097818793) triclinic box = (-5.7017524 -7.7152906 -5.6640507) to (5.7017524 7.7152906 5.6640507) with tilt (0.052111871 0.88998403 -0.097818793) triclinic box = (-5.7017524 -7.7152906 -5.6654632) to (5.7017524 7.7152906 5.6654632) with tilt (0.052111871 0.88998403 -0.097818793) triclinic box = (-5.7017524 -7.7152906 -5.6654632) to (5.7017524 7.7152906 5.6654632) with tilt (0.052124867 0.88998403 -0.097818793) triclinic box = (-5.7017524 -7.7152906 -5.6654632) to (5.7017524 7.7152906 5.6654632) with tilt (0.052124867 0.89020597 -0.097818793) triclinic box = (-5.7017524 -7.7152906 -5.6654632) to (5.7017524 7.7152906 5.6654632) with tilt (0.052124867 0.89020597 -0.097843187) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29076955 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023037297 estimated relative force accuracy = 6.9376135e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1198 0.12143913 -1.8434435 -11784.831 -13293.955 -6389.4254 -327.79423 -114.77798 733.45011 -42.510818 -11630.724 -13120.114 -6305.8726 -323.50776 -113.27706 723.85898 Loop time of 4.81e-07 on 1 procs for 0 steps with 192 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 | | 4.81e-07 | | |100.00 Nlocal: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105912 ave 105912 max 105912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105912 Ave neighs/atom = 551.625 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7031739264612735241 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7031739264612735241 5.7031739264612735241 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7031739264612735241 5.7031739264612735241 y final -7.7172141026590814761 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7031739264612735241 5.7031739264612735241 y final -7.7172141026590814761 7.7172141026590814761 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7031739264612735241 5.7031739264612735241 y final -7.7172141026590814761 7.7172141026590814761 z final -5.6668756679267744403 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7031739264612735241 5.7031739264612735241 y final -7.7172141026590814761 7.7172141026590814761 z final -5.6668756679267744403 5.6668756679267744403 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7031739264612735241 5.7031739264612735241 y final -7.7172141026590814761 7.7172141026590814761 z final -5.6668756679267744403 5.6668756679267744403 xy final 0.052137862373893888168 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7031739264612735241 5.7031739264612735241 y final -7.7172141026590814761 7.7172141026590814761 z final -5.6668756679267744403 5.6668756679267744403 xy final 0.052137862373893888168 xz final 0.89042790760803114392 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7031739264612735241 5.7031739264612735241 y final -7.7172141026590814761 7.7172141026590814761 z final -5.6668756679267744403 5.6668756679267744403 xy final 0.052137862373893888168 xz final 0.89042790760803114392 yz final -0.097867580792891428754 remap Changing box ... triclinic box = (-5.7031739 -7.7152906 -5.6654632) to (5.7031739 7.7152906 5.6654632) with tilt (0.052124867 0.89020597 -0.097843187) triclinic box = (-5.7031739 -7.7172141 -5.6654632) to (5.7031739 7.7172141 5.6654632) with tilt (0.052124867 0.89020597 -0.097843187) triclinic box = (-5.7031739 -7.7172141 -5.6668757) to (5.7031739 7.7172141 5.6668757) with tilt (0.052124867 0.89020597 -0.097843187) triclinic box = (-5.7031739 -7.7172141 -5.6668757) to (5.7031739 7.7172141 5.6668757) with tilt (0.052137862 0.89020597 -0.097843187) triclinic box = (-5.7031739 -7.7172141 -5.6668757) to (5.7031739 7.7172141 5.6668757) with tilt (0.052137862 0.89042791 -0.097843187) triclinic box = (-5.7031739 -7.7172141 -5.6668757) to (5.7031739 7.7172141 5.6668757) with tilt (0.052137862 0.89042791 -0.097867581) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29075698 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023053203 estimated relative force accuracy = 6.9424036e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1198 0.13247882 -1.8433895 -12669.699 -14189.717 -7054.6457 -329.82028 -187.94065 737.96181 -42.509572 -12504.021 -14004.162 -6962.394 -325.50731 -185.483 728.31168 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105824 ave 105824 max 105824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105824 Ave neighs/atom = 551.16667 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.704595455356204603 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.704595455356204603 5.704595455356204603 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.704595455356204603 5.704595455356204603 y final -7.7191376355859659952 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.704595455356204603 5.704595455356204603 y final -7.7191376355859659952 7.7191376355859659952 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.704595455356204603 5.704595455356204603 y final -7.7191376355859659952 7.7191376355859659952 z final -5.6682881493993386712 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.704595455356204603 5.704595455356204603 y final -7.7191376355859659952 7.7191376355859659952 z final -5.6682881493993386712 5.6682881493993386712 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.704595455356204603 5.704595455356204603 y final -7.7191376355859659952 7.7191376355859659952 z final -5.6682881493993386712 5.6682881493993386712 xy final 0.052150857853049896462 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.704595455356204603 5.704595455356204603 y final -7.7191376355859659952 7.7191376355859659952 z final -5.6682881493993386712 5.6682881493993386712 xy final 0.052150857853049896462 xz final 0.89064984876147279547 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.704595455356204603 5.704595455356204603 y final -7.7191376355859659952 7.7191376355859659952 z final -5.6682881493993386712 5.6682881493993386712 xy final 0.052150857853049896462 xz final 0.89064984876147279547 yz final -0.097891974506947490586 remap Changing box ... triclinic box = (-5.7045955 -7.7172141 -5.6668757) to (5.7045955 7.7172141 5.6668757) with tilt (0.052137862 0.89042791 -0.097867581) triclinic box = (-5.7045955 -7.7191376 -5.6668757) to (5.7045955 7.7191376 5.6668757) with tilt (0.052137862 0.89042791 -0.097867581) triclinic box = (-5.7045955 -7.7191376 -5.6682881) to (5.7045955 7.7191376 5.6682881) with tilt (0.052137862 0.89042791 -0.097867581) triclinic box = (-5.7045955 -7.7191376 -5.6682881) to (5.7045955 7.7191376 5.6682881) with tilt (0.052150858 0.89042791 -0.097867581) triclinic box = (-5.7045955 -7.7191376 -5.6682881) to (5.7045955 7.7191376 5.6682881) with tilt (0.052150858 0.89064985 -0.097867581) triclinic box = (-5.7045955 -7.7191376 -5.6682881) to (5.7045955 7.7191376 5.6682881) with tilt (0.052150858 0.89064985 -0.097891975) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2907444 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023069118 estimated relative force accuracy = 6.9471964e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1198 0.14351954 -1.8433319 -13552.042 -15083.046 -7718.1218 -331.38236 -261.10024 742.50499 -42.508245 -13374.825 -14885.809 -7617.194 -327.04896 -257.6859 732.79545 Loop time of 4.81e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105736 ave 105736 max 105736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105736 Ave neighs/atom = 550.70833 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7060169842511356819 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7060169842511356819 5.7060169842511356819 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7060169842511356819 5.7060169842511356819 y final -7.7210611685128505144 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7060169842511356819 5.7060169842511356819 y final -7.7210611685128505144 7.7210611685128505144 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7060169842511356819 5.7060169842511356819 y final -7.7210611685128505144 7.7210611685128505144 z final -5.6697006308719037904 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7060169842511356819 5.7060169842511356819 y final -7.7210611685128505144 7.7210611685128505144 z final -5.6697006308719037904 5.6697006308719037904 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7060169842511356819 5.7060169842511356819 y final -7.7210611685128505144 7.7210611685128505144 z final -5.6697006308719037904 5.6697006308719037904 xy final 0.052163853332205911695 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7060169842511356819 5.7060169842511356819 y final -7.7210611685128505144 7.7210611685128505144 z final -5.6697006308719037904 5.6697006308719037904 xy final 0.052163853332205911695 xz final 0.89087178991491455804 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7060169842511356819 5.7060169842511356819 y final -7.7210611685128505144 7.7210611685128505144 z final -5.6697006308719037904 5.6697006308719037904 xy final 0.052163853332205911695 xz final 0.89087178991491455804 yz final -0.097916368221003552419 remap Changing box ... triclinic box = (-5.706017 -7.7191376 -5.6682881) to (5.706017 7.7191376 5.6682881) with tilt (0.052150858 0.89064985 -0.097891975) triclinic box = (-5.706017 -7.7210612 -5.6682881) to (5.706017 7.7210612 5.6682881) with tilt (0.052150858 0.89064985 -0.097891975) triclinic box = (-5.706017 -7.7210612 -5.6697006) to (5.706017 7.7210612 5.6697006) with tilt (0.052150858 0.89064985 -0.097891975) triclinic box = (-5.706017 -7.7210612 -5.6697006) to (5.706017 7.7210612 5.6697006) with tilt (0.052163853 0.89064985 -0.097891975) triclinic box = (-5.706017 -7.7210612 -5.6697006) to (5.706017 7.7210612 5.6697006) with tilt (0.052163853 0.89087179 -0.097891975) triclinic box = (-5.706017 -7.7210612 -5.6697006) to (5.706017 7.7210612 5.6697006) with tilt (0.052163853 0.89087179 -0.097916368) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29073183 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023085042 estimated relative force accuracy = 6.951992e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1198 0.15456132 -1.8432699 -14432.399 -15973.487 -8379.352 -333.36642 -334.11539 747.41894 -42.506813 -14243.671 -15764.606 -8269.7774 -329.00708 -329.74626 737.64515 Loop time of 4.6e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105672 ave 105672 max 105672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105672 Ave neighs/atom = 550.375 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7074385131460649845 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7074385131460649845 5.7074385131460649845 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7074385131460649845 5.7074385131460649845 y final -7.7229847014397341454 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7074385131460649845 5.7074385131460649845 y final -7.7229847014397341454 7.7229847014397341454 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7074385131460649845 5.7074385131460649845 y final -7.7229847014397341454 7.7229847014397341454 z final -5.6711131123444671331 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7074385131460649845 5.7074385131460649845 y final -7.7229847014397341454 7.7229847014397341454 z final -5.6711131123444671331 5.6711131123444671331 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7074385131460649845 5.7074385131460649845 y final -7.7229847014397341454 7.7229847014397341454 z final -5.6711131123444671331 5.6711131123444671331 xy final 0.052176848811361906111 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7074385131460649845 5.7074385131460649845 y final -7.7229847014397341454 7.7229847014397341454 z final -5.6711131123444671331 5.6711131123444671331 xy final 0.052176848811361906111 xz final 0.89109373106835620959 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7074385131460649845 5.7074385131460649845 y final -7.7229847014397341454 7.7229847014397341454 z final -5.6711131123444671331 5.6711131123444671331 xy final 0.052176848811361906111 xz final 0.89109373106835620959 yz final -0.097940761935059600374 remap Changing box ... triclinic box = (-5.7074385 -7.7210612 -5.6697006) to (5.7074385 7.7210612 5.6697006) with tilt (0.052163853 0.89087179 -0.097916368) triclinic box = (-5.7074385 -7.7229847 -5.6697006) to (5.7074385 7.7229847 5.6697006) with tilt (0.052163853 0.89087179 -0.097916368) triclinic box = (-5.7074385 -7.7229847 -5.6711131) to (5.7074385 7.7229847 5.6711131) with tilt (0.052163853 0.89087179 -0.097916368) triclinic box = (-5.7074385 -7.7229847 -5.6711131) to (5.7074385 7.7229847 5.6711131) with tilt (0.052176849 0.89087179 -0.097916368) triclinic box = (-5.7074385 -7.7229847 -5.6711131) to (5.7074385 7.7229847 5.6711131) with tilt (0.052176849 0.89109373 -0.097916368) triclinic box = (-5.7074385 -7.7229847 -5.6711131) to (5.7074385 7.7229847 5.6711131) with tilt (0.052176849 0.89109373 -0.097940762) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29071926 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023100976 estimated relative force accuracy = 6.9567903e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1198 0.16560444 -1.8432042 -15310.211 -16862.428 -9038.2806 -335.24093 -407.15709 752.02214 -42.505298 -15110.004 -16641.923 -8920.0894 -330.85708 -401.83281 742.18815 Loop time of 4.81e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105616 ave 105616 max 105616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105616 Ave neighs/atom = 550.08333 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7088600420409960634 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7088600420409960634 5.7088600420409960634 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7088600420409960634 5.7088600420409960634 y final -7.7249082343666186645 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7088600420409960634 5.7088600420409960634 y final -7.7249082343666186645 7.7249082343666186645 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7088600420409960634 5.7088600420409960634 y final -7.7249082343666186645 7.7249082343666186645 z final -5.6725255938170313641 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7088600420409960634 5.7088600420409960634 y final -7.7249082343666186645 7.7249082343666186645 z final -5.6725255938170313641 5.6725255938170313641 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7088600420409960634 5.7088600420409960634 y final -7.7249082343666186645 7.7249082343666186645 z final -5.6725255938170313641 5.6725255938170313641 xy final 0.052189844290517914405 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7088600420409960634 5.7088600420409960634 y final -7.7249082343666186645 7.7249082343666186645 z final -5.6725255938170313641 5.6725255938170313641 xy final 0.052189844290517914405 xz final 0.89131567222179797216 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7088600420409960634 5.7088600420409960634 y final -7.7249082343666186645 7.7249082343666186645 z final -5.6725255938170313641 5.6725255938170313641 xy final 0.052189844290517914405 xz final 0.89131567222179797216 yz final -0.097965155649115662206 remap Changing box ... triclinic box = (-5.70886 -7.7229847 -5.6711131) to (5.70886 7.7229847 5.6711131) with tilt (0.052176849 0.89109373 -0.097940762) triclinic box = (-5.70886 -7.7249082 -5.6711131) to (5.70886 7.7249082 5.6711131) with tilt (0.052176849 0.89109373 -0.097940762) triclinic box = (-5.70886 -7.7249082 -5.6725256) to (5.70886 7.7249082 5.6725256) with tilt (0.052176849 0.89109373 -0.097940762) triclinic box = (-5.70886 -7.7249082 -5.6725256) to (5.70886 7.7249082 5.6725256) with tilt (0.052189844 0.89109373 -0.097940762) triclinic box = (-5.70886 -7.7249082 -5.6725256) to (5.70886 7.7249082 5.6725256) with tilt (0.052189844 0.89131567 -0.097940762) triclinic box = (-5.70886 -7.7249082 -5.6725256) to (5.70886 7.7249082 5.6725256) with tilt (0.052189844 0.89131567 -0.097965156) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29070669 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023116918 estimated relative force accuracy = 6.9615913e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1198 0.17664885 -1.843135 -16185.828 -17749.284 -9695.7019 -337.30882 -480.04745 756.39646 -42.503703 -15974.17 -17517.182 -9568.9138 -332.89792 -473.77 746.50527 Loop time of 4.81e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105544 ave 105544 max 105544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105544 Ave neighs/atom = 549.70833 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7102815709359271423 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7102815709359271423 5.7102815709359271423 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7102815709359271423 5.7102815709359271423 y final -7.7268317672935031837 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7102815709359271423 5.7102815709359271423 y final -7.7268317672935031837 7.7268317672935031837 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7102815709359271423 5.7102815709359271423 y final -7.7268317672935031837 7.7268317672935031837 z final -5.6739380752895955951 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7102815709359271423 5.7102815709359271423 y final -7.7268317672935031837 7.7268317672935031837 z final -5.6739380752895955951 5.6739380752895955951 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7102815709359271423 5.7102815709359271423 y final -7.7268317672935031837 7.7268317672935031837 z final -5.6739380752895955951 5.6739380752895955951 xy final 0.052202839769673929637 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7102815709359271423 5.7102815709359271423 y final -7.7268317672935031837 7.7268317672935031837 z final -5.6739380752895955951 5.6739380752895955951 xy final 0.052202839769673929637 xz final 0.89153761337523962371 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7102815709359271423 5.7102815709359271423 y final -7.7268317672935031837 7.7268317672935031837 z final -5.6739380752895955951 5.6739380752895955951 xy final 0.052202839769673929637 xz final 0.89153761337523962371 yz final -0.097989549363171724039 remap Changing box ... triclinic box = (-5.7102816 -7.7249082 -5.6725256) to (5.7102816 7.7249082 5.6725256) with tilt (0.052189844 0.89131567 -0.097965156) triclinic box = (-5.7102816 -7.7268318 -5.6725256) to (5.7102816 7.7268318 5.6725256) with tilt (0.052189844 0.89131567 -0.097965156) triclinic box = (-5.7102816 -7.7268318 -5.6739381) to (5.7102816 7.7268318 5.6739381) with tilt (0.052189844 0.89131567 -0.097965156) triclinic box = (-5.7102816 -7.7268318 -5.6739381) to (5.7102816 7.7268318 5.6739381) with tilt (0.05220284 0.89131567 -0.097965156) triclinic box = (-5.7102816 -7.7268318 -5.6739381) to (5.7102816 7.7268318 5.6739381) with tilt (0.05220284 0.89153761 -0.097965156) triclinic box = (-5.7102816 -7.7268318 -5.6739381) to (5.7102816 7.7268318 5.6739381) with tilt (0.05220284 0.89153761 -0.097989549) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29069412 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002313287 estimated relative force accuracy = 6.966395e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1198 0.18769404 -1.8430619 -17059.079 -18634.123 -10351.034 -339.15967 -552.99583 760.96548 -42.502017 -16836.002 -18390.45 -10215.677 -334.72457 -545.76445 751.01454 Loop time of 4.51e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105456 ave 105456 max 105456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105456 Ave neighs/atom = 549.25 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7117030998308564449 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7117030998308564449 5.7117030998308564449 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7117030998308564449 5.7117030998308564449 y final -7.7287553002203859265 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7117030998308564449 5.7117030998308564449 y final -7.7287553002203859265 7.7287553002203859265 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7117030998308564449 5.7117030998308564449 y final -7.7287553002203859265 7.7287553002203859265 z final -5.6753505567621589378 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7117030998308564449 5.7117030998308564449 y final -7.7287553002203859265 7.7287553002203859265 z final -5.6753505567621589378 5.6753505567621589378 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7117030998308564449 5.7117030998308564449 y final -7.7287553002203859265 7.7287553002203859265 z final -5.6753505567621589378 5.6753505567621589378 xy final 0.052215835248829924053 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7117030998308564449 5.7117030998308564449 y final -7.7287553002203859265 7.7287553002203859265 z final -5.6753505567621589378 5.6753505567621589378 xy final 0.052215835248829924053 xz final 0.89175955452868127527 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7117030998308564449 5.7117030998308564449 y final -7.7287553002203859265 7.7287553002203859265 z final -5.6753505567621589378 5.6753505567621589378 xy final 0.052215835248829924053 xz final 0.89175955452868127527 yz final -0.098013943077227758116 remap Changing box ... triclinic box = (-5.7117031 -7.7268318 -5.6739381) to (5.7117031 7.7268318 5.6739381) with tilt (0.05220284 0.89153761 -0.097989549) triclinic box = (-5.7117031 -7.7287553 -5.6739381) to (5.7117031 7.7287553 5.6739381) with tilt (0.05220284 0.89153761 -0.097989549) triclinic box = (-5.7117031 -7.7287553 -5.6753506) to (5.7117031 7.7287553 5.6753506) with tilt (0.05220284 0.89153761 -0.097989549) triclinic box = (-5.7117031 -7.7287553 -5.6753506) to (5.7117031 7.7287553 5.6753506) with tilt (0.052215835 0.89153761 -0.097989549) triclinic box = (-5.7117031 -7.7287553 -5.6753506) to (5.7117031 7.7287553 5.6753506) with tilt (0.052215835 0.89175955 -0.097989549) triclinic box = (-5.7117031 -7.7287553 -5.6753506) to (5.7117031 7.7287553 5.6753506) with tilt (0.052215835 0.89175955 -0.098013943) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29068155 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002314883 estimated relative force accuracy = 6.9712015e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1198 0.19874043 -1.8429813 -17929.613 -19515.878 -11002.905 -341.3154 -626.21661 766.719 -42.500159 -17695.153 -19260.674 -10859.023 -336.85211 -618.02774 756.69282 Loop time of 4.51e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105392 ave 105392 max 105392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105392 Ave neighs/atom = 548.91667 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7131246287257875238 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7131246287257875238 5.7131246287257875238 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7131246287257875238 5.7131246287257875238 y final -7.7306788331472713338 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7131246287257875238 5.7131246287257875238 y final -7.7306788331472713338 7.7306788331472713338 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7131246287257875238 5.7131246287257875238 y final -7.7306788331472713338 7.7306788331472713338 z final -5.6767630382347231688 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7131246287257875238 5.7131246287257875238 y final -7.7306788331472713338 7.7306788331472713338 z final -5.6767630382347231688 5.6767630382347231688 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7131246287257875238 5.7131246287257875238 y final -7.7306788331472713338 7.7306788331472713338 z final -5.6767630382347231688 5.6767630382347231688 xy final 0.052228830727985932347 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7131246287257875238 5.7131246287257875238 y final -7.7306788331472713338 7.7306788331472713338 z final -5.6767630382347231688 5.6767630382347231688 xy final 0.052228830727985932347 xz final 0.89198149568212303784 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7131246287257875238 5.7131246287257875238 y final -7.7306788331472713338 7.7306788331472713338 z final -5.6767630382347231688 5.6767630382347231688 xy final 0.052228830727985932347 xz final 0.89198149568212303784 yz final -0.098038336791283819949 remap Changing box ... triclinic box = (-5.7131246 -7.7287553 -5.6753506) to (5.7131246 7.7287553 5.6753506) with tilt (0.052215835 0.89175955 -0.098013943) triclinic box = (-5.7131246 -7.7306788 -5.6753506) to (5.7131246 7.7306788 5.6753506) with tilt (0.052215835 0.89175955 -0.098013943) triclinic box = (-5.7131246 -7.7306788 -5.676763) to (5.7131246 7.7306788 5.676763) with tilt (0.052215835 0.89175955 -0.098013943) triclinic box = (-5.7131246 -7.7306788 -5.676763) to (5.7131246 7.7306788 5.676763) with tilt (0.052228831 0.89175955 -0.098013943) triclinic box = (-5.7131246 -7.7306788 -5.676763) to (5.7131246 7.7306788 5.676763) with tilt (0.052228831 0.8919815 -0.098013943) triclinic box = (-5.7131246 -7.7306788 -5.676763) to (5.7131246 7.7306788 5.676763) with tilt (0.052228831 0.8919815 -0.098038337) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29066898 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.000231648 estimated relative force accuracy = 6.9760108e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1198 0.20978882 -1.8428956 -18797.418 -20394.843 -11653.155 -343.73284 -699.27683 771.79752 -42.498184 -18551.609 -20128.145 -11500.769 -339.23794 -690.13257 761.70493 Loop time of 4.71e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105316 ave 105316 max 105316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105316 Ave neighs/atom = 548.52083 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7145461576207177146 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7145461576207177146 5.7145461576207177146 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7145461576207177146 5.7145461576207177146 y final -7.7326023660741540766 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7145461576207177146 5.7145461576207177146 y final -7.7326023660741540766 7.7326023660741540766 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7145461576207177146 5.7145461576207177146 y final -7.7326023660741540766 7.7326023660741540766 z final -5.6781755197072865116 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7145461576207177146 5.7145461576207177146 y final -7.7326023660741540766 7.7326023660741540766 z final -5.6781755197072865116 5.6781755197072865116 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7145461576207177146 5.7145461576207177146 y final -7.7326023660741540766 7.7326023660741540766 z final -5.6781755197072865116 5.6781755197072865116 xy final 0.052241826207141933702 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7145461576207177146 5.7145461576207177146 y final -7.7326023660741540766 7.7326023660741540766 z final -5.6781755197072865116 5.6781755197072865116 xy final 0.052241826207141933702 xz final 0.89220343683556457837 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7145461576207177146 5.7145461576207177146 y final -7.7326023660741540766 7.7326023660741540766 z final -5.6781755197072865116 5.6781755197072865116 xy final 0.052241826207141933702 xz final 0.89220343683556457837 yz final -0.098062730505339867904 remap Changing box ... triclinic box = (-5.7145462 -7.7306788 -5.676763) to (5.7145462 7.7306788 5.676763) with tilt (0.052228831 0.8919815 -0.098038337) triclinic box = (-5.7145462 -7.7326024 -5.676763) to (5.7145462 7.7326024 5.676763) with tilt (0.052228831 0.8919815 -0.098038337) triclinic box = (-5.7145462 -7.7326024 -5.6781755) to (5.7145462 7.7326024 5.6781755) with tilt (0.052228831 0.8919815 -0.098038337) triclinic box = (-5.7145462 -7.7326024 -5.6781755) to (5.7145462 7.7326024 5.6781755) with tilt (0.052241826 0.8919815 -0.098038337) triclinic box = (-5.7145462 -7.7326024 -5.6781755) to (5.7145462 7.7326024 5.6781755) with tilt (0.052241826 0.89220344 -0.098038337) triclinic box = (-5.7145462 -7.7326024 -5.6781755) to (5.7145462 7.7326024 5.6781755) with tilt (0.052241826 0.89220344 -0.098062731) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29065641 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023180779 estimated relative force accuracy = 6.9808227e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1198 0.22083826 -1.8428069 -19663.485 -21272.128 -12301.197 -346.04907 -772.68106 777.53571 -42.496137 -19406.351 -20993.958 -12140.338 -341.52388 -762.57691 767.36808 Loop time of 4.51e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105216 ave 105216 max 105216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105216 Ave neighs/atom = 548 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(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 307.25589271198339247 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 -5.6832725219322473009 $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.6832725219322473009 5.6832725219322473009 y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.6832725219322473009 5.6832725219322473009 y final -7.6902846416827044251 $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.6832725219322473009 5.6832725219322473009 y final -7.6902846416827044251 7.6902846416827044251 z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.6832725219322473009 5.6832725219322473009 y final -7.6902846416827044251 7.6902846416827044251 z final -5.6471009273108796478 $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.6832725219322473009 5.6832725219322473009 y final -7.6902846416827044251 7.6902846416827044251 z final -5.6471009273108796478 5.6471009273108796478 xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.6832725219322473009 5.6832725219322473009 y final -7.6902846416827044251 7.6902846416827044251 z final -5.6471009273108796478 5.6471009273108796478 xy final 0.051955925665709820627 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.6832725219322473009 5.6832725219322473009 y final -7.6902846416827044251 7.6902846416827044251 z final -5.6471009273108796478 5.6471009273108796478 xy final 0.051955925665709820627 xz final 0.88732073145984768914 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.6832725219322473009 5.6832725219322473009 y final -7.6902846416827044251 7.6902846416827044251 z final -5.6471009273108796478 5.6471009273108796478 xy final 0.051955925665709820627 xz final 0.88732073145984768914 yz final -0.097526068796106674119 remap Changing box ... triclinic box = (-5.6832725 -7.7326024 -5.6781755) to (5.6832725 7.7326024 5.6781755) with tilt (0.052241826 0.89220344 -0.098062731) triclinic box = (-5.6832725 -7.6902846 -5.6781755) to (5.6832725 7.6902846 5.6781755) with tilt (0.052241826 0.89220344 -0.098062731) triclinic box = (-5.6832725 -7.6902846 -5.6471009) to (5.6832725 7.6902846 5.6471009) with tilt (0.052241826 0.89220344 -0.098062731) triclinic box = (-5.6832725 -7.6902846 -5.6471009) to (5.6832725 7.6902846 5.6471009) with tilt (0.051955926 0.89220344 -0.098062731) triclinic box = (-5.6832725 -7.6902846 -5.6471009) to (5.6832725 7.6902846 5.6471009) with tilt (0.051955926 0.88732073 -0.098062731) triclinic box = (-5.6832725 -7.6902846 -5.6471009) to (5.6832725 7.6902846 5.6471009) with tilt (0.051955926 0.88732073 -0.097526069) # 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) = 0.29093313 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022831342 estimated relative force accuracy = 6.8755907e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1198 0 -1.8437805 -65.190846 -1445.1567 2444.3287 -303.10782 842.92843 673.71736 -42.518588 -64.338362 -1426.2588 2412.3648 -299.14416 831.90568 664.90734 1219 0 -1.8438013 0.4145746 -0.040437733 2.8731753 -10.670859 -8.3812499 1.8559939 -42.519067 0.40915332 -0.039908939 2.8356035 -10.531319 -8.2716506 1.8317236 Loop time of 0.144361 on 1 procs for 21 steps with 192 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 = -42.5185880657055 -42.5190674681777 -42.5190674681777 Force two-norm initial, final = 88.393783 0.33497165 Force max component initial, final = 69.430731 0.23283865 Final line search alpha, max atom move = 1.1600365e-05 2.7010134e-06 Iterations, force evaluations = 21 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076417 | 0.076417 | 0.076417 | 0.0 | 52.94 Bond | 0.00033744 | 0.00033744 | 0.00033744 | 0.0 | 0.23 Kspace | 0.022929 | 0.022929 | 0.022929 | 0.0 | 15.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00072609 | 0.00072609 | 0.00072609 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5938e-05 | 2.5938e-05 | 2.5938e-05 | 0.0 | 0.02 Other | | 0.04393 | | | 30.43 Nlocal: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106988 ave 106988 max 106988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106988 Ave neighs/atom = 557.22917 Ave special neighs/atom = 2.6666667 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) = 0.29092064 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022849154 estimated relative force accuracy = 6.880955e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 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) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1219 0.060680266 -1.8438013 0.13619736 -0.33350568 1.6159898 -10.720587 -8.1482306 1.8204664 -42.519067 0.13441635 -0.32914452 1.5948579 -10.580397 -8.0416784 1.7966607 1267 0.0010603528 -1.8438207 -625.70359 -2074.567 893.92244 -255.2384 662.10329 563.08639 -42.519516 -617.52143 -2047.4384 882.23285 -251.90072 653.44514 555.72306 Loop time of 0.150249 on 1 procs for 48 steps with 192 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 = -42.5190674389492 -42.5195148893197 -42.5195158267346 Force two-norm initial, final = 13.858466 0.2239267 Force max component initial, final = 1.3993202 0.024452317 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 48 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11437 | 0.11437 | 0.11437 | 0.0 | 76.12 Bond | 0.0004539 | 0.0004539 | 0.0004539 | 0.0 | 0.30 Kspace | 0.034016 | 0.034016 | 0.034016 | 0.0 | 22.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010997 | 0.0010997 | 0.0010997 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003107 | | | 0.21 Nlocal: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106872 ave 106872 max 106872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106872 Ave neighs/atom = 556.625 Ave special neighs/atom = 2.6666667 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 -5.6818187623910336725 variable xhi_orig string $(xhi) variable xhi_orig string 5.6818187623910336725 variable ylo_orig string $(ylo) variable ylo_orig string -7.68395468110834301 variable yhi_orig string $(yhi) variable yhi_orig string 7.68395468110834301 variable zlo_orig string $(zlo) variable zlo_orig string -5.6563859963378044782 variable zhi_orig string $(zhi) variable zhi_orig string 5.6563859963378044782 variable xy_orig string $(xy) variable xy_orig string 0.045581110578593847515 variable xz_orig string $(xz) variable xz_orig string 0.90266996724616266334 variable yz_orig string $(yz) variable yz_orig string -0.087414830105138285887 variable minpress string 1e99 variable currscale equal 1+v_scalestep*(v_stepnum) variable stepnum loop -20 20 variable scalestep string 2.5e-4 label startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6534096685790782288 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6534096685790782288 5.6534096685790782288 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6534096685790782288 5.6534096685790782288 y final -7.6455349077028014193 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6534096685790782288 5.6534096685790782288 y final -7.6455349077028014193 7.6455349077028014193 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6534096685790782288 5.6534096685790782288 y final -7.6455349077028014193 7.6455349077028014193 z final -5.6281040663561157089 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6534096685790782288 5.6534096685790782288 y final -7.6455349077028014193 7.6455349077028014193 z final -5.6281040663561157089 5.6281040663561157089 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6534096685790782288 5.6534096685790782288 y final -7.6455349077028014193 7.6455349077028014193 z final -5.6281040663561157089 5.6281040663561157089 xy final 0.045353205025700879527 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6534096685790782288 5.6534096685790782288 y final -7.6455349077028014193 7.6455349077028014193 z final -5.6281040663561157089 5.6281040663561157089 xy final 0.045353205025700879527 xz final 0.89815661740993180118 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6534096685790782288 5.6534096685790782288 y final -7.6455349077028014193 7.6455349077028014193 z final -5.6281040663561157089 5.6281040663561157089 xy final 0.045353205025700879527 xz final 0.89815661740993180118 yz final -0.086977755954612587241 remap Changing box ... triclinic box = (-5.6534097 -7.6839547 -5.656386) to (5.6534097 7.6839547 5.656386) with tilt (0.045581111 0.90266997 -0.08741483) triclinic box = (-5.6534097 -7.6455349 -5.656386) to (5.6534097 7.6455349 5.656386) with tilt (0.045581111 0.90266997 -0.08741483) triclinic box = (-5.6534097 -7.6455349 -5.6281041) to (5.6534097 7.6455349 5.6281041) with tilt (0.045581111 0.90266997 -0.08741483) triclinic box = (-5.6534097 -7.6455349 -5.6281041) to (5.6534097 7.6455349 5.6281041) with tilt (0.045353205 0.90266997 -0.08741483) triclinic box = (-5.6534097 -7.6455349 -5.6281041) to (5.6534097 7.6455349 5.6281041) with tilt (0.045353205 0.89815662 -0.08741483) triclinic box = (-5.6534097 -7.6455349 -5.6281041) to (5.6534097 7.6455349 5.6281041) with tilt (0.045353205 0.89815662 -0.086977756) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29117253 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022535217 estimated relative force accuracy = 6.7864137e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1267 0.219487 -1.8430852 18214.862 16917.834 15122.624 -219.44889 2183.3284 476.92424 -42.502555 17976.671 16696.604 14924.869 -216.57921 2154.7776 470.68763 Loop time of 4.81e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6170 ave 6170 max 6170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108508 ave 108508 max 108508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108508 Ave neighs/atom = 565.14583 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 16532.714828646312526 variable argminscale string $(v_currscale) variable argminscale string 0.99499999999999999556 variable argminstep string $(v_stepnum) variable argminstep string -20 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6548301232696758234 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6548301232696758234 5.6548301232696758234 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6548301232696758234 5.6548301232696758234 y final -7.6474558963730778771 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6548301232696758234 5.6548301232696758234 y final -7.6474558963730778771 7.6474558963730778771 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6548301232696758234 5.6548301232696758234 y final -7.6474558963730778771 7.6474558963730778771 z final -5.6295181628551995701 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6548301232696758234 5.6548301232696758234 y final -7.6474558963730778771 7.6474558963730778771 z final -5.6295181628551995701 5.6295181628551995701 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6548301232696758234 5.6548301232696758234 y final -7.6474558963730778771 7.6474558963730778771 z final -5.6295181628551995701 5.6295181628551995701 xy final 0.045364600303345527232 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6548301232696758234 5.6548301232696758234 y final -7.6474558963730778771 7.6474558963730778771 z final -5.6295181628551995701 5.6295181628551995701 xy final 0.045364600303345527232 xz final 0.89838228490174332208 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6548301232696758234 5.6548301232696758234 y final -7.6474558963730778771 7.6474558963730778771 z final -5.6295181628551995701 5.6295181628551995701 xy final 0.045364600303345527232 xz final 0.89838228490174332208 yz final -0.086999609662138877031 remap Changing box ... triclinic box = (-5.6548301 -7.6455349 -5.6281041) to (5.6548301 7.6455349 5.6281041) with tilt (0.045353205 0.89815662 -0.086977756) triclinic box = (-5.6548301 -7.6474559 -5.6281041) to (5.6548301 7.6474559 5.6281041) with tilt (0.045353205 0.89815662 -0.086977756) triclinic box = (-5.6548301 -7.6474559 -5.6295182) to (5.6548301 7.6474559 5.6295182) with tilt (0.045353205 0.89815662 -0.086977756) triclinic box = (-5.6548301 -7.6474559 -5.6295182) to (5.6548301 7.6474559 5.6295182) with tilt (0.0453646 0.89815662 -0.086977756) triclinic box = (-5.6548301 -7.6474559 -5.6295182) to (5.6548301 7.6474559 5.6295182) with tilt (0.0453646 0.89838228 -0.086977756) triclinic box = (-5.6548301 -7.6474559 -5.6295182) to (5.6548301 7.6474559 5.6295182) with tilt (0.0453646 0.89838228 -0.08699961) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29115993 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022550828 estimated relative force accuracy = 6.7911149e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1267 0.2085081 -1.8431626 17247.753 15944.721 14389.362 -221.20184 2106.5921 481.4522 -42.50434 17022.208 15736.216 14201.196 -218.30924 2079.0448 475.15637 Loop time of 4.6e-07 on 1 procs for 0 steps with 192 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 | | 4.6e-07 | | |100.00 Nlocal: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108436 ave 108436 max 108436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108436 Ave neighs/atom = 564.77083 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 15653.206910773276832 variable argminscale string $(v_currscale) variable argminscale string 0.99524999999999996803 variable argminstep string $(v_stepnum) variable argminstep string -19 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6562505779602743061 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6562505779602743061 5.6562505779602743061 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6562505779602743061 5.6562505779602743061 y final -7.6493768850433561113 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6562505779602743061 5.6562505779602743061 y final -7.6493768850433561113 7.6493768850433561113 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6562505779602743061 5.6562505779602743061 y final -7.6493768850433561113 7.6493768850433561113 z final -5.6309322593542843194 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6562505779602743061 5.6562505779602743061 y final -7.6493768850433561113 7.6493768850433561113 z final -5.6309322593542843194 5.6309322593542843194 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6562505779602743061 5.6562505779602743061 y final -7.6493768850433561113 7.6493768850433561113 z final -5.6309322593542843194 5.6309322593542843194 xy final 0.045375995580990174938 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6562505779602743061 5.6562505779602743061 y final -7.6493768850433561113 7.6493768850433561113 z final -5.6309322593542843194 5.6309322593542843194 xy final 0.045375995580990174938 xz final 0.89860795239355495401 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6562505779602743061 5.6562505779602743061 y final -7.6493768850433561113 7.6493768850433561113 z final -5.6309322593542843194 5.6309322593542843194 xy final 0.045375995580990174938 xz final 0.89860795239355495401 yz final -0.08702146336966516682 remap Changing box ... triclinic box = (-5.6562506 -7.6474559 -5.6295182) to (5.6562506 7.6474559 5.6295182) with tilt (0.0453646 0.89838228 -0.08699961) triclinic box = (-5.6562506 -7.6493769 -5.6295182) to (5.6562506 7.6493769 5.6295182) with tilt (0.0453646 0.89838228 -0.08699961) triclinic box = (-5.6562506 -7.6493769 -5.6309323) to (5.6562506 7.6493769 5.6309323) with tilt (0.0453646 0.89838228 -0.08699961) triclinic box = (-5.6562506 -7.6493769 -5.6309323) to (5.6562506 7.6493769 5.6309323) with tilt (0.045375996 0.89838228 -0.08699961) triclinic box = (-5.6562506 -7.6493769 -5.6309323) to (5.6562506 7.6493769 5.6309323) with tilt (0.045375996 0.89860795 -0.08699961) triclinic box = (-5.6562506 -7.6493769 -5.6309323) to (5.6562506 7.6493769 5.6309323) with tilt (0.045375996 0.89860795 -0.087021463) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29114732 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022566448 estimated relative force accuracy = 6.7958188e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1267 0.19752837 -1.8432348 16283.544 14974.101 13659.113 -223.00138 2030.3617 486.25996 -42.506006 16070.608 14778.289 13480.496 -220.08525 2003.8112 479.90127 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108348 ave 108348 max 108348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108348 Ave neighs/atom = 564.3125 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 14776.464476805334925 variable argminscale string $(v_currscale) variable argminscale string 0.99550000000000005151 variable argminstep string $(v_stepnum) variable argminstep string -18 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6576710326508719007 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6576710326508719007 5.6576710326508719007 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6576710326508719007 5.6576710326508719007 y final -7.6512978737136325691 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6576710326508719007 5.6576710326508719007 y final -7.6512978737136325691 7.6512978737136325691 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6576710326508719007 5.6576710326508719007 y final -7.6512978737136325691 7.6512978737136325691 z final -5.6323463558533690687 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6576710326508719007 5.6576710326508719007 y final -7.6512978737136325691 7.6512978737136325691 z final -5.6323463558533690687 5.6323463558533690687 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6576710326508719007 5.6576710326508719007 y final -7.6512978737136325691 7.6512978737136325691 z final -5.6323463558533690687 5.6323463558533690687 xy final 0.045387390858634822643 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6576710326508719007 5.6576710326508719007 y final -7.6512978737136325691 7.6512978737136325691 z final -5.6323463558533690687 5.6323463558533690687 xy final 0.045387390858634822643 xz final 0.89883361988536647491 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6576710326508719007 5.6576710326508719007 y final -7.6512978737136325691 7.6512978737136325691 z final -5.6323463558533690687 5.6323463558533690687 xy final 0.045387390858634822643 xz final 0.89883361988536647491 yz final -0.08704331707719145661 remap Changing box ... triclinic box = (-5.657671 -7.6493769 -5.6309323) to (5.657671 7.6493769 5.6309323) with tilt (0.045375996 0.89860795 -0.087021463) triclinic box = (-5.657671 -7.6512979 -5.6309323) to (5.657671 7.6512979 5.6309323) with tilt (0.045375996 0.89860795 -0.087021463) triclinic box = (-5.657671 -7.6512979 -5.6323464) to (5.657671 7.6512979 5.6323464) with tilt (0.045375996 0.89860795 -0.087021463) triclinic box = (-5.657671 -7.6512979 -5.6323464) to (5.657671 7.6512979 5.6323464) with tilt (0.045387391 0.89860795 -0.087021463) triclinic box = (-5.657671 -7.6512979 -5.6323464) to (5.657671 7.6512979 5.6323464) with tilt (0.045387391 0.89883362 -0.087021463) triclinic box = (-5.657671 -7.6512979 -5.6323464) to (5.657671 7.6512979 5.6323464) with tilt (0.045387391 0.89883362 -0.087043317) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29113472 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022582077 estimated relative force accuracy = 6.8005254e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1267 0.18654666 -1.8433028 15322.246 14006.142 12931.094 -224.55029 1954.1657 490.77167 -42.507574 15121.881 13822.988 12761.998 -221.61391 1928.6116 484.35398 Loop time of 4.91e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108272 ave 108272 max 108272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108272 Ave neighs/atom = 563.91667 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 13902.288924884411244 variable argminscale string $(v_currscale) variable argminscale string 0.99575000000000002398 variable argminstep string $(v_stepnum) variable argminstep string -17 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6590914873414694952 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6590914873414694952 5.6590914873414694952 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6590914873414694952 5.6590914873414694952 y final -7.6532188623839099151 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6590914873414694952 5.6590914873414694952 y final -7.6532188623839099151 7.6532188623839099151 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6590914873414694952 5.6590914873414694952 y final -7.6532188623839099151 7.6532188623839099151 z final -5.6337604523524529299 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6590914873414694952 5.6590914873414694952 y final -7.6532188623839099151 7.6532188623839099151 z final -5.6337604523524529299 5.6337604523524529299 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6590914873414694952 5.6590914873414694952 y final -7.6532188623839099151 7.6532188623839099151 z final -5.6337604523524529299 5.6337604523524529299 xy final 0.045398786136279470349 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6590914873414694952 5.6590914873414694952 y final -7.6532188623839099151 7.6532188623839099151 z final -5.6337604523524529299 5.6337604523524529299 xy final 0.045398786136279470349 xz final 0.89905928737717799581 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6590914873414694952 5.6590914873414694952 y final -7.6532188623839099151 7.6532188623839099151 z final -5.6337604523524529299 5.6337604523524529299 xy final 0.045398786136279470349 xz final 0.89905928737717799581 yz final -0.087065170784717732522 remap Changing box ... triclinic box = (-5.6590915 -7.6512979 -5.6323464) to (5.6590915 7.6512979 5.6323464) with tilt (0.045387391 0.89883362 -0.087043317) triclinic box = (-5.6590915 -7.6532189 -5.6323464) to (5.6590915 7.6532189 5.6323464) with tilt (0.045387391 0.89883362 -0.087043317) triclinic box = (-5.6590915 -7.6532189 -5.6337605) to (5.6590915 7.6532189 5.6337605) with tilt (0.045387391 0.89883362 -0.087043317) triclinic box = (-5.6590915 -7.6532189 -5.6337605) to (5.6590915 7.6532189 5.6337605) with tilt (0.045398786 0.89883362 -0.087043317) triclinic box = (-5.6590915 -7.6532189 -5.6337605) to (5.6590915 7.6532189 5.6337605) with tilt (0.045398786 0.89905929 -0.087043317) triclinic box = (-5.6590915 -7.6532189 -5.6337605) to (5.6590915 7.6532189 5.6337605) with tilt (0.045398786 0.89905929 -0.087065171) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28961472 grid = 15 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00025694258 estimated relative force accuracy = 7.7377495e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16038 5400 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.37 | 10.37 | 10.37 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 1267 0.17556392 -1.8433668 14363.659 13040.857 12205.097 -226.3813 1877.9663 495.40176 -42.509048 14175.829 12870.325 12045.494 -223.42097 1853.4086 488.92352 Loop time of 4.7e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108096 ave 108096 max 108096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108096 Ave neighs/atom = 563 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 13030.549502584915899 variable argminscale string $(v_currscale) variable argminscale string 0.99599999999999999645 variable argminstep string $(v_stepnum) variable argminstep string -16 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6605119420320670898 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6605119420320670898 5.6605119420320670898 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6605119420320670898 5.6605119420320670898 y final -7.6551398510541863729 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6605119420320670898 5.6605119420320670898 y final -7.6551398510541863729 7.6551398510541863729 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6605119420320670898 5.6605119420320670898 y final -7.6551398510541863729 7.6551398510541863729 z final -5.6351745488515376792 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6605119420320670898 5.6605119420320670898 y final -7.6551398510541863729 7.6551398510541863729 z final -5.6351745488515376792 5.6351745488515376792 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6605119420320670898 5.6605119420320670898 y final -7.6551398510541863729 7.6551398510541863729 z final -5.6351745488515376792 5.6351745488515376792 xy final 0.045410181413924118055 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6605119420320670898 5.6605119420320670898 y final -7.6551398510541863729 7.6551398510541863729 z final -5.6351745488515376792 5.6351745488515376792 xy final 0.045410181413924118055 xz final 0.89928495486898951672 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6605119420320670898 5.6605119420320670898 y final -7.6551398510541863729 7.6551398510541863729 z final -5.6351745488515376792 5.6351745488515376792 xy final 0.045410181413924118055 xz final 0.89928495486898951672 yz final -0.087087024492244008433 remap Changing box ... triclinic box = (-5.6605119 -7.6532189 -5.6337605) to (5.6605119 7.6532189 5.6337605) with tilt (0.045398786 0.89905929 -0.087065171) triclinic box = (-5.6605119 -7.6551399 -5.6337605) to (5.6605119 7.6551399 5.6337605) with tilt (0.045398786 0.89905929 -0.087065171) triclinic box = (-5.6605119 -7.6551399 -5.6351745) to (5.6605119 7.6551399 5.6351745) with tilt (0.045398786 0.89905929 -0.087065171) triclinic box = (-5.6605119 -7.6551399 -5.6351745) to (5.6605119 7.6551399 5.6351745) with tilt (0.045410181 0.89905929 -0.087065171) triclinic box = (-5.6605119 -7.6551399 -5.6351745) to (5.6605119 7.6551399 5.6351745) with tilt (0.045410181 0.89928495 -0.087065171) triclinic box = (-5.6605119 -7.6551399 -5.6351745) to (5.6605119 7.6551399 5.6351745) with tilt (0.045410181 0.89928495 -0.087087024) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28960181 grid = 15 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00025712374 estimated relative force accuracy = 7.7432052e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16038 5400 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.37 | 10.37 | 10.37 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 1267 0.16457892 -1.843424 13407.357 12078.58 11482.243 -227.70517 1801.0775 498.84752 -42.510368 13232.033 11920.631 11332.093 -224.72753 1777.5253 492.32423 Loop time of 4.71e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108048 ave 108048 max 108048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108048 Ave neighs/atom = 562.75 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 12161.585679774470918 variable argminscale string $(v_currscale) variable argminscale string 0.99624999999999996891 variable argminstep string $(v_stepnum) variable argminstep string -15 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6619323967226655725 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6619323967226655725 5.6619323967226655725 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6619323967226655725 5.6619323967226655725 y final -7.6570608397244646071 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6619323967226655725 5.6619323967226655725 y final -7.6570608397244646071 7.6570608397244646071 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6619323967226655725 5.6619323967226655725 y final -7.6570608397244646071 7.6570608397244646071 z final -5.6365886453506224285 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6619323967226655725 5.6619323967226655725 y final -7.6570608397244646071 7.6570608397244646071 z final -5.6365886453506224285 5.6365886453506224285 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6619323967226655725 5.6619323967226655725 y final -7.6570608397244646071 7.6570608397244646071 z final -5.6365886453506224285 5.6365886453506224285 xy final 0.045421576691568772699 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6619323967226655725 5.6619323967226655725 y final -7.6570608397244646071 7.6570608397244646071 z final -5.6365886453506224285 5.6365886453506224285 xy final 0.045421576691568772699 xz final 0.89951062236080114864 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6619323967226655725 5.6619323967226655725 y final -7.6570608397244646071 7.6570608397244646071 z final -5.6365886453506224285 5.6365886453506224285 xy final 0.045421576691568772699 xz final 0.89951062236080114864 yz final -0.087108878199770312101 remap Changing box ... triclinic box = (-5.6619324 -7.6551399 -5.6351745) to (5.6619324 7.6551399 5.6351745) with tilt (0.045410181 0.89928495 -0.087087024) triclinic box = (-5.6619324 -7.6570608 -5.6351745) to (5.6619324 7.6570608 5.6351745) with tilt (0.045410181 0.89928495 -0.087087024) triclinic box = (-5.6619324 -7.6570608 -5.6365886) to (5.6619324 7.6570608 5.6365886) with tilt (0.045410181 0.89928495 -0.087087024) triclinic box = (-5.6619324 -7.6570608 -5.6365886) to (5.6619324 7.6570608 5.6365886) with tilt (0.045421577 0.89928495 -0.087087024) triclinic box = (-5.6619324 -7.6570608 -5.6365886) to (5.6619324 7.6570608 5.6365886) with tilt (0.045421577 0.89951062 -0.087087024) triclinic box = (-5.6619324 -7.6570608 -5.6365886) to (5.6619324 7.6570608 5.6365886) with tilt (0.045421577 0.89951062 -0.087108878) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29109692 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022629018 estimated relative force accuracy = 6.8146617e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1267 0.15359286 -1.8434778 12453.438 11118.613 10761.811 -229.3828 1724.2745 502.73438 -42.511609 12290.587 10973.218 10621.082 -226.38322 1701.7266 496.16025 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107924 ave 107924 max 107924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107924 Ave neighs/atom = 562.10417 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11294.962555662395971 variable argminscale string $(v_currscale) variable argminscale string 0.9965000000000000524 variable argminstep string $(v_stepnum) variable argminstep string -14 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.663352851413263167 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.663352851413263167 5.663352851413263167 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.663352851413263167 5.663352851413263167 y final -7.6589818283947410649 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.663352851413263167 5.663352851413263167 y final -7.6589818283947410649 7.6589818283947410649 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.663352851413263167 5.663352851413263167 y final -7.6589818283947410649 7.6589818283947410649 z final -5.6380027418497071778 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.663352851413263167 5.663352851413263167 y final -7.6589818283947410649 7.6589818283947410649 z final -5.6380027418497071778 5.6380027418497071778 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.663352851413263167 5.663352851413263167 y final -7.6589818283947410649 7.6589818283947410649 z final -5.6380027418497071778 5.6380027418497071778 xy final 0.045432971969213420405 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.663352851413263167 5.663352851413263167 y final -7.6589818283947410649 7.6589818283947410649 z final -5.6380027418497071778 5.6380027418497071778 xy final 0.045432971969213420405 xz final 0.89973628985261266955 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.663352851413263167 5.663352851413263167 y final -7.6589818283947410649 7.6589818283947410649 z final -5.6380027418497071778 5.6380027418497071778 xy final 0.045432971969213420405 xz final 0.89973628985261266955 yz final -0.087130731907296588012 remap Changing box ... triclinic box = (-5.6633529 -7.6570608 -5.6365886) to (5.6633529 7.6570608 5.6365886) with tilt (0.045421577 0.89951062 -0.087108878) triclinic box = (-5.6633529 -7.6589818 -5.6365886) to (5.6633529 7.6589818 5.6365886) with tilt (0.045421577 0.89951062 -0.087108878) triclinic box = (-5.6633529 -7.6589818 -5.6380027) to (5.6633529 7.6589818 5.6380027) with tilt (0.045421577 0.89951062 -0.087108878) triclinic box = (-5.6633529 -7.6589818 -5.6380027) to (5.6633529 7.6589818 5.6380027) with tilt (0.045432972 0.89951062 -0.087108878) triclinic box = (-5.6633529 -7.6589818 -5.6380027) to (5.6633529 7.6589818 5.6380027) with tilt (0.045432972 0.89973629 -0.087108878) triclinic box = (-5.6633529 -7.6589818 -5.6380027) to (5.6633529 7.6589818 5.6380027) with tilt (0.045432972 0.89973629 -0.087130732) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29108432 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022644684 estimated relative force accuracy = 6.8193792e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1267 0.14260526 -1.8435271 11502.353 10161.106 10043.448 -230.81478 1647.5943 506.29182 -42.512746 11351.94 10028.232 9912.1126 -227.79648 1626.0492 499.67118 Loop time of 4.71e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107852 ave 107852 max 107852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107852 Ave neighs/atom = 561.72917 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10430.76152368291514 variable argminscale string $(v_currscale) variable argminscale string 0.99675000000000002487 variable argminstep string $(v_stepnum) variable argminstep string -13 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6647733061038607616 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6647733061038607616 5.6647733061038607616 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6647733061038607616 5.6647733061038607616 y final -7.6609028170650175227 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6647733061038607616 5.6647733061038607616 y final -7.6609028170650175227 7.6609028170650175227 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6647733061038607616 5.6647733061038607616 y final -7.6609028170650175227 7.6609028170650175227 z final -5.639416838348791039 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6647733061038607616 5.6647733061038607616 y final -7.6609028170650175227 7.6609028170650175227 z final -5.639416838348791039 5.639416838348791039 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6647733061038607616 5.6647733061038607616 y final -7.6609028170650175227 7.6609028170650175227 z final -5.639416838348791039 5.639416838348791039 xy final 0.04544436724685806811 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6647733061038607616 5.6647733061038607616 y final -7.6609028170650175227 7.6609028170650175227 z final -5.639416838348791039 5.639416838348791039 xy final 0.04544436724685806811 xz final 0.89996195734442419045 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6647733061038607616 5.6647733061038607616 y final -7.6609028170650175227 7.6609028170650175227 z final -5.639416838348791039 5.639416838348791039 xy final 0.04544436724685806811 xz final 0.89996195734442419045 yz final -0.087152585614822863924 remap Changing box ... triclinic box = (-5.6647733 -7.6589818 -5.6380027) to (5.6647733 7.6589818 5.6380027) with tilt (0.045432972 0.89973629 -0.087130732) triclinic box = (-5.6647733 -7.6609028 -5.6380027) to (5.6647733 7.6609028 5.6380027) with tilt (0.045432972 0.89973629 -0.087130732) triclinic box = (-5.6647733 -7.6609028 -5.6394168) to (5.6647733 7.6609028 5.6394168) with tilt (0.045432972 0.89973629 -0.087130732) triclinic box = (-5.6647733 -7.6609028 -5.6394168) to (5.6647733 7.6609028 5.6394168) with tilt (0.045444367 0.89973629 -0.087130732) triclinic box = (-5.6647733 -7.6609028 -5.6394168) to (5.6647733 7.6609028 5.6394168) with tilt (0.045444367 0.89996196 -0.087130732) triclinic box = (-5.6647733 -7.6609028 -5.6394168) to (5.6647733 7.6609028 5.6394168) with tilt (0.045444367 0.89996196 -0.087152586) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29107172 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022660358 estimated relative force accuracy = 6.8240995e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1267 0.13161595 -1.8435726 10554.768 9206.0949 9327.2813 -232.18423 1572.0022 510.4882 -42.513794 10416.746 9085.7093 9205.3109 -229.14802 1551.4456 503.81269 Loop time of 4.5e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107772 ave 107772 max 107772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107772 Ave neighs/atom = 561.3125 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9569.2554526326111954 variable argminscale string $(v_currscale) variable argminscale string 0.99699999999999999734 variable argminstep string $(v_stepnum) variable argminstep string -12 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6661937607944583561 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6661937607944583561 5.6661937607944583561 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6661937607944583561 5.6661937607944583561 y final -7.6628238057352948687 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6661937607944583561 5.6661937607944583561 y final -7.6628238057352948687 7.6628238057352948687 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6661937607944583561 5.6661937607944583561 y final -7.6628238057352948687 7.6628238057352948687 z final -5.6408309348478757883 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6661937607944583561 5.6661937607944583561 y final -7.6628238057352948687 7.6628238057352948687 z final -5.6408309348478757883 5.6408309348478757883 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6661937607944583561 5.6661937607944583561 y final -7.6628238057352948687 7.6628238057352948687 z final -5.6408309348478757883 5.6408309348478757883 xy final 0.045455762524502715816 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6661937607944583561 5.6661937607944583561 y final -7.6628238057352948687 7.6628238057352948687 z final -5.6408309348478757883 5.6408309348478757883 xy final 0.045455762524502715816 xz final 0.90018762483623571136 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6661937607944583561 5.6661937607944583561 y final -7.6628238057352948687 7.6628238057352948687 z final -5.6408309348478757883 5.6408309348478757883 xy final 0.045455762524502715816 xz final 0.90018762483623571136 yz final -0.087174439322349153714 remap Changing box ... triclinic box = (-5.6661938 -7.6609028 -5.6394168) to (5.6661938 7.6609028 5.6394168) with tilt (0.045444367 0.89996196 -0.087152586) triclinic box = (-5.6661938 -7.6628238 -5.6394168) to (5.6661938 7.6628238 5.6394168) with tilt (0.045444367 0.89996196 -0.087152586) triclinic box = (-5.6661938 -7.6628238 -5.6408309) to (5.6661938 7.6628238 5.6408309) with tilt (0.045444367 0.89996196 -0.087152586) triclinic box = (-5.6661938 -7.6628238 -5.6408309) to (5.6661938 7.6628238 5.6408309) with tilt (0.045455763 0.89996196 -0.087152586) triclinic box = (-5.6661938 -7.6628238 -5.6408309) to (5.6661938 7.6628238 5.6408309) with tilt (0.045455763 0.90018762 -0.087152586) triclinic box = (-5.6661938 -7.6628238 -5.6408309) to (5.6661938 7.6628238 5.6408309) with tilt (0.045455763 0.90018762 -0.087174439) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29105913 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022676041 estimated relative force accuracy = 6.8288224e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1267 0.12062606 -1.8436153 9608.9213 8253.1675 8612.9111 -233.8487 1495.865 514.54738 -42.51478 9483.268 8145.2431 8500.2824 -230.79072 1476.3039 507.81878 Loop time of 4.71e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107676 ave 107676 max 107676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107676 Ave neighs/atom = 560.8125 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8709.5978080762997706 variable argminscale string $(v_currscale) variable argminscale string 0.9972499999999999698 variable argminstep string $(v_stepnum) variable argminstep string -11 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6676142154850559507 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6676142154850559507 5.6676142154850559507 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6676142154850559507 5.6676142154850559507 y final -7.6647447944055722147 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6676142154850559507 5.6676142154850559507 y final -7.6647447944055722147 7.6647447944055722147 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6676142154850559507 5.6676142154850559507 y final -7.6647447944055722147 7.6647447944055722147 z final -5.6422450313469605376 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6676142154850559507 5.6676142154850559507 y final -7.6647447944055722147 7.6647447944055722147 z final -5.6422450313469605376 5.6422450313469605376 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6676142154850559507 5.6676142154850559507 y final -7.6647447944055722147 7.6647447944055722147 z final -5.6422450313469605376 5.6422450313469605376 xy final 0.045467157802147363521 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6676142154850559507 5.6676142154850559507 y final -7.6647447944055722147 7.6647447944055722147 z final -5.6422450313469605376 5.6422450313469605376 xy final 0.045467157802147363521 xz final 0.90041329232804734328 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6676142154850559507 5.6676142154850559507 y final -7.6647447944055722147 7.6647447944055722147 z final -5.6422450313469605376 5.6422450313469605376 xy final 0.045467157802147363521 xz final 0.90041329232804734328 yz final -0.087196293029875443503 remap Changing box ... triclinic box = (-5.6676142 -7.6628238 -5.6408309) to (5.6676142 7.6628238 5.6408309) with tilt (0.045455763 0.90018762 -0.087174439) triclinic box = (-5.6676142 -7.6647448 -5.6408309) to (5.6676142 7.6647448 5.6408309) with tilt (0.045455763 0.90018762 -0.087174439) triclinic box = (-5.6676142 -7.6647448 -5.642245) to (5.6676142 7.6647448 5.642245) with tilt (0.045455763 0.90018762 -0.087174439) triclinic box = (-5.6676142 -7.6647448 -5.642245) to (5.6676142 7.6647448 5.642245) with tilt (0.045467158 0.90018762 -0.087174439) triclinic box = (-5.6676142 -7.6647448 -5.642245) to (5.6676142 7.6647448 5.642245) with tilt (0.045467158 0.90041329 -0.087174439) triclinic box = (-5.6676142 -7.6647448 -5.642245) to (5.6676142 7.6647448 5.642245) with tilt (0.045467158 0.90041329 -0.087196293) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28953725 grid = 15 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00025803108 estimated relative force accuracy = 7.7705293e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16038 5400 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.37 | 10.37 | 10.37 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 1267 0.10963462 -1.8436542 8666.2646 7302.583 7900.2384 -236.13335 1419.9607 518.99099 -42.515677 8552.9382 7207.0891 7796.929 -233.04549 1401.3923 512.20428 Loop time of 4.81e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107616 ave 107616 max 107616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107616 Ave neighs/atom = 560.5 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7852.318771198286413 variable argminscale string $(v_currscale) variable argminscale string 0.99750000000000005329 variable argminstep string $(v_stepnum) variable argminstep string -10 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6690346701756544334 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6690346701756544334 5.6690346701756544334 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6690346701756544334 5.6690346701756544334 y final -7.6666657830758495606 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6690346701756544334 5.6690346701756544334 y final -7.6666657830758495606 7.6666657830758495606 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6690346701756544334 5.6690346701756544334 y final -7.6666657830758495606 7.6666657830758495606 z final -5.6436591278460443988 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6690346701756544334 5.6690346701756544334 y final -7.6666657830758495606 7.6666657830758495606 z final -5.6436591278460443988 5.6436591278460443988 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6690346701756544334 5.6690346701756544334 y final -7.6666657830758495606 7.6666657830758495606 z final -5.6436591278460443988 5.6436591278460443988 xy final 0.045478553079792011227 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6690346701756544334 5.6690346701756544334 y final -7.6666657830758495606 7.6666657830758495606 z final -5.6436591278460443988 5.6436591278460443988 xy final 0.045478553079792011227 xz final 0.90063895981985886419 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6690346701756544334 5.6690346701756544334 y final -7.6666657830758495606 7.6666657830758495606 z final -5.6436591278460443988 5.6436591278460443988 xy final 0.045478553079792011227 xz final 0.90063895981985886419 yz final -0.087218146737401733293 remap Changing box ... triclinic box = (-5.6690347 -7.6647448 -5.642245) to (5.6690347 7.6647448 5.642245) with tilt (0.045467158 0.90041329 -0.087196293) triclinic box = (-5.6690347 -7.6666658 -5.642245) to (5.6690347 7.6666658 5.642245) with tilt (0.045467158 0.90041329 -0.087196293) triclinic box = (-5.6690347 -7.6666658 -5.6436591) to (5.6690347 7.6666658 5.6436591) with tilt (0.045467158 0.90041329 -0.087196293) triclinic box = (-5.6690347 -7.6666658 -5.6436591) to (5.6690347 7.6666658 5.6436591) with tilt (0.045478553 0.90041329 -0.087196293) triclinic box = (-5.6690347 -7.6666658 -5.6436591) to (5.6690347 7.6666658 5.6436591) with tilt (0.045478553 0.90063896 -0.087196293) triclinic box = (-5.6690347 -7.6666658 -5.6436591) to (5.6690347 7.6666658 5.6436591) with tilt (0.045478553 0.90063896 -0.087218147) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28952434 grid = 15 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00025821285 estimated relative force accuracy = 7.7760032e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16038 5400 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.37 | 10.37 | 10.37 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 1267 0.098656792 -1.8436901 7725.4635 6354.0391 7189.6516 -238.11064 1344.0546 523.3326 -42.516503 7624.4397 6270.949 7095.6345 -234.99693 1326.4787 516.48912 Loop time of 4.71e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107536 ave 107536 max 107536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107536 Ave neighs/atom = 560.08333 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6997.0077288288985073 variable argminscale string $(v_currscale) variable argminscale string 0.99775000000000002576 variable argminstep string $(v_stepnum) variable argminstep string -9 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.670455124866252028 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.670455124866252028 5.670455124866252028 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.670455124866252028 5.670455124866252028 y final -7.6685867717461260185 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.670455124866252028 5.670455124866252028 y final -7.6685867717461260185 7.6685867717461260185 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.670455124866252028 5.670455124866252028 y final -7.6685867717461260185 7.6685867717461260185 z final -5.6450732243451291481 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.670455124866252028 5.670455124866252028 y final -7.6685867717461260185 7.6685867717461260185 z final -5.6450732243451291481 5.6450732243451291481 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.670455124866252028 5.670455124866252028 y final -7.6685867717461260185 7.6685867717461260185 z final -5.6450732243451291481 5.6450732243451291481 xy final 0.045489948357436658932 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.670455124866252028 5.670455124866252028 y final -7.6685867717461260185 7.6685867717461260185 z final -5.6450732243451291481 5.6450732243451291481 xy final 0.045489948357436658932 xz final 0.90086462731167038509 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.670455124866252028 5.670455124866252028 y final -7.6685867717461260185 7.6685867717461260185 z final -5.6450732243451291481 5.6450732243451291481 xy final 0.045489948357436658932 xz final 0.90086462731167038509 yz final -0.087240000444928009204 remap Changing box ... triclinic box = (-5.6704551 -7.6666658 -5.6436591) to (5.6704551 7.6666658 5.6436591) with tilt (0.045478553 0.90063896 -0.087218147) triclinic box = (-5.6704551 -7.6685868 -5.6436591) to (5.6704551 7.6685868 5.6436591) with tilt (0.045478553 0.90063896 -0.087218147) triclinic box = (-5.6704551 -7.6685868 -5.6450732) to (5.6704551 7.6685868 5.6450732) with tilt (0.045478553 0.90063896 -0.087218147) triclinic box = (-5.6704551 -7.6685868 -5.6450732) to (5.6704551 7.6685868 5.6450732) with tilt (0.045489948 0.90063896 -0.087218147) triclinic box = (-5.6704551 -7.6685868 -5.6450732) to (5.6704551 7.6685868 5.6450732) with tilt (0.045489948 0.90086463 -0.087218147) triclinic box = (-5.6704551 -7.6685868 -5.6450732) to (5.6704551 7.6685868 5.6450732) with tilt (0.045489948 0.90086463 -0.08724) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29102134 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022723145 estimated relative force accuracy = 6.8430077e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1267 0.08770704 -1.8437209 6786.8843 5407.9688 6481.3563 -239.97442 1267.8864 527.4793 -42.517214 6698.134 5337.2503 6396.6013 -236.83634 1251.3066 520.5816 Loop time of 4.51e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107488 ave 107488 max 107488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107488 Ave neighs/atom = 559.83333 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6143.995215943274161 variable argminscale string $(v_currscale) variable argminscale string 0.99799999999999999822 variable argminstep string $(v_stepnum) variable argminstep string -8 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6718755795568496225 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6718755795568496225 5.6718755795568496225 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6718755795568496225 5.6718755795568496225 y final -7.6705077604164033644 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6718755795568496225 5.6718755795568496225 y final -7.6705077604164033644 7.6705077604164033644 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6718755795568496225 5.6718755795568496225 y final -7.6705077604164033644 7.6705077604164033644 z final -5.6464873208442130093 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6718755795568496225 5.6718755795568496225 y final -7.6705077604164033644 7.6705077604164033644 z final -5.6464873208442130093 5.6464873208442130093 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6718755795568496225 5.6718755795568496225 y final -7.6705077604164033644 7.6705077604164033644 z final -5.6464873208442130093 5.6464873208442130093 xy final 0.045501343635081306638 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6718755795568496225 5.6718755795568496225 y final -7.6705077604164033644 7.6705077604164033644 z final -5.6464873208442130093 5.6464873208442130093 xy final 0.045501343635081306638 xz final 0.90109029480348190599 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6718755795568496225 5.6718755795568496225 y final -7.6705077604164033644 7.6705077604164033644 z final -5.6464873208442130093 5.6464873208442130093 xy final 0.045501343635081306638 xz final 0.90109029480348190599 yz final -0.087261854152454285116 remap Changing box ... triclinic box = (-5.6718756 -7.6685868 -5.6450732) to (5.6718756 7.6685868 5.6450732) with tilt (0.045489948 0.90086463 -0.08724) triclinic box = (-5.6718756 -7.6705078 -5.6450732) to (5.6718756 7.6705078 5.6450732) with tilt (0.045489948 0.90086463 -0.08724) triclinic box = (-5.6718756 -7.6705078 -5.6464873) to (5.6718756 7.6705078 5.6464873) with tilt (0.045489948 0.90086463 -0.08724) triclinic box = (-5.6718756 -7.6705078 -5.6464873) to (5.6718756 7.6705078 5.6464873) with tilt (0.045501344 0.90086463 -0.08724) triclinic box = (-5.6718756 -7.6705078 -5.6464873) to (5.6718756 7.6705078 5.6464873) with tilt (0.045501344 0.90109029 -0.08724) triclinic box = (-5.6718756 -7.6705078 -5.6464873) to (5.6718756 7.6705078 5.6464873) with tilt (0.045501344 0.90109029 -0.087261854) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29100875 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022738865 estimated relative force accuracy = 6.8477416e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1267 0.076755762 -1.8437483 5850.9926 4464.4767 5775.1834 -242.02679 1191.9489 531.8649 -42.517846 5774.4808 4406.096 5699.6629 -238.86187 1176.3621 524.90985 Loop time of 4.71e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107440 ave 107440 max 107440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107440 Ave neighs/atom = 559.58333 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5293.413209309004742 variable argminscale string $(v_currscale) variable argminscale string 0.99824999999999997069 variable argminstep string $(v_stepnum) variable argminstep string -7 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6732960342474472171 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6732960342474472171 5.6732960342474472171 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6732960342474472171 5.6732960342474472171 y final -7.6724287490866807104 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6732960342474472171 5.6732960342474472171 y final -7.6724287490866807104 7.6724287490866807104 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6732960342474472171 5.6732960342474472171 y final -7.6724287490866807104 7.6724287490866807104 z final -5.6479014173432977586 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6732960342474472171 5.6732960342474472171 y final -7.6724287490866807104 7.6724287490866807104 z final -5.6479014173432977586 5.6479014173432977586 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6732960342474472171 5.6732960342474472171 y final -7.6724287490866807104 7.6724287490866807104 z final -5.6479014173432977586 5.6479014173432977586 xy final 0.045512738912725961282 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6732960342474472171 5.6732960342474472171 y final -7.6724287490866807104 7.6724287490866807104 z final -5.6479014173432977586 5.6479014173432977586 xy final 0.045512738912725961282 xz final 0.9013159622952934269 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6732960342474472171 5.6732960342474472171 y final -7.6724287490866807104 7.6724287490866807104 z final -5.6479014173432977586 5.6479014173432977586 xy final 0.045512738912725961282 xz final 0.9013159622952934269 yz final -0.087283707859980588784 remap Changing box ... triclinic box = (-5.673296 -7.6705078 -5.6464873) to (5.673296 7.6705078 5.6464873) with tilt (0.045501344 0.90109029 -0.087261854) triclinic box = (-5.673296 -7.6724287 -5.6464873) to (5.673296 7.6724287 5.6464873) with tilt (0.045501344 0.90109029 -0.087261854) triclinic box = (-5.673296 -7.6724287 -5.6479014) to (5.673296 7.6724287 5.6479014) with tilt (0.045501344 0.90109029 -0.087261854) triclinic box = (-5.673296 -7.6724287 -5.6479014) to (5.673296 7.6724287 5.6479014) with tilt (0.045512739 0.90109029 -0.087261854) triclinic box = (-5.673296 -7.6724287 -5.6479014) to (5.673296 7.6724287 5.6479014) with tilt (0.045512739 0.90131596 -0.087261854) triclinic box = (-5.673296 -7.6724287 -5.6479014) to (5.673296 7.6724287 5.6479014) with tilt (0.045512739 0.90131596 -0.087283708) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29099616 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022754593 estimated relative force accuracy = 6.8524782e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1267 0.065803075 -1.8437714 4917.773 3523.0284 5071.2966 -243.92075 1116.0651 536.26786 -42.518379 4853.4646 3476.9587 5004.9806 -240.73107 1101.4706 529.25523 Loop time of 4.71e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107384 ave 107384 max 107384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107384 Ave neighs/atom = 559.29167 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4445.1346444596038054 variable argminscale string $(v_currscale) variable argminscale string 0.99850000000000005418 variable argminstep string $(v_stepnum) variable argminstep string -6 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6747164889380448116 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6747164889380448116 5.6747164889380448116 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6747164889380448116 5.6747164889380448116 y final -7.6743497377569580564 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6747164889380448116 5.6747164889380448116 y final -7.6743497377569580564 7.6743497377569580564 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6747164889380448116 5.6747164889380448116 y final -7.6743497377569580564 7.6743497377569580564 z final -5.6493155138423825079 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6747164889380448116 5.6747164889380448116 y final -7.6743497377569580564 7.6743497377569580564 z final -5.6493155138423825079 5.6493155138423825079 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6747164889380448116 5.6747164889380448116 y final -7.6743497377569580564 7.6743497377569580564 z final -5.6493155138423825079 5.6493155138423825079 xy final 0.045524134190370608988 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6747164889380448116 5.6747164889380448116 y final -7.6743497377569580564 7.6743497377569580564 z final -5.6493155138423825079 5.6493155138423825079 xy final 0.045524134190370608988 xz final 0.9015416297871049478 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6747164889380448116 5.6747164889380448116 y final -7.6743497377569580564 7.6743497377569580564 z final -5.6493155138423825079 5.6493155138423825079 xy final 0.045524134190370608988 xz final 0.9015416297871049478 yz final -0.087305561567506864695 remap Changing box ... triclinic box = (-5.6747165 -7.6724287 -5.6479014) to (5.6747165 7.6724287 5.6479014) with tilt (0.045512739 0.90131596 -0.087283708) triclinic box = (-5.6747165 -7.6743497 -5.6479014) to (5.6747165 7.6743497 5.6479014) with tilt (0.045512739 0.90131596 -0.087283708) triclinic box = (-5.6747165 -7.6743497 -5.6493155) to (5.6747165 7.6743497 5.6493155) with tilt (0.045512739 0.90131596 -0.087283708) triclinic box = (-5.6747165 -7.6743497 -5.6493155) to (5.6747165 7.6743497 5.6493155) with tilt (0.045524134 0.90131596 -0.087283708) triclinic box = (-5.6747165 -7.6743497 -5.6493155) to (5.6747165 7.6743497 5.6493155) with tilt (0.045524134 0.90154163 -0.087283708) triclinic box = (-5.6747165 -7.6743497 -5.6493155) to (5.6747165 7.6743497 5.6493155) with tilt (0.045524134 0.90154163 -0.087305562) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29098357 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022770331 estimated relative force accuracy = 6.8572175e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1267 0.054849788 -1.8437887 3988.3518 2584.5085 4369.5371 -246.12253 1040.1358 540.71521 -42.518777 3936.1972 2550.7116 4312.3978 -242.90405 1026.5343 533.64443 Loop time of 4.91e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107336 ave 107336 max 107336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107336 Ave neighs/atom = 559.04167 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3599.7688688323737551 variable argminscale string $(v_currscale) variable argminscale string 0.99875000000000002665 variable argminstep string $(v_stepnum) variable argminstep string -5 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6761369436286424062 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6761369436286424062 5.6761369436286424062 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6761369436286424062 5.6761369436286424062 y final -7.6762707264272345142 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6761369436286424062 5.6761369436286424062 y final -7.6762707264272345142 7.6762707264272345142 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6761369436286424062 5.6761369436286424062 y final -7.6762707264272345142 7.6762707264272345142 z final -5.6507296103414663691 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6761369436286424062 5.6761369436286424062 y final -7.6762707264272345142 7.6762707264272345142 z final -5.6507296103414663691 5.6507296103414663691 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6761369436286424062 5.6761369436286424062 y final -7.6762707264272345142 7.6762707264272345142 z final -5.6507296103414663691 5.6507296103414663691 xy final 0.045535529468015256693 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6761369436286424062 5.6761369436286424062 y final -7.6762707264272345142 7.6762707264272345142 z final -5.6507296103414663691 5.6507296103414663691 xy final 0.045535529468015256693 xz final 0.90176729727891646871 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6761369436286424062 5.6761369436286424062 y final -7.6762707264272345142 7.6762707264272345142 z final -5.6507296103414663691 5.6507296103414663691 xy final 0.045535529468015256693 xz final 0.90176729727891646871 yz final -0.087327415275033140607 remap Changing box ... triclinic box = (-5.6761369 -7.6743497 -5.6493155) to (5.6761369 7.6743497 5.6493155) with tilt (0.045524134 0.90154163 -0.087305562) triclinic box = (-5.6761369 -7.6762707 -5.6493155) to (5.6761369 7.6762707 5.6493155) with tilt (0.045524134 0.90154163 -0.087305562) triclinic box = (-5.6761369 -7.6762707 -5.6507296) to (5.6761369 7.6762707 5.6507296) with tilt (0.045524134 0.90154163 -0.087305562) triclinic box = (-5.6761369 -7.6762707 -5.6507296) to (5.6761369 7.6762707 5.6507296) with tilt (0.045535529 0.90154163 -0.087305562) triclinic box = (-5.6761369 -7.6762707 -5.6507296) to (5.6761369 7.6762707 5.6507296) with tilt (0.045535529 0.9017673 -0.087305562) triclinic box = (-5.6761369 -7.6762707 -5.6507296) to (5.6761369 7.6762707 5.6507296) with tilt (0.045535529 0.9017673 -0.087327415) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29097098 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022786077 estimated relative force accuracy = 6.8619595e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1267 0.043901671 -1.8438024 3060.8324 1648.306 3670.3858 -247.78031 964.44204 545.3368 -42.519095 3020.8067 1626.7516 3622.3891 -244.54015 951.83029 538.20558 Loop time of 4.51e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107232 ave 107232 max 107232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107232 Ave neighs/atom = 558.5 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2756.6491224982078165 variable argminscale string $(v_currscale) variable argminscale string 0.99899999999999999911 variable argminstep string $(v_stepnum) variable argminstep string -4 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6775573983192400007 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6775573983192400007 5.6775573983192400007 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6775573983192400007 5.6775573983192400007 y final -7.6781917150975118602 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6775573983192400007 5.6775573983192400007 y final -7.6781917150975118602 7.6781917150975118602 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6775573983192400007 5.6775573983192400007 y final -7.6781917150975118602 7.6781917150975118602 z final -5.6521437068405511184 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6775573983192400007 5.6775573983192400007 y final -7.6781917150975118602 7.6781917150975118602 z final -5.6521437068405511184 5.6521437068405511184 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6775573983192400007 5.6775573983192400007 y final -7.6781917150975118602 7.6781917150975118602 z final -5.6521437068405511184 5.6521437068405511184 xy final 0.04554692474565989746 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6775573983192400007 5.6775573983192400007 y final -7.6781917150975118602 7.6781917150975118602 z final -5.6521437068405511184 5.6521437068405511184 xy final 0.04554692474565989746 xz final 0.90199296477072798961 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6775573983192400007 5.6775573983192400007 y final -7.6781917150975118602 7.6781917150975118602 z final -5.6521437068405511184 5.6521437068405511184 xy final 0.04554692474565989746 xz final 0.90199296477072798961 yz final -0.087349268982559430397 remap Changing box ... triclinic box = (-5.6775574 -7.6762707 -5.6507296) to (5.6775574 7.6762707 5.6507296) with tilt (0.045535529 0.9017673 -0.087327415) triclinic box = (-5.6775574 -7.6781917 -5.6507296) to (5.6775574 7.6781917 5.6507296) with tilt (0.045535529 0.9017673 -0.087327415) triclinic box = (-5.6775574 -7.6781917 -5.6521437) to (5.6775574 7.6781917 5.6521437) with tilt (0.045535529 0.9017673 -0.087327415) triclinic box = (-5.6775574 -7.6781917 -5.6521437) to (5.6775574 7.6781917 5.6521437) with tilt (0.045546925 0.9017673 -0.087327415) triclinic box = (-5.6775574 -7.6781917 -5.6521437) to (5.6775574 7.6781917 5.6521437) with tilt (0.045546925 0.90199296 -0.087327415) triclinic box = (-5.6775574 -7.6781917 -5.6521437) to (5.6775574 7.6781917 5.6521437) with tilt (0.045546925 0.90199296 -0.087349269) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29095839 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022801833 estimated relative force accuracy = 6.8667043e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1267 0.032953321 -1.8438134 2135.2415 714.09115 2972.9887 -249.60663 888.77295 549.69523 -42.519347 2107.3196 704.75317 2934.1117 -246.34259 877.1507 542.50701 Loop time of 4.51e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107192 ave 107192 max 107192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107192 Ave neighs/atom = 558.29167 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1915.3948009638502299 variable argminscale string $(v_currscale) variable argminscale string 0.99924999999999997158 variable argminstep string $(v_stepnum) variable argminstep string -3 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6789778530098384834 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6789778530098384834 5.6789778530098384834 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6789778530098384834 5.6789778530098384834 y final -7.6801127037677892062 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6789778530098384834 5.6789778530098384834 y final -7.6801127037677892062 7.6801127037677892062 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6789778530098384834 5.6789778530098384834 y final -7.6801127037677892062 7.6801127037677892062 z final -5.6535578033396358677 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6789778530098384834 5.6789778530098384834 y final -7.6801127037677892062 7.6801127037677892062 z final -5.6535578033396358677 5.6535578033396358677 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6789778530098384834 5.6789778530098384834 y final -7.6801127037677892062 7.6801127037677892062 z final -5.6535578033396358677 5.6535578033396358677 xy final 0.045558320023304552104 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6789778530098384834 5.6789778530098384834 y final -7.6801127037677892062 7.6801127037677892062 z final -5.6535578033396358677 5.6535578033396358677 xy final 0.045558320023304552104 xz final 0.90221863226253962154 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6789778530098384834 5.6789778530098384834 y final -7.6801127037677892062 7.6801127037677892062 z final -5.6535578033396358677 5.6535578033396358677 xy final 0.045558320023304552104 xz final 0.90221863226253962154 yz final -0.087371122690085720186 remap Changing box ... triclinic box = (-5.6789779 -7.6781917 -5.6521437) to (5.6789779 7.6781917 5.6521437) with tilt (0.045546925 0.90199296 -0.087349269) triclinic box = (-5.6789779 -7.6801127 -5.6521437) to (5.6789779 7.6801127 5.6521437) with tilt (0.045546925 0.90199296 -0.087349269) triclinic box = (-5.6789779 -7.6801127 -5.6535578) to (5.6789779 7.6801127 5.6535578) with tilt (0.045546925 0.90199296 -0.087349269) triclinic box = (-5.6789779 -7.6801127 -5.6535578) to (5.6789779 7.6801127 5.6535578) with tilt (0.04555832 0.90199296 -0.087349269) triclinic box = (-5.6789779 -7.6801127 -5.6535578) to (5.6789779 7.6801127 5.6535578) with tilt (0.04555832 0.90221863 -0.087349269) triclinic box = (-5.6789779 -7.6801127 -5.6535578) to (5.6789779 7.6801127 5.6535578) with tilt (0.04555832 0.90221863 -0.087371123) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29094581 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022817598 estimated relative force accuracy = 6.8714518e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1267 0.022002929 -1.8438201 1212.0344 -217.75297 2277.898 -251.38472 813.34976 554.33796 -42.519501 1196.1849 -214.90547 2248.1105 -248.09743 802.7138 547.08903 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107096 ave 107096 max 107096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107096 Ave neighs/atom = 557.79167 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1076.4633206723442527 variable argminscale string $(v_currscale) variable argminscale string 0.99950000000000005507 variable argminstep string $(v_stepnum) variable argminstep string -2 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.680398307700436078 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.680398307700436078 5.680398307700436078 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.680398307700436078 5.680398307700436078 y final -7.6820336924380665522 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.680398307700436078 5.680398307700436078 y final -7.6820336924380665522 7.6820336924380665522 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.680398307700436078 5.680398307700436078 y final -7.6820336924380665522 7.6820336924380665522 z final -5.654971899838720617 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.680398307700436078 5.680398307700436078 y final -7.6820336924380665522 7.6820336924380665522 z final -5.654971899838720617 5.654971899838720617 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.680398307700436078 5.680398307700436078 y final -7.6820336924380665522 7.6820336924380665522 z final -5.654971899838720617 5.654971899838720617 xy final 0.04556971530094919981 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.680398307700436078 5.680398307700436078 y final -7.6820336924380665522 7.6820336924380665522 z final -5.654971899838720617 5.654971899838720617 xy final 0.04556971530094919981 xz final 0.90244429975435114244 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.680398307700436078 5.680398307700436078 y final -7.6820336924380665522 7.6820336924380665522 z final -5.654971899838720617 5.654971899838720617 xy final 0.04556971530094919981 xz final 0.90244429975435114244 yz final -0.087392976397612009976 remap Changing box ... triclinic box = (-5.6803983 -7.6801127 -5.6535578) to (5.6803983 7.6801127 5.6535578) with tilt (0.04555832 0.90221863 -0.087371123) triclinic box = (-5.6803983 -7.6820337 -5.6535578) to (5.6803983 7.6820337 5.6535578) with tilt (0.04555832 0.90221863 -0.087371123) triclinic box = (-5.6803983 -7.6820337 -5.6549719) to (5.6803983 7.6820337 5.6549719) with tilt (0.04555832 0.90221863 -0.087371123) triclinic box = (-5.6803983 -7.6820337 -5.6549719) to (5.6803983 7.6820337 5.6549719) with tilt (0.045569715 0.90221863 -0.087371123) triclinic box = (-5.6803983 -7.6820337 -5.6549719) to (5.6803983 7.6820337 5.6549719) with tilt (0.045569715 0.9024443 -0.087371123) triclinic box = (-5.6803983 -7.6820337 -5.6549719) to (5.6803983 7.6820337 5.6549719) with tilt (0.045569715 0.9024443 -0.087392976) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29093322 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022833372 estimated relative force accuracy = 6.876202e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1267 0.011051152 -1.8438222 291.88261 -1147.3229 1584.9767 -253.33989 737.64193 558.70077 -42.519551 288.06574 -1132.3197 1564.2504 -250.02703 727.99599 551.39479 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106956 ave 106956 max 106956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106956 Ave neighs/atom = 557.0625 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 239.99879791298954501 variable argminscale string $(v_currscale) variable argminscale string 0.99975000000000002753 variable argminstep string $(v_stepnum) variable argminstep string -1 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6818187623910336725 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6818187623910336725 5.6818187623910336725 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6818187623910336725 5.6818187623910336725 y final -7.68395468110834301 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6818187623910336725 5.6818187623910336725 y final -7.68395468110834301 7.68395468110834301 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6818187623910336725 5.6818187623910336725 y final -7.68395468110834301 7.68395468110834301 z final -5.6563859963378044782 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6818187623910336725 5.6818187623910336725 y final -7.68395468110834301 7.68395468110834301 z final -5.6563859963378044782 5.6563859963378044782 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6818187623910336725 5.6818187623910336725 y final -7.68395468110834301 7.68395468110834301 z final -5.6563859963378044782 5.6563859963378044782 xy final 0.045581110578593847515 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6818187623910336725 5.6818187623910336725 y final -7.68395468110834301 7.68395468110834301 z final -5.6563859963378044782 5.6563859963378044782 xy final 0.045581110578593847515 xz final 0.90266996724616266334 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6818187623910336725 5.6818187623910336725 y final -7.68395468110834301 7.68395468110834301 z final -5.6563859963378044782 5.6563859963378044782 xy final 0.045581110578593847515 xz final 0.90266996724616266334 yz final -0.087414830105138285887 remap Changing box ... triclinic box = (-5.6818188 -7.6820337 -5.6549719) to (5.6818188 7.6820337 5.6549719) with tilt (0.045569715 0.9024443 -0.087392976) triclinic box = (-5.6818188 -7.6839547 -5.6549719) to (5.6818188 7.6839547 5.6549719) with tilt (0.045569715 0.9024443 -0.087392976) triclinic box = (-5.6818188 -7.6839547 -5.656386) to (5.6818188 7.6839547 5.656386) with tilt (0.045569715 0.9024443 -0.087392976) triclinic box = (-5.6818188 -7.6839547 -5.656386) to (5.6818188 7.6839547 5.656386) with tilt (0.045581111 0.9024443 -0.087392976) triclinic box = (-5.6818188 -7.6839547 -5.656386) to (5.6818188 7.6839547 5.656386) with tilt (0.045581111 0.90266997 -0.087392976) triclinic box = (-5.6818188 -7.6839547 -5.656386) to (5.6818188 7.6839547 5.656386) with tilt (0.045581111 0.90266997 -0.08741483) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29092064 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022849154 estimated relative force accuracy = 6.880955e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1267 0.0010603528 -1.8438207 -625.70359 -2074.567 893.92244 -255.2384 662.10329 563.08639 -42.519516 -617.52143 -2047.4384 882.23285 -251.90072 653.44514 555.72306 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106880 ave 106880 max 106880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106880 Ave neighs/atom = 556.66667 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6832392170816321553 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6832392170816321553 5.6832392170816321553 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6832392170816321553 5.6832392170816321553 y final -7.685875669778620356 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6832392170816321553 5.6832392170816321553 y final -7.685875669778620356 7.685875669778620356 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6832392170816321553 5.6832392170816321553 y final -7.685875669778620356 7.685875669778620356 z final -5.6578000928368892275 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6832392170816321553 5.6832392170816321553 y final -7.685875669778620356 7.685875669778620356 z final -5.6578000928368892275 5.6578000928368892275 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6832392170816321553 5.6832392170816321553 y final -7.685875669778620356 7.685875669778620356 z final -5.6578000928368892275 5.6578000928368892275 xy final 0.04559250585623850216 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6832392170816321553 5.6832392170816321553 y final -7.685875669778620356 7.685875669778620356 z final -5.6578000928368892275 5.6578000928368892275 xy final 0.04559250585623850216 xz final 0.90289563473797429527 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6832392170816321553 5.6832392170816321553 y final -7.685875669778620356 7.685875669778620356 z final -5.6578000928368892275 5.6578000928368892275 xy final 0.04559250585623850216 xz final 0.90289563473797429527 yz final -0.087436683812664575677 remap Changing box ... triclinic box = (-5.6832392 -7.6839547 -5.656386) to (5.6832392 7.6839547 5.656386) with tilt (0.045581111 0.90266997 -0.08741483) triclinic box = (-5.6832392 -7.6858757 -5.656386) to (5.6832392 7.6858757 5.656386) with tilt (0.045581111 0.90266997 -0.08741483) triclinic box = (-5.6832392 -7.6858757 -5.6578001) to (5.6832392 7.6858757 5.6578001) with tilt (0.045581111 0.90266997 -0.08741483) triclinic box = (-5.6832392 -7.6858757 -5.6578001) to (5.6832392 7.6858757 5.6578001) with tilt (0.045592506 0.90266997 -0.08741483) triclinic box = (-5.6832392 -7.6858757 -5.6578001) to (5.6832392 7.6858757 5.6578001) with tilt (0.045592506 0.90289563 -0.08741483) triclinic box = (-5.6832392 -7.6858757 -5.6578001) to (5.6832392 7.6858757 5.6578001) with tilt (0.045592506 0.90289563 -0.087436684) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29090805 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022864946 estimated relative force accuracy = 6.8857107e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1267 0.011367878 -1.8438158 -1541.4063 -2999.5969 204.82913 -257.02665 586.76583 567.4672 -42.519402 -1521.2498 -2960.3719 202.15063 -253.66558 579.09285 560.04659 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106748 ave 106748 max 106748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106748 Ave neighs/atom = 555.97917 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6846596717722288616 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6846596717722288616 5.6846596717722288616 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6846596717722288616 5.6846596717722288616 y final -7.6877966584488968138 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6846596717722288616 5.6846596717722288616 y final -7.6877966584488968138 7.6877966584488968138 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6846596717722288616 5.6846596717722288616 y final -7.6877966584488968138 7.6877966584488968138 z final -5.6592141893359730886 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6846596717722288616 5.6846596717722288616 y final -7.6877966584488968138 7.6877966584488968138 z final -5.6592141893359730886 5.6592141893359730886 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6846596717722288616 5.6846596717722288616 y final -7.6877966584488968138 7.6877966584488968138 z final -5.6592141893359730886 5.6592141893359730886 xy final 0.045603901133883142927 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6846596717722288616 5.6846596717722288616 y final -7.6877966584488968138 7.6877966584488968138 z final -5.6592141893359730886 5.6592141893359730886 xy final 0.045603901133883142927 xz final 0.90312130222978570515 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6846596717722288616 5.6846596717722288616 y final -7.6877966584488968138 7.6877966584488968138 z final -5.6592141893359730886 5.6592141893359730886 xy final 0.045603901133883142927 xz final 0.90312130222978570515 yz final -0.087458537520190851589 remap Changing box ... triclinic box = (-5.6846597 -7.6858757 -5.6578001) to (5.6846597 7.6858757 5.6578001) with tilt (0.045592506 0.90289563 -0.087436684) triclinic box = (-5.6846597 -7.6877967 -5.6578001) to (5.6846597 7.6877967 5.6578001) with tilt (0.045592506 0.90289563 -0.087436684) triclinic box = (-5.6846597 -7.6877967 -5.6592142) to (5.6846597 7.6877967 5.6592142) with tilt (0.045592506 0.90289563 -0.087436684) triclinic box = (-5.6846597 -7.6877967 -5.6592142) to (5.6846597 7.6877967 5.6592142) with tilt (0.045603901 0.90289563 -0.087436684) triclinic box = (-5.6846597 -7.6877967 -5.6592142) to (5.6846597 7.6877967 5.6592142) with tilt (0.045603901 0.9031213 -0.087436684) triclinic box = (-5.6846597 -7.6877967 -5.6592142) to (5.6846597 7.6877967 5.6592142) with tilt (0.045603901 0.9031213 -0.087458538) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29089547 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022880747 estimated relative force accuracy = 6.8904691e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1267 0.022375919 -1.843807 -2454.7502 -3922.3569 -482.19389 -258.93126 511.41344 571.82055 -42.519199 -2422.6501 -3871.0653 -475.88837 -255.54528 504.72582 564.343 Loop time of 4.4e-07 on 1 procs for 0 steps with 192 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 | | 4.4e-07 | | |100.00 Nlocal: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106716 ave 106716 max 106716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106716 Ave neighs/atom = 555.8125 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6860801264628273444 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6860801264628273444 5.6860801264628273444 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6860801264628273444 5.6860801264628273444 y final -7.6897176471191741598 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6860801264628273444 5.6860801264628273444 y final -7.6897176471191741598 7.6897176471191741598 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6860801264628273444 5.6860801264628273444 y final -7.6897176471191741598 7.6897176471191741598 z final -5.660628285835057838 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6860801264628273444 5.6860801264628273444 y final -7.6897176471191741598 7.6897176471191741598 z final -5.660628285835057838 5.660628285835057838 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6860801264628273444 5.6860801264628273444 y final -7.6897176471191741598 7.6897176471191741598 z final -5.660628285835057838 5.660628285835057838 xy final 0.045615296411527797571 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6860801264628273444 5.6860801264628273444 y final -7.6897176471191741598 7.6897176471191741598 z final -5.660628285835057838 5.660628285835057838 xy final 0.045615296411527797571 xz final 0.90334696972159733708 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6860801264628273444 5.6860801264628273444 y final -7.6897176471191741598 7.6897176471191741598 z final -5.660628285835057838 5.660628285835057838 xy final 0.045615296411527797571 xz final 0.90334696972159733708 yz final -0.087480391227717141378 remap Changing box ... triclinic box = (-5.6860801 -7.6877967 -5.6592142) to (5.6860801 7.6877967 5.6592142) with tilt (0.045603901 0.9031213 -0.087458538) triclinic box = (-5.6860801 -7.6897176 -5.6592142) to (5.6860801 7.6897176 5.6592142) with tilt (0.045603901 0.9031213 -0.087458538) triclinic box = (-5.6860801 -7.6897176 -5.6606283) to (5.6860801 7.6897176 5.6606283) with tilt (0.045603901 0.9031213 -0.087458538) triclinic box = (-5.6860801 -7.6897176 -5.6606283) to (5.6860801 7.6897176 5.6606283) with tilt (0.045615296 0.9031213 -0.087458538) triclinic box = (-5.6860801 -7.6897176 -5.6606283) to (5.6860801 7.6897176 5.6606283) with tilt (0.045615296 0.90334697 -0.087458538) triclinic box = (-5.6860801 -7.6897176 -5.6606283) to (5.6860801 7.6897176 5.6606283) with tilt (0.045615296 0.90334697 -0.087480391) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28936957 grid = 15 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00026040196 estimated relative force accuracy = 7.8419276e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16038 5400 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.37 | 10.37 | 10.37 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 1267 0.033385504 -1.843792 -3364.6697 -4842.0831 -1166.5239 -260.86153 436.40338 576.28675 -42.518855 -3320.6708 -4778.7644 -1151.2696 -257.45032 430.69665 568.7508 Loop time of 4.91e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106660 ave 106660 max 106660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106660 Ave neighs/atom = 555.52083 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6875005811534240507 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6875005811534240507 5.6875005811534240507 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6875005811534240507 5.6875005811534240507 y final -7.6916386357894506176 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6875005811534240507 5.6875005811534240507 y final -7.6916386357894506176 7.6916386357894506176 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6875005811534240507 5.6875005811534240507 y final -7.6916386357894506176 7.6916386357894506176 z final -5.6620423823341416991 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6875005811534240507 5.6875005811534240507 y final -7.6916386357894506176 7.6916386357894506176 z final -5.6620423823341416991 5.6620423823341416991 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6875005811534240507 5.6875005811534240507 y final -7.6916386357894506176 7.6916386357894506176 z final -5.6620423823341416991 5.6620423823341416991 xy final 0.045626691689172438338 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6875005811534240507 5.6875005811534240507 y final -7.6916386357894506176 7.6916386357894506176 z final -5.6620423823341416991 5.6620423823341416991 xy final 0.045626691689172438338 xz final 0.90357263721340874696 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6875005811534240507 5.6875005811534240507 y final -7.6916386357894506176 7.6916386357894506176 z final -5.6620423823341416991 5.6620423823341416991 xy final 0.045626691689172438338 xz final 0.90357263721340874696 yz final -0.08750224493524341729 remap Changing box ... triclinic box = (-5.6875006 -7.6897176 -5.6606283) to (5.6875006 7.6897176 5.6606283) with tilt (0.045615296 0.90334697 -0.087480391) triclinic box = (-5.6875006 -7.6916386 -5.6606283) to (5.6875006 7.6916386 5.6606283) with tilt (0.045615296 0.90334697 -0.087480391) triclinic box = (-5.6875006 -7.6916386 -5.6620424) to (5.6875006 7.6916386 5.6620424) with tilt (0.045615296 0.90334697 -0.087480391) triclinic box = (-5.6875006 -7.6916386 -5.6620424) to (5.6875006 7.6916386 5.6620424) with tilt (0.045626692 0.90334697 -0.087480391) triclinic box = (-5.6875006 -7.6916386 -5.6620424) to (5.6875006 7.6916386 5.6620424) with tilt (0.045626692 0.90357264 -0.087480391) triclinic box = (-5.6875006 -7.6916386 -5.6620424) to (5.6875006 7.6916386 5.6620424) with tilt (0.045626692 0.90357264 -0.087502245) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29087031 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022912376 estimated relative force accuracy = 6.8999941e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1267 0.044395791 -1.8437737 -4273.1889 -5759.8235 -1848.9061 -262.51289 360.8568 580.04982 -42.518432 -4217.3095 -5684.5038 -1824.7285 -259.08008 356.13797 572.46466 Loop time of 4.31e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106588 ave 106588 max 106588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106588 Ave neighs/atom = 555.14583 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6889210358440225335 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6889210358440225335 5.6889210358440225335 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6889210358440225335 5.6889210358440225335 y final -7.6935596244597279636 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6889210358440225335 5.6889210358440225335 y final -7.6935596244597279636 7.6935596244597279636 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6889210358440225335 5.6889210358440225335 y final -7.6935596244597279636 7.6935596244597279636 z final -5.6634564788332264484 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6889210358440225335 5.6889210358440225335 y final -7.6935596244597279636 7.6935596244597279636 z final -5.6634564788332264484 5.6634564788332264484 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6889210358440225335 5.6889210358440225335 y final -7.6935596244597279636 7.6935596244597279636 z final -5.6634564788332264484 5.6634564788332264484 xy final 0.045638086966817086043 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6889210358440225335 5.6889210358440225335 y final -7.6935596244597279636 7.6935596244597279636 z final -5.6634564788332264484 5.6634564788332264484 xy final 0.045638086966817086043 xz final 0.90379830470522037889 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6889210358440225335 5.6889210358440225335 y final -7.6935596244597279636 7.6935596244597279636 z final -5.6634564788332264484 5.6634564788332264484 xy final 0.045638086966817086043 xz final 0.90379830470522037889 yz final -0.087524098642769707079 remap Changing box ... triclinic box = (-5.688921 -7.6916386 -5.6620424) to (5.688921 7.6916386 5.6620424) with tilt (0.045626692 0.90357264 -0.087502245) triclinic box = (-5.688921 -7.6935596 -5.6620424) to (5.688921 7.6935596 5.6620424) with tilt (0.045626692 0.90357264 -0.087502245) triclinic box = (-5.688921 -7.6935596 -5.6634565) to (5.688921 7.6935596 5.6634565) with tilt (0.045626692 0.90357264 -0.087502245) triclinic box = (-5.688921 -7.6935596 -5.6634565) to (5.688921 7.6935596 5.6634565) with tilt (0.045638087 0.90357264 -0.087502245) triclinic box = (-5.688921 -7.6935596 -5.6634565) to (5.688921 7.6935596 5.6634565) with tilt (0.045638087 0.9037983 -0.087502245) triclinic box = (-5.688921 -7.6935596 -5.6634565) to (5.688921 7.6935596 5.6634565) with tilt (0.045638087 0.9037983 -0.087524099) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29085773 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022928204 estimated relative force accuracy = 6.9047606e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1267 0.055407985 -1.8437522 -5178.9733 -6675.4334 -2529.5091 -264.23863 285.78008 584.38869 -42.517936 -5111.2492 -6588.1406 -2496.4314 -260.78325 282.04301 576.7468 Loop time of 5.01e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106544 ave 106544 max 106544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106544 Ave neighs/atom = 554.91667 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.690341490534620128 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.690341490534620128 5.690341490534620128 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.690341490534620128 5.690341490534620128 y final -7.6954806131300061978 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.690341490534620128 5.690341490534620128 y final -7.6954806131300061978 7.6954806131300061978 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.690341490534620128 5.690341490534620128 y final -7.6954806131300061978 7.6954806131300061978 z final -5.6648705753323111978 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.690341490534620128 5.690341490534620128 y final -7.6954806131300061978 7.6954806131300061978 z final -5.6648705753323111978 5.6648705753323111978 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.690341490534620128 5.690341490534620128 y final -7.6954806131300061978 7.6954806131300061978 z final -5.6648705753323111978 5.6648705753323111978 xy final 0.045649482244461740688 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.690341490534620128 5.690341490534620128 y final -7.6954806131300061978 7.6954806131300061978 z final -5.6648705753323111978 5.6648705753323111978 xy final 0.045649482244461740688 xz final 0.90402397219703201081 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.690341490534620128 5.690341490534620128 y final -7.6954806131300061978 7.6954806131300061978 z final -5.6648705753323111978 5.6648705753323111978 xy final 0.045649482244461740688 xz final 0.90402397219703201081 yz final -0.087545952350295996869 remap Changing box ... triclinic box = (-5.6903415 -7.6935596 -5.6634565) to (5.6903415 7.6935596 5.6634565) with tilt (0.045638087 0.9037983 -0.087524099) triclinic box = (-5.6903415 -7.6954806 -5.6634565) to (5.6903415 7.6954806 5.6634565) with tilt (0.045638087 0.9037983 -0.087524099) triclinic box = (-5.6903415 -7.6954806 -5.6648706) to (5.6903415 7.6954806 5.6648706) with tilt (0.045638087 0.9037983 -0.087524099) triclinic box = (-5.6903415 -7.6954806 -5.6648706) to (5.6903415 7.6954806 5.6648706) with tilt (0.045649482 0.9037983 -0.087524099) triclinic box = (-5.6903415 -7.6954806 -5.6648706) to (5.6903415 7.6954806 5.6648706) with tilt (0.045649482 0.90402397 -0.087524099) triclinic box = (-5.6903415 -7.6954806 -5.6648706) to (5.6903415 7.6954806 5.6648706) with tilt (0.045649482 0.90402397 -0.087545952) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29084515 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022944042 estimated relative force accuracy = 6.90953e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1267 0.066421483 -1.8437222 -6079.5831 -7588.1476 -3207.2517 -265.93977 211.75627 588.32064 -42.517245 -6000.082 -7488.9194 -3165.3113 -262.46215 208.98719 580.62733 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106436 ave 106436 max 106436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106436 Ave neighs/atom = 554.35417 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6917619452252177226 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6917619452252177226 5.6917619452252177226 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6917619452252177226 5.6917619452252177226 y final -7.6974016018002817674 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6917619452252177226 5.6917619452252177226 y final -7.6974016018002817674 7.6974016018002817674 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6917619452252177226 5.6917619452252177226 y final -7.6974016018002817674 7.6974016018002817674 z final -5.6662846718313950589 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6917619452252177226 5.6917619452252177226 y final -7.6974016018002817674 7.6974016018002817674 z final -5.6662846718313950589 5.6662846718313950589 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6917619452252177226 5.6917619452252177226 y final -7.6974016018002817674 7.6974016018002817674 z final -5.6662846718313950589 5.6662846718313950589 xy final 0.045660877522106381454 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6917619452252177226 5.6917619452252177226 y final -7.6974016018002817674 7.6974016018002817674 z final -5.6662846718313950589 5.6662846718313950589 xy final 0.045660877522106381454 xz final 0.90424963968884342069 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6917619452252177226 5.6917619452252177226 y final -7.6974016018002817674 7.6974016018002817674 z final -5.6662846718313950589 5.6662846718313950589 xy final 0.045660877522106381454 xz final 0.90424963968884342069 yz final -0.087567806057822272781 remap Changing box ... triclinic box = (-5.6917619 -7.6954806 -5.6648706) to (5.6917619 7.6954806 5.6648706) with tilt (0.045649482 0.90402397 -0.087545952) triclinic box = (-5.6917619 -7.6974016 -5.6648706) to (5.6917619 7.6974016 5.6648706) with tilt (0.045649482 0.90402397 -0.087545952) triclinic box = (-5.6917619 -7.6974016 -5.6662847) to (5.6917619 7.6974016 5.6662847) with tilt (0.045649482 0.90402397 -0.087545952) triclinic box = (-5.6917619 -7.6974016 -5.6662847) to (5.6917619 7.6974016 5.6662847) with tilt (0.045660878 0.90402397 -0.087545952) triclinic box = (-5.6917619 -7.6974016 -5.6662847) to (5.6917619 7.6974016 5.6662847) with tilt (0.045660878 0.90424964 -0.087545952) triclinic box = (-5.6917619 -7.6974016 -5.6662847) to (5.6917619 7.6974016 5.6662847) with tilt (0.045660878 0.90424964 -0.087567806) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29083257 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022959888 estimated relative force accuracy = 6.914302e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1267 0.077436718 -1.8436919 -6980.2257 -8499.353 -3882.8826 -267.51043 136.26155 592.61288 -42.516546 -6888.9472 -8388.2093 -3832.1072 -264.01227 134.47969 584.86344 Loop time of 4.81e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106332 ave 106332 max 106332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106332 Ave neighs/atom = 553.8125 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6931823999158153171 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6931823999158153171 5.6931823999158153171 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6931823999158153171 5.6931823999158153171 y final -7.6993225904705600016 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6931823999158153171 5.6931823999158153171 y final -7.6993225904705600016 7.6993225904705600016 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6931823999158153171 5.6931823999158153171 y final -7.6993225904705600016 7.6993225904705600016 z final -5.6676987683304798082 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6931823999158153171 5.6931823999158153171 y final -7.6993225904705600016 7.6993225904705600016 z final -5.6676987683304798082 5.6676987683304798082 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6931823999158153171 5.6931823999158153171 y final -7.6993225904705600016 7.6993225904705600016 z final -5.6676987683304798082 5.6676987683304798082 xy final 0.045672272799751036099 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6931823999158153171 5.6931823999158153171 y final -7.6993225904705600016 7.6993225904705600016 z final -5.6676987683304798082 5.6676987683304798082 xy final 0.045672272799751036099 xz final 0.9044753071806549416 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6931823999158153171 5.6931823999158153171 y final -7.6993225904705600016 7.6993225904705600016 z final -5.6676987683304798082 5.6676987683304798082 xy final 0.045672272799751036099 xz final 0.9044753071806549416 yz final -0.08758965976534856257 remap Changing box ... triclinic box = (-5.6931824 -7.6974016 -5.6662847) to (5.6931824 7.6974016 5.6662847) with tilt (0.045660878 0.90424964 -0.087567806) triclinic box = (-5.6931824 -7.6993226 -5.6662847) to (5.6931824 7.6993226 5.6662847) with tilt (0.045660878 0.90424964 -0.087567806) triclinic box = (-5.6931824 -7.6993226 -5.6676988) to (5.6931824 7.6993226 5.6676988) with tilt (0.045660878 0.90424964 -0.087567806) triclinic box = (-5.6931824 -7.6993226 -5.6676988) to (5.6931824 7.6993226 5.6676988) with tilt (0.045672273 0.90424964 -0.087567806) triclinic box = (-5.6931824 -7.6993226 -5.6676988) to (5.6931824 7.6993226 5.6676988) with tilt (0.045672273 0.90447531 -0.087567806) triclinic box = (-5.6931824 -7.6993226 -5.6676988) to (5.6931824 7.6993226 5.6676988) with tilt (0.045672273 0.90447531 -0.08758966) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29082 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022975743 estimated relative force accuracy = 6.9190768e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1267 0.088452354 -1.8436572 -7878.5884 -9407.0349 -4557.1548 -269.38227 61.296921 596.54351 -42.515745 -7775.5622 -9284.0217 -4497.5621 -265.85963 60.495357 588.74267 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106268 ave 106268 max 106268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106268 Ave neighs/atom = 553.47917 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6946028546064137998 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6946028546064137998 5.6946028546064137998 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6946028546064137998 5.6946028546064137998 y final -7.7012435791408373476 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6946028546064137998 5.6946028546064137998 y final -7.7012435791408373476 7.7012435791408373476 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6946028546064137998 5.6946028546064137998 y final -7.7012435791408373476 7.7012435791408373476 z final -5.6691128648295654457 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6946028546064137998 5.6946028546064137998 y final -7.7012435791408373476 7.7012435791408373476 z final -5.6691128648295654457 5.6691128648295654457 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6946028546064137998 5.6946028546064137998 y final -7.7012435791408373476 7.7012435791408373476 z final -5.6691128648295654457 5.6691128648295654457 xy final 0.045683668077395690743 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6946028546064137998 5.6946028546064137998 y final -7.7012435791408373476 7.7012435791408373476 z final -5.6691128648295654457 5.6691128648295654457 xy final 0.045683668077395690743 xz final 0.90470097467246657352 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6946028546064137998 5.6946028546064137998 y final -7.7012435791408373476 7.7012435791408373476 z final -5.6691128648295654457 5.6691128648295654457 xy final 0.045683668077395690743 xz final 0.90470097467246657352 yz final -0.08761151347287485236 remap Changing box ... triclinic box = (-5.6946029 -7.6993226 -5.6676988) to (5.6946029 7.6993226 5.6676988) with tilt (0.045672273 0.90447531 -0.08758966) triclinic box = (-5.6946029 -7.7012436 -5.6676988) to (5.6946029 7.7012436 5.6676988) with tilt (0.045672273 0.90447531 -0.08758966) triclinic box = (-5.6946029 -7.7012436 -5.6691129) to (5.6946029 7.7012436 5.6691129) with tilt (0.045672273 0.90447531 -0.08758966) triclinic box = (-5.6946029 -7.7012436 -5.6691129) to (5.6946029 7.7012436 5.6691129) with tilt (0.045683668 0.90447531 -0.08758966) triclinic box = (-5.6946029 -7.7012436 -5.6691129) to (5.6946029 7.7012436 5.6691129) with tilt (0.045683668 0.90470097 -0.08758966) triclinic box = (-5.6946029 -7.7012436 -5.6691129) to (5.6946029 7.7012436 5.6691129) with tilt (0.045683668 0.90470097 -0.087611513) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29080742 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022991607 estimated relative force accuracy = 6.9238543e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1267 0.099469691 -1.8436192 -8774.7557 -10313.773 -5229.6103 -271.20254 -13.531646 600.99102 -42.51487 -8660.0106 -10178.902 -5161.224 -267.65609 -13.354696 593.13202 Loop time of 4.6e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106216 ave 106216 max 106216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106216 Ave neighs/atom = 553.20833 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6960233092970113944 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6960233092970113944 5.6960233092970113944 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6960233092970113944 5.6960233092970113944 y final -7.7031645678111138054 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6960233092970113944 5.6960233092970113944 y final -7.7031645678111138054 7.7031645678111138054 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6960233092970113944 5.6960233092970113944 y final -7.7031645678111138054 7.7031645678111138054 z final -5.6705269613286484187 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6960233092970113944 5.6960233092970113944 y final -7.7031645678111138054 7.7031645678111138054 z final -5.6705269613286484187 5.6705269613286484187 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6960233092970113944 5.6960233092970113944 y final -7.7031645678111138054 7.7031645678111138054 z final -5.6705269613286484187 5.6705269613286484187 xy final 0.04569506335504033151 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6960233092970113944 5.6960233092970113944 y final -7.7031645678111138054 7.7031645678111138054 z final -5.6705269613286484187 5.6705269613286484187 xy final 0.04569506335504033151 xz final 0.9049266421642779834 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6960233092970113944 5.6960233092970113944 y final -7.7031645678111138054 7.7031645678111138054 z final -5.6705269613286484187 5.6705269613286484187 xy final 0.04569506335504033151 xz final 0.9049266421642779834 yz final -0.087633367180401128271 remap Changing box ... triclinic box = (-5.6960233 -7.7012436 -5.6691129) to (5.6960233 7.7012436 5.6691129) with tilt (0.045683668 0.90470097 -0.087611513) triclinic box = (-5.6960233 -7.7031646 -5.6691129) to (5.6960233 7.7031646 5.6691129) with tilt (0.045683668 0.90470097 -0.087611513) triclinic box = (-5.6960233 -7.7031646 -5.670527) to (5.6960233 7.7031646 5.670527) with tilt (0.045683668 0.90470097 -0.087611513) triclinic box = (-5.6960233 -7.7031646 -5.670527) to (5.6960233 7.7031646 5.670527) with tilt (0.045695063 0.90470097 -0.087611513) triclinic box = (-5.6960233 -7.7031646 -5.670527) to (5.6960233 7.7031646 5.670527) with tilt (0.045695063 0.90492664 -0.087611513) triclinic box = (-5.6960233 -7.7031646 -5.670527) to (5.6960233 7.7031646 5.670527) with tilt (0.045695063 0.90492664 -0.087633367) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29079485 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023007481 estimated relative force accuracy = 6.9286345e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1267 0.11048789 -1.8435775 -9668.375 -11218.421 -5899.4496 -273.0541 -88.550154 605.33288 -42.513908 -9541.9443 -11071.721 -5822.3041 -269.48345 -87.392207 597.4171 Loop time of 4.71e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106104 ave 106104 max 106104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106104 Ave neighs/atom = 552.625 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6974437639876089889 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6974437639876089889 5.6974437639876089889 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6974437639876089889 5.6974437639876089889 y final -7.7050855564813911514 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6974437639876089889 5.6974437639876089889 y final -7.7050855564813911514 7.7050855564813911514 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6974437639876089889 5.6974437639876089889 y final -7.7050855564813911514 7.7050855564813911514 z final -5.671941057827733168 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6974437639876089889 5.6974437639876089889 y final -7.7050855564813911514 7.7050855564813911514 z final -5.671941057827733168 5.671941057827733168 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6974437639876089889 5.6974437639876089889 y final -7.7050855564813911514 7.7050855564813911514 z final -5.671941057827733168 5.671941057827733168 xy final 0.045706458632684979215 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6974437639876089889 5.6974437639876089889 y final -7.7050855564813911514 7.7050855564813911514 z final -5.671941057827733168 5.671941057827733168 xy final 0.045706458632684979215 xz final 0.90515230965608961533 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6974437639876089889 5.6974437639876089889 y final -7.7050855564813911514 7.7050855564813911514 z final -5.671941057827733168 5.671941057827733168 xy final 0.045706458632684979215 xz final 0.90515230965608961533 yz final -0.087655220887927418061 remap Changing box ... triclinic box = (-5.6974438 -7.7031646 -5.670527) to (5.6974438 7.7031646 5.670527) with tilt (0.045695063 0.90492664 -0.087633367) triclinic box = (-5.6974438 -7.7050856 -5.670527) to (5.6974438 7.7050856 5.670527) with tilt (0.045695063 0.90492664 -0.087633367) triclinic box = (-5.6974438 -7.7050856 -5.6719411) to (5.6974438 7.7050856 5.6719411) with tilt (0.045695063 0.90492664 -0.087633367) triclinic box = (-5.6974438 -7.7050856 -5.6719411) to (5.6974438 7.7050856 5.6719411) with tilt (0.045706459 0.90492664 -0.087633367) triclinic box = (-5.6974438 -7.7050856 -5.6719411) to (5.6974438 7.7050856 5.6719411) with tilt (0.045706459 0.90515231 -0.087633367) triclinic box = (-5.6974438 -7.7050856 -5.6719411) to (5.6974438 7.7050856 5.6719411) with tilt (0.045706459 0.90515231 -0.087655221) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29078227 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023023363 estimated relative force accuracy = 6.9334175e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1267 0.12150629 -1.8435315 -10559.6 -12120.736 -6567.1015 -274.77041 -163.38651 609.86165 -42.512848 -10421.515 -11962.237 -6481.2253 -271.17731 -161.24995 601.88665 Loop time of 4.71e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105968 ave 105968 max 105968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105968 Ave neighs/atom = 551.91667 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6988642186782065835 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6988642186782065835 5.6988642186782065835 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6988642186782065835 5.6988642186782065835 y final -7.7070065451516676092 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6988642186782065835 5.6988642186782065835 y final -7.7070065451516676092 7.7070065451516676092 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6988642186782065835 5.6988642186782065835 y final -7.7070065451516676092 7.7070065451516676092 z final -5.6733551543268170292 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6988642186782065835 5.6988642186782065835 y final -7.7070065451516676092 7.7070065451516676092 z final -5.6733551543268170292 5.6733551543268170292 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6988642186782065835 5.6988642186782065835 y final -7.7070065451516676092 7.7070065451516676092 z final -5.6733551543268170292 5.6733551543268170292 xy final 0.045717853910329626921 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6988642186782065835 5.6988642186782065835 y final -7.7070065451516676092 7.7070065451516676092 z final -5.6733551543268170292 5.6733551543268170292 xy final 0.045717853910329626921 xz final 0.90537797714790102521 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6988642186782065835 5.6988642186782065835 y final -7.7070065451516676092 7.7070065451516676092 z final -5.6733551543268170292 5.6733551543268170292 xy final 0.045717853910329626921 xz final 0.90537797714790102521 yz final -0.087677074595453693973 remap Changing box ... triclinic box = (-5.6988642 -7.7050856 -5.6719411) to (5.6988642 7.7050856 5.6719411) with tilt (0.045706459 0.90515231 -0.087655221) triclinic box = (-5.6988642 -7.7070065 -5.6719411) to (5.6988642 7.7070065 5.6719411) with tilt (0.045706459 0.90515231 -0.087655221) triclinic box = (-5.6988642 -7.7070065 -5.6733552) to (5.6988642 7.7070065 5.6733552) with tilt (0.045706459 0.90515231 -0.087655221) triclinic box = (-5.6988642 -7.7070065 -5.6733552) to (5.6988642 7.7070065 5.6733552) with tilt (0.045717854 0.90515231 -0.087655221) triclinic box = (-5.6988642 -7.7070065 -5.6733552) to (5.6988642 7.7070065 5.6733552) with tilt (0.045717854 0.90537798 -0.087655221) triclinic box = (-5.6988642 -7.7070065 -5.6733552) to (5.6988642 7.7070065 5.6733552) with tilt (0.045717854 0.90537798 -0.087677075) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2907697 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023039255 estimated relative force accuracy = 6.9382031e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1267 0.13252743 -1.843482 -11448.495 -13020.713 -7233.3569 -276.56876 -238.08763 614.10605 -42.511706 -11298.787 -12850.444 -7138.7682 -272.95214 -234.97422 606.07555 Loop time of 4.71e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105872 ave 105872 max 105872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105872 Ave neighs/atom = 551.41667 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.700284673368804178 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.700284673368804178 5.700284673368804178 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.700284673368804178 5.700284673368804178 y final -7.7089275338219449552 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.700284673368804178 5.700284673368804178 y final -7.7089275338219449552 7.7089275338219449552 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.700284673368804178 5.700284673368804178 y final -7.7089275338219449552 7.7089275338219449552 z final -5.6747692508259017785 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.700284673368804178 5.700284673368804178 y final -7.7089275338219449552 7.7089275338219449552 z final -5.6747692508259017785 5.6747692508259017785 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.700284673368804178 5.700284673368804178 y final -7.7089275338219449552 7.7089275338219449552 z final -5.6747692508259017785 5.6747692508259017785 xy final 0.045729249187974274626 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.700284673368804178 5.700284673368804178 y final -7.7089275338219449552 7.7089275338219449552 z final -5.6747692508259017785 5.6747692508259017785 xy final 0.045729249187974274626 xz final 0.90560364463971265714 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.700284673368804178 5.700284673368804178 y final -7.7089275338219449552 7.7089275338219449552 z final -5.6747692508259017785 5.6747692508259017785 xy final 0.045729249187974274626 xz final 0.90560364463971265714 yz final -0.087698928302979983762 remap Changing box ... triclinic box = (-5.7002847 -7.7070065 -5.6733552) to (5.7002847 7.7070065 5.6733552) with tilt (0.045717854 0.90537798 -0.087677075) triclinic box = (-5.7002847 -7.7089275 -5.6733552) to (5.7002847 7.7089275 5.6733552) with tilt (0.045717854 0.90537798 -0.087677075) triclinic box = (-5.7002847 -7.7089275 -5.6747693) to (5.7002847 7.7089275 5.6747693) with tilt (0.045717854 0.90537798 -0.087677075) triclinic box = (-5.7002847 -7.7089275 -5.6747693) to (5.7002847 7.7089275 5.6747693) with tilt (0.045729249 0.90537798 -0.087677075) triclinic box = (-5.7002847 -7.7089275 -5.6747693) to (5.7002847 7.7089275 5.6747693) with tilt (0.045729249 0.90560364 -0.087677075) triclinic box = (-5.7002847 -7.7089275 -5.6747693) to (5.7002847 7.7089275 5.6747693) with tilt (0.045729249 0.90560364 -0.087698928) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28924076 grid = 15 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00026223733 estimated relative force accuracy = 7.8971993e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16038 5400 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.37 | 10.37 | 10.37 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 1267 0.14354916 -1.8434288 -12334.781 -13918.115 -7897.5115 -278.34678 -312.50659 618.52366 -42.510477 -12173.482 -13736.112 -7794.2379 -274.70692 -308.42002 610.43539 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105744 ave 105744 max 105744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105744 Ave neighs/atom = 550.75 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7017051280594026608 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7017051280594026608 5.7017051280594026608 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7017051280594026608 5.7017051280594026608 y final -7.7108485224922223011 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7017051280594026608 5.7017051280594026608 y final -7.7108485224922223011 7.7108485224922223011 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7017051280594026608 5.7017051280594026608 y final -7.7108485224922223011 7.7108485224922223011 z final -5.676183347324987416 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7017051280594026608 5.7017051280594026608 y final -7.7108485224922223011 7.7108485224922223011 z final -5.676183347324987416 5.676183347324987416 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7017051280594026608 5.7017051280594026608 y final -7.7108485224922223011 7.7108485224922223011 z final -5.676183347324987416 5.676183347324987416 xy final 0.045740644465618929271 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7017051280594026608 5.7017051280594026608 y final -7.7108485224922223011 7.7108485224922223011 z final -5.676183347324987416 5.676183347324987416 xy final 0.045740644465618929271 xz final 0.90582931213152428906 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7017051280594026608 5.7017051280594026608 y final -7.7108485224922223011 7.7108485224922223011 z final -5.676183347324987416 5.676183347324987416 xy final 0.045740644465618929271 xz final 0.90582931213152428906 yz final -0.087720782010506273552 remap Changing box ... triclinic box = (-5.7017051 -7.7089275 -5.6747693) to (5.7017051 7.7089275 5.6747693) with tilt (0.045729249 0.90560364 -0.087698928) triclinic box = (-5.7017051 -7.7108485 -5.6747693) to (5.7017051 7.7108485 5.6747693) with tilt (0.045729249 0.90560364 -0.087698928) triclinic box = (-5.7017051 -7.7108485 -5.6761833) to (5.7017051 7.7108485 5.6761833) with tilt (0.045729249 0.90560364 -0.087698928) triclinic box = (-5.7017051 -7.7108485 -5.6761833) to (5.7017051 7.7108485 5.6761833) with tilt (0.045740644 0.90560364 -0.087698928) triclinic box = (-5.7017051 -7.7108485 -5.6761833) to (5.7017051 7.7108485 5.6761833) with tilt (0.045740644 0.90582931 -0.087698928) triclinic box = (-5.7017051 -7.7108485 -5.6761833) to (5.7017051 7.7108485 5.6761833) with tilt (0.045740644 0.90582931 -0.087720782) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29074456 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023071065 estimated relative force accuracy = 6.9477827e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1267 0.15457334 -1.8433706 -13219.303 -14813.629 -8559.3146 -280.04245 -387.10145 622.83019 -42.509137 -13046.438 -14619.915 -8447.3867 -276.38041 -382.03942 614.68561 Loop time of 4.71e-07 on 1 procs for 0 steps with 192 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 | | 4.71e-07 | | |100.00 Nlocal: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105656 ave 105656 max 105656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105656 Ave neighs/atom = 550.29167 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7031255827499993671 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7031255827499993671 5.7031255827499993671 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7031255827499993671 5.7031255827499993671 y final -7.7127695111624987589 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7031255827499993671 5.7031255827499993671 y final -7.7127695111624987589 7.7127695111624987589 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7031255827499993671 5.7031255827499993671 y final -7.7127695111624987589 7.7127695111624987589 z final -5.677597443824070389 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7031255827499993671 5.7031255827499993671 y final -7.7127695111624987589 7.7127695111624987589 z final -5.677597443824070389 5.677597443824070389 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7031255827499993671 5.7031255827499993671 y final -7.7127695111624987589 7.7127695111624987589 z final -5.677597443824070389 5.677597443824070389 xy final 0.045752039743263570037 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7031255827499993671 5.7031255827499993671 y final -7.7127695111624987589 7.7127695111624987589 z final -5.677597443824070389 5.677597443824070389 xy final 0.045752039743263570037 xz final 0.90605497962333569895 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7031255827499993671 5.7031255827499993671 y final -7.7127695111624987589 7.7127695111624987589 z final -5.677597443824070389 5.677597443824070389 xy final 0.045752039743263570037 xz final 0.90605497962333569895 yz final -0.087742635718032549463 remap Changing box ... triclinic box = (-5.7031256 -7.7108485 -5.6761833) to (5.7031256 7.7108485 5.6761833) with tilt (0.045740644 0.90582931 -0.087720782) triclinic box = (-5.7031256 -7.7127695 -5.6761833) to (5.7031256 7.7127695 5.6761833) with tilt (0.045740644 0.90582931 -0.087720782) triclinic box = (-5.7031256 -7.7127695 -5.6775974) to (5.7031256 7.7127695 5.6775974) with tilt (0.045740644 0.90582931 -0.087720782) triclinic box = (-5.7031256 -7.7127695 -5.6775974) to (5.7031256 7.7127695 5.6775974) with tilt (0.04575204 0.90582931 -0.087720782) triclinic box = (-5.7031256 -7.7127695 -5.6775974) to (5.7031256 7.7127695 5.6775974) with tilt (0.04575204 0.90605498 -0.087720782) triclinic box = (-5.7031256 -7.7127695 -5.6775974) to (5.7031256 7.7127695 5.6775974) with tilt (0.04575204 0.90605498 -0.087742636) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29073199 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023086984 estimated relative force accuracy = 6.9525766e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1267 0.16559784 -1.8433083 -14100.701 -15706.336 -9219.3838 -281.43073 -461.4524 627.10963 -42.5077 -13916.31 -15500.949 -9098.8244 -277.75053 -455.41811 618.90908 Loop time of 4.51e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105616 ave 105616 max 105616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105616 Ave neighs/atom = 550.08333 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7045460374405978499 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7045460374405978499 5.7045460374405978499 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7045460374405978499 5.7045460374405978499 y final -7.7146904998327761049 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7045460374405978499 5.7045460374405978499 y final -7.7146904998327761049 7.7146904998327761049 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7045460374405978499 5.7045460374405978499 y final -7.7146904998327761049 7.7146904998327761049 z final -5.6790115403231560265 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7045460374405978499 5.7045460374405978499 y final -7.7146904998327761049 7.7146904998327761049 z final -5.6790115403231560265 5.6790115403231560265 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7045460374405978499 5.7045460374405978499 y final -7.7146904998327761049 7.7146904998327761049 z final -5.6790115403231560265 5.6790115403231560265 xy final 0.045763435020908224682 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7045460374405978499 5.7045460374405978499 y final -7.7146904998327761049 7.7146904998327761049 z final -5.6790115403231560265 5.6790115403231560265 xy final 0.045763435020908224682 xz final 0.90628064711514733087 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7045460374405978499 5.7045460374405978499 y final -7.7146904998327761049 7.7146904998327761049 z final -5.6790115403231560265 5.6790115403231560265 xy final 0.045763435020908224682 xz final 0.90628064711514733087 yz final -0.087764489425558839253 remap Changing box ... triclinic box = (-5.704546 -7.7127695 -5.6775974) to (5.704546 7.7127695 5.6775974) with tilt (0.04575204 0.90605498 -0.087742636) triclinic box = (-5.704546 -7.7146905 -5.6775974) to (5.704546 7.7146905 5.6775974) with tilt (0.04575204 0.90605498 -0.087742636) triclinic box = (-5.704546 -7.7146905 -5.6790115) to (5.704546 7.7146905 5.6790115) with tilt (0.04575204 0.90605498 -0.087742636) triclinic box = (-5.704546 -7.7146905 -5.6790115) to (5.704546 7.7146905 5.6790115) with tilt (0.045763435 0.90605498 -0.087742636) triclinic box = (-5.704546 -7.7146905 -5.6790115) to (5.704546 7.7146905 5.6790115) with tilt (0.045763435 0.90628065 -0.087742636) triclinic box = (-5.704546 -7.7146905 -5.6790115) to (5.704546 7.7146905 5.6790115) with tilt (0.045763435 0.90628065 -0.087764489) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29071942 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023102911 estimated relative force accuracy = 6.9573732e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1267 0.17662369 -1.843243 -14980.171 -16597.511 -9877.6541 -283.21454 -535.84598 631.30706 -42.506193 -14784.279 -16380.47 -9748.4866 -279.51102 -528.83887 623.05162 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105544 ave 105544 max 105544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105544 Ave neighs/atom = 549.70833 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7059664921311963326 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7059664921311963326 5.7059664921311963326 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7059664921311963326 5.7059664921311963326 y final -7.7166114885030543391 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7059664921311963326 5.7059664921311963326 y final -7.7166114885030543391 7.7166114885030543391 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7059664921311963326 5.7059664921311963326 y final -7.7166114885030543391 7.7166114885030543391 z final -5.6804256368222407758 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7059664921311963326 5.7059664921311963326 y final -7.7166114885030543391 7.7166114885030543391 z final -5.6804256368222407758 5.6804256368222407758 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7059664921311963326 5.7059664921311963326 y final -7.7166114885030543391 7.7166114885030543391 z final -5.6804256368222407758 5.6804256368222407758 xy final 0.045774830298552872387 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7059664921311963326 5.7059664921311963326 y final -7.7166114885030543391 7.7166114885030543391 z final -5.6804256368222407758 5.6804256368222407758 xy final 0.045774830298552872387 xz final 0.9065063146069589628 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7059664921311963326 5.7059664921311963326 y final -7.7166114885030543391 7.7166114885030543391 z final -5.6804256368222407758 5.6804256368222407758 xy final 0.045774830298552872387 xz final 0.9065063146069589628 yz final -0.087786343133085129042 remap Changing box ... triclinic box = (-5.7059665 -7.7146905 -5.6790115) to (5.7059665 7.7146905 5.6790115) with tilt (0.045763435 0.90628065 -0.087764489) triclinic box = (-5.7059665 -7.7166115 -5.6790115) to (5.7059665 7.7166115 5.6790115) with tilt (0.045763435 0.90628065 -0.087764489) triclinic box = (-5.7059665 -7.7166115 -5.6804256) to (5.7059665 7.7166115 5.6804256) with tilt (0.045763435 0.90628065 -0.087764489) triclinic box = (-5.7059665 -7.7166115 -5.6804256) to (5.7059665 7.7166115 5.6804256) with tilt (0.04577483 0.90628065 -0.087764489) triclinic box = (-5.7059665 -7.7166115 -5.6804256) to (5.7059665 7.7166115 5.6804256) with tilt (0.04577483 0.90650631 -0.087764489) triclinic box = (-5.7059665 -7.7166115 -5.6804256) to (5.7059665 7.7166115 5.6804256) with tilt (0.04577483 0.90650631 -0.087786343) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29070686 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023118848 estimated relative force accuracy = 6.9621725e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1267 0.18765153 -1.8431723 -15857.409 -17485.349 -10533.593 -284.9263 -610.21775 636.0178 -42.504564 -15650.046 -17256.697 -10395.848 -281.2004 -602.2381 627.70077 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105488 ave 105488 max 105488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105488 Ave neighs/atom = 549.41667 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.707386946821793039 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.707386946821793039 5.707386946821793039 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.707386946821793039 5.707386946821793039 y final -7.7185324771733299087 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.707386946821793039 5.707386946821793039 y final -7.7185324771733299087 7.7185324771733299087 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.707386946821793039 5.707386946821793039 y final -7.7185324771733299087 7.7185324771733299087 z final -5.681839733321324637 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.707386946821793039 5.707386946821793039 y final -7.7185324771733299087 7.7185324771733299087 z final -5.681839733321324637 5.681839733321324637 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.707386946821793039 5.707386946821793039 y final -7.7185324771733299087 7.7185324771733299087 z final -5.681839733321324637 5.681839733321324637 xy final 0.045786225576197520093 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.707386946821793039 5.707386946821793039 y final -7.7185324771733299087 7.7185324771733299087 z final -5.681839733321324637 5.681839733321324637 xy final 0.045786225576197520093 xz final 0.90673198209877037268 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.707386946821793039 5.707386946821793039 y final -7.7185324771733299087 7.7185324771733299087 z final -5.681839733321324637 5.681839733321324637 xy final 0.045786225576197520093 xz final 0.90673198209877037268 yz final -0.087808196840611404954 remap Changing box ... triclinic box = (-5.7073869 -7.7166115 -5.6804256) to (5.7073869 7.7166115 5.6804256) with tilt (0.04577483 0.90650631 -0.087786343) triclinic box = (-5.7073869 -7.7185325 -5.6804256) to (5.7073869 7.7185325 5.6804256) with tilt (0.04577483 0.90650631 -0.087786343) triclinic box = (-5.7073869 -7.7185325 -5.6818397) to (5.7073869 7.7185325 5.6818397) with tilt (0.04577483 0.90650631 -0.087786343) triclinic box = (-5.7073869 -7.7185325 -5.6818397) to (5.7073869 7.7185325 5.6818397) with tilt (0.045786226 0.90650631 -0.087786343) triclinic box = (-5.7073869 -7.7185325 -5.6818397) to (5.7073869 7.7185325 5.6818397) with tilt (0.045786226 0.90673198 -0.087786343) triclinic box = (-5.7073869 -7.7185325 -5.6818397) to (5.7073869 7.7185325 5.6818397) with tilt (0.045786226 0.90673198 -0.087808197) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29069429 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023134794 estimated relative force accuracy = 6.9669746e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1267 0.19867979 -1.8430946 -16731.752 -18370.522 -11186.54 -286.84896 -684.90712 641.49271 -42.502772 -16512.956 -18130.296 -11040.256 -283.09791 -675.95077 633.10408 Loop time of 4.51e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105432 ave 105432 max 105432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105432 Ave neighs/atom = 549.125 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7088074015123915217 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7088074015123915217 5.7088074015123915217 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7088074015123915217 5.7088074015123915217 y final -7.7204534658436081429 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7088074015123915217 5.7088074015123915217 y final -7.7204534658436081429 7.7204534658436081429 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7088074015123915217 5.7088074015123915217 y final -7.7204534658436081429 7.7204534658436081429 z final -5.6832538298204093863 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7088074015123915217 5.7088074015123915217 y final -7.7204534658436081429 7.7204534658436081429 z final -5.6832538298204093863 5.6832538298204093863 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7088074015123915217 5.7088074015123915217 y final -7.7204534658436081429 7.7204534658436081429 z final -5.6832538298204093863 5.6832538298204093863 xy final 0.045797620853842167798 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7088074015123915217 5.7088074015123915217 y final -7.7204534658436081429 7.7204534658436081429 z final -5.6832538298204093863 5.6832538298204093863 xy final 0.045797620853842167798 xz final 0.90695764959058200461 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7088074015123915217 5.7088074015123915217 y final -7.7204534658436081429 7.7204534658436081429 z final -5.6832538298204093863 5.6832538298204093863 xy final 0.045797620853842167798 xz final 0.90695764959058200461 yz final -0.087830050548137694744 remap Changing box ... triclinic box = (-5.7088074 -7.7185325 -5.6818397) to (5.7088074 7.7185325 5.6818397) with tilt (0.045786226 0.90673198 -0.087808197) triclinic box = (-5.7088074 -7.7204535 -5.6818397) to (5.7088074 7.7204535 5.6818397) with tilt (0.045786226 0.90673198 -0.087808197) triclinic box = (-5.7088074 -7.7204535 -5.6832538) to (5.7088074 7.7204535 5.6832538) with tilt (0.045786226 0.90673198 -0.087808197) triclinic box = (-5.7088074 -7.7204535 -5.6832538) to (5.7088074 7.7204535 5.6832538) with tilt (0.045797621 0.90673198 -0.087808197) triclinic box = (-5.7088074 -7.7204535 -5.6832538) to (5.7088074 7.7204535 5.6832538) with tilt (0.045797621 0.90695765 -0.087808197) triclinic box = (-5.7088074 -7.7204535 -5.6832538) to (5.7088074 7.7204535 5.6832538) with tilt (0.045797621 0.90695765 -0.087830051) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28916354 grid = 15 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00026334341 estimated relative force accuracy = 7.9305085e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16038 5400 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.37 | 10.37 | 10.37 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 1267 0.20970936 -1.8430111 -17603.456 -19252.888 -11836.797 -289.32583 -759.49715 647.02905 -42.500845 -17373.261 -19001.123 -11682.01 -285.54239 -749.5654 638.56803 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105416 ave 105416 max 105416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105416 Ave neighs/atom = 549.04167 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7102278562029882281 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7102278562029882281 5.7102278562029882281 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7102278562029882281 5.7102278562029882281 y final -7.7223744545138837125 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7102278562029882281 5.7102278562029882281 y final -7.7223744545138837125 7.7223744545138837125 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7102278562029882281 5.7102278562029882281 y final -7.7223744545138837125 7.7223744545138837125 z final -5.6846679263194932474 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7102278562029882281 5.7102278562029882281 y final -7.7223744545138837125 7.7223744545138837125 z final -5.6846679263194932474 5.6846679263194932474 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7102278562029882281 5.7102278562029882281 y final -7.7223744545138837125 7.7223744545138837125 z final -5.6846679263194932474 5.6846679263194932474 xy final 0.045809016131486808565 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7102278562029882281 5.7102278562029882281 y final -7.7223744545138837125 7.7223744545138837125 z final -5.6846679263194932474 5.6846679263194932474 xy final 0.045809016131486808565 xz final 0.90718331708239341449 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7102278562029882281 5.7102278562029882281 y final -7.7223744545138837125 7.7223744545138837125 z final -5.6846679263194932474 5.6846679263194932474 xy final 0.045809016131486808565 xz final 0.90718331708239341449 yz final -0.087851904255663970655 remap Changing box ... triclinic box = (-5.7102279 -7.7204535 -5.6832538) to (5.7102279 7.7204535 5.6832538) with tilt (0.045797621 0.90695765 -0.087830051) triclinic box = (-5.7102279 -7.7223745 -5.6832538) to (5.7102279 7.7223745 5.6832538) with tilt (0.045797621 0.90695765 -0.087830051) triclinic box = (-5.7102279 -7.7223745 -5.6846679) to (5.7102279 7.7223745 5.6846679) with tilt (0.045797621 0.90695765 -0.087830051) triclinic box = (-5.7102279 -7.7223745 -5.6846679) to (5.7102279 7.7223745 5.6846679) with tilt (0.045809016 0.90695765 -0.087830051) triclinic box = (-5.7102279 -7.7223745 -5.6846679) to (5.7102279 7.7223745 5.6846679) with tilt (0.045809016 0.90718332 -0.087830051) triclinic box = (-5.7102279 -7.7223745 -5.6846679) to (5.7102279 7.7223745 5.6846679) with tilt (0.045809016 0.90718332 -0.087851904) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29066916 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023166713 estimated relative force accuracy = 6.9765869e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1267 0.22074042 -1.842927 -18473.623 -20134.525 -12485.402 -291.09877 -833.25404 651.72955 -42.498906 -18232.048 -19871.231 -12322.134 -287.29215 -822.35779 643.20705 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105328 ave 105328 max 105328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105328 Ave neighs/atom = 548.58333 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(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 239.99879791298954501 found at scale 0.99975000000000002753 at step number -1 change_box all x final $(v_argminscale*v_xlo_orig) $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.680398307700436078 $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.680398307700436078 5.680398307700436078 y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.680398307700436078 5.680398307700436078 y final -7.6820336924380665522 $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.680398307700436078 5.680398307700436078 y final -7.6820336924380665522 7.6820336924380665522 z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.680398307700436078 5.680398307700436078 y final -7.6820336924380665522 7.6820336924380665522 z final -5.654971899838720617 $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.680398307700436078 5.680398307700436078 y final -7.6820336924380665522 7.6820336924380665522 z final -5.654971899838720617 5.654971899838720617 xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.680398307700436078 5.680398307700436078 y final -7.6820336924380665522 7.6820336924380665522 z final -5.654971899838720617 5.654971899838720617 xy final 0.04556971530094919981 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.680398307700436078 5.680398307700436078 y final -7.6820336924380665522 7.6820336924380665522 z final -5.654971899838720617 5.654971899838720617 xy final 0.04556971530094919981 xz final 0.90244429975435114244 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.680398307700436078 5.680398307700436078 y final -7.6820336924380665522 7.6820336924380665522 z final -5.654971899838720617 5.654971899838720617 xy final 0.04556971530094919981 xz final 0.90244429975435114244 yz final -0.087392976397612009976 remap Changing box ... triclinic box = (-5.6803983 -7.7223745 -5.6846679) to (5.6803983 7.7223745 5.6846679) with tilt (0.045809016 0.90718332 -0.087851904) triclinic box = (-5.6803983 -7.6820337 -5.6846679) to (5.6803983 7.6820337 5.6846679) with tilt (0.045809016 0.90718332 -0.087851904) triclinic box = (-5.6803983 -7.6820337 -5.6549719) to (5.6803983 7.6820337 5.6549719) with tilt (0.045809016 0.90718332 -0.087851904) triclinic box = (-5.6803983 -7.6820337 -5.6549719) to (5.6803983 7.6820337 5.6549719) with tilt (0.045569715 0.90718332 -0.087851904) triclinic box = (-5.6803983 -7.6820337 -5.6549719) to (5.6803983 7.6820337 5.6549719) with tilt (0.045569715 0.9024443 -0.087851904) triclinic box = (-5.6803983 -7.6820337 -5.6549719) to (5.6803983 7.6820337 5.6549719) with tilt (0.045569715 0.9024443 -0.087392976) # 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) = 0.29093322 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022833372 estimated relative force accuracy = 6.876202e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1267 0 -1.8438222 291.88261 -1147.3229 1584.9767 -253.33989 737.64193 558.70077 -42.519551 288.06574 -1132.3197 1564.2504 -250.02703 727.99599 551.39479 1287 0 -1.8438343 0.49204755 0.34328744 1.6909527 0.063830889 -0.10692851 0.1046284 -42.519828 0.48561317 0.33879836 1.6688406 0.062996189 -0.10553023 0.1032602 Loop time of 0.144117 on 1 procs for 20 steps with 192 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 = -42.519550759478 -42.5198284662789 -42.5198284662789 Force two-norm initial, final = 63.974393 0.0091037832 Force max component initial, final = 44.990765 0.0050477135 Final line search alpha, max atom move = 0.0061107789 3.0845461e-05 Iterations, force evaluations = 20 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.075978 | 0.075978 | 0.075978 | 0.0 | 52.72 Bond | 0.00034194 | 0.00034194 | 0.00034194 | 0.0 | 0.24 Kspace | 0.023165 | 0.023165 | 0.023165 | 0.0 | 16.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00072838 | 0.00072838 | 0.00072838 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5633e-05 | 2.5633e-05 | 2.5633e-05 | 0.0 | 0.02 Other | | 0.04388 | | | 30.45 Nlocal: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106956 ave 106956 max 106956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106956 Ave neighs/atom = 557.0625 Ave special neighs/atom = 2.6666667 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) = 0.29092213 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022850541 estimated relative force accuracy = 6.8813725e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 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) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1287 0.042659689 -1.8438343 0.17170547 0.13788725 0.10768003 0.13931192 0.17826436 -0.027610875 -42.519828 0.16946012 0.13608413 0.10627192 0.13749017 0.17593325 -0.027249815 1339 0.0012495044 -1.8438444 40.708582 -1423.435 721.42385 -224.95481 629.39545 487.6977 -42.520062 40.176247 -1404.8211 711.98999 -222.01313 621.16501 481.32021 Loop time of 0.162307 on 1 procs for 52 steps with 192 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 = -42.5198284448202 -42.5200615398162 -42.5200619403524 Force two-norm initial, final = 9.7452453 0.22909547 Force max component initial, final = 0.98375582 0.028814256 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 52 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12346 | 0.12346 | 0.12346 | 0.0 | 76.07 Bond | 0.00049226 | 0.00049226 | 0.00049226 | 0.0 | 0.30 Kspace | 0.036855 | 0.036855 | 0.036855 | 0.0 | 22.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011745 | 0.0011745 | 0.0011745 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003247 | | | 0.20 Nlocal: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106840 ave 106840 max 106840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106840 Ave neighs/atom = 556.45833 Ave special neighs/atom = 2.6666667 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 -5.6802044946838936568 variable xhi_orig string $(xhi) variable xhi_orig string 5.6802044946838936568 variable ylo_orig string $(ylo) variable ylo_orig string -7.6770373866010341857 variable yhi_orig string $(yhi) variable yhi_orig string 7.6770373866010341857 variable zlo_orig string $(zlo) variable zlo_orig string -5.6610286933364042383 variable zhi_orig string $(zhi) variable zhi_orig string 5.6610286933364042383 variable xy_orig string $(xy) variable xy_orig string 0.040122324202378968627 variable xz_orig string $(xz) variable xz_orig string 0.91482001153084246958 variable yz_orig string $(yz) variable yz_orig string -0.078992594005480781805 variable minpress string 1e99 variable currscale equal 1+v_scalestep*(v_stepnum) variable stepnum loop -20 20 variable scalestep string 2.5e-4 label startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6518034722104744105 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6518034722104744105 5.6518034722104744105 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6518034722104744105 5.6518034722104744105 y final -7.638652199668029219 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6518034722104744105 5.6518034722104744105 y final -7.638652199668029219 7.638652199668029219 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6518034722104744105 5.6518034722104744105 y final -7.638652199668029219 7.638652199668029219 z final -5.632723549869722568 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6518034722104744105 5.6518034722104744105 y final -7.638652199668029219 7.638652199668029219 z final -5.632723549869722568 5.632723549869722568 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6518034722104744105 5.6518034722104744105 y final -7.638652199668029219 7.638652199668029219 z final -5.632723549869722568 5.632723549869722568 xy final 0.039921712581367070627 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6518034722104744105 5.6518034722104744105 y final -7.638652199668029219 7.638652199668029219 z final -5.632723549869722568 5.632723549869722568 xy final 0.039921712581367070627 xz final 0.91024591147318822948 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6518034722104744105 5.6518034722104744105 y final -7.638652199668029219 7.638652199668029219 z final -5.632723549869722568 5.632723549869722568 xy final 0.039921712581367070627 xz final 0.91024591147318822948 yz final -0.078597631035453377479 remap Changing box ... triclinic box = (-5.6518035 -7.6770374 -5.6610287) to (5.6518035 7.6770374 5.6610287) with tilt (0.040122324 0.91482001 -0.078992594) triclinic box = (-5.6518035 -7.6386522 -5.6610287) to (5.6518035 7.6386522 5.6610287) with tilt (0.040122324 0.91482001 -0.078992594) triclinic box = (-5.6518035 -7.6386522 -5.6327235) to (5.6518035 7.6386522 5.6327235) with tilt (0.040122324 0.91482001 -0.078992594) triclinic box = (-5.6518035 -7.6386522 -5.6327235) to (5.6518035 7.6386522 5.6327235) with tilt (0.039921713 0.91482001 -0.078992594) triclinic box = (-5.6518035 -7.6386522 -5.6327235) to (5.6518035 7.6386522 5.6327235) with tilt (0.039921713 0.91024591 -0.078992594) triclinic box = (-5.6518035 -7.6386522 -5.6327235) to (5.6518035 7.6386522 5.6327235) with tilt (0.039921713 0.91024591 -0.078597631) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.291174 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022536631 estimated relative force accuracy = 6.7868394e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1339 0.21908344 -1.8430699 18925.456 17607.213 14954.392 -193.65614 2169.76 409.33944 -42.502202 18677.973 17376.969 14758.838 -191.12375 2141.3866 403.98662 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6268 ave 6268 max 6268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108592 ave 108592 max 108592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108592 Ave neighs/atom = 565.58333 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 16937.926373637099459 variable argminscale string $(v_currscale) variable argminscale string 0.99499999999999999556 variable argminstep string $(v_stepnum) variable argminstep string -20 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6532235233341445735 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6532235233341445735 5.6532235233341445735 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6532235233341445735 5.6532235233341445735 y final -7.6405714590146791565 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6532235233341445735 5.6532235233341445735 y final -7.6405714590146791565 7.6405714590146791565 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6532235233341445735 5.6532235233341445735 y final -7.6405714590146791565 7.6405714590146791565 z final -5.6341388070430564738 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6532235233341445735 5.6532235233341445735 y final -7.6405714590146791565 7.6405714590146791565 z final -5.6341388070430564738 5.6341388070430564738 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6532235233341445735 5.6532235233341445735 y final -7.6405714590146791565 7.6405714590146791565 z final -5.6341388070430564738 5.6341388070430564738 xy final 0.039931743162417668302 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6532235233341445735 5.6532235233341445735 y final -7.6405714590146791565 7.6405714590146791565 z final -5.6341388070430564738 5.6341388070430564738 xy final 0.039931743162417668302 xz final 0.91047461647607097479 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6532235233341445735 5.6532235233341445735 y final -7.6405714590146791565 7.6405714590146791565 z final -5.6341388070430564738 5.6341388070430564738 xy final 0.039931743162417668302 xz final 0.91047461647607097479 yz final -0.078617379183954741451 remap Changing box ... triclinic box = (-5.6532235 -7.6386522 -5.6327235) to (5.6532235 7.6386522 5.6327235) with tilt (0.039921713 0.91024591 -0.078597631) triclinic box = (-5.6532235 -7.6405715 -5.6327235) to (5.6532235 7.6405715 5.6327235) with tilt (0.039921713 0.91024591 -0.078597631) triclinic box = (-5.6532235 -7.6405715 -5.6341388) to (5.6532235 7.6405715 5.6341388) with tilt (0.039921713 0.91024591 -0.078597631) triclinic box = (-5.6532235 -7.6405715 -5.6341388) to (5.6532235 7.6405715 5.6341388) with tilt (0.039931743 0.91024591 -0.078597631) triclinic box = (-5.6532235 -7.6405715 -5.6341388) to (5.6532235 7.6405715 5.6341388) with tilt (0.039931743 0.91047462 -0.078597631) triclinic box = (-5.6532235 -7.6405715 -5.6341388) to (5.6532235 7.6405715 5.6341388) with tilt (0.039931743 0.91047462 -0.078617379) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2911614 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002255224 estimated relative force accuracy = 6.7915402e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1339 0.20811816 -1.8431498 17955.863 16631.919 14220.908 -195.35587 2092.1433 413.50819 -42.504044 17721.059 16414.428 14034.945 -192.80125 2064.7849 408.10086 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6268 ave 6268 max 6268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108452 ave 108452 max 108452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108452 Ave neighs/atom = 564.85417 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 16056.810356299462001 variable argminscale string $(v_currscale) variable argminscale string 0.99524999999999996803 variable argminstep string $(v_stepnum) variable argminstep string -19 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6546435744578165128 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6546435744578165128 5.6546435744578165128 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6546435744578165128 5.6546435744578165128 y final -7.6424907183613299821 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6546435744578165128 5.6546435744578165128 y final -7.6424907183613299821 7.6424907183613299821 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6546435744578165128 5.6546435744578165128 y final -7.6424907183613299821 7.6424907183613299821 z final -5.6355540642163903797 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6546435744578165128 5.6546435744578165128 y final -7.6424907183613299821 7.6424907183613299821 z final -5.6355540642163903797 5.6355540642163903797 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6546435744578165128 5.6546435744578165128 y final -7.6424907183613299821 7.6424907183613299821 z final -5.6355540642163903797 5.6355540642163903797 xy final 0.039941773743468265978 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6546435744578165128 5.6546435744578165128 y final -7.6424907183613299821 7.6424907183613299821 z final -5.6355540642163903797 5.6355540642163903797 xy final 0.039941773743468265978 xz final 0.9107033214789537201 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6546435744578165128 5.6546435744578165128 y final -7.6424907183613299821 7.6424907183613299821 z final -5.6355540642163903797 5.6355540642163903797 xy final 0.039941773743468265978 xz final 0.9107033214789537201 yz final -0.0786371273324561193 remap Changing box ... triclinic box = (-5.6546436 -7.6405715 -5.6341388) to (5.6546436 7.6405715 5.6341388) with tilt (0.039931743 0.91047462 -0.078617379) triclinic box = (-5.6546436 -7.6424907 -5.6341388) to (5.6546436 7.6424907 5.6341388) with tilt (0.039931743 0.91047462 -0.078617379) triclinic box = (-5.6546436 -7.6424907 -5.6355541) to (5.6546436 7.6424907 5.6355541) with tilt (0.039931743 0.91047462 -0.078617379) triclinic box = (-5.6546436 -7.6424907 -5.6355541) to (5.6546436 7.6424907 5.6355541) with tilt (0.039941774 0.91047462 -0.078617379) triclinic box = (-5.6546436 -7.6424907 -5.6355541) to (5.6546436 7.6424907 5.6355541) with tilt (0.039941774 0.91070332 -0.078617379) triclinic box = (-5.6546436 -7.6424907 -5.6355541) to (5.6546436 7.6424907 5.6355541) with tilt (0.039941774 0.91070332 -0.078637127) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2911488 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022567859 estimated relative force accuracy = 6.7962437e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1339 0.19715118 -1.8432236 16989.332 15659.483 13490.364 -196.80504 2014.5279 417.63346 -42.505747 16767.167 15454.708 13313.954 -194.23148 1988.1845 412.17218 Loop time of 4.81e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6268 ave 6268 max 6268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108328 ave 108328 max 108328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108328 Ave neighs/atom = 564.20833 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 15178.609556025170605 variable argminscale string $(v_currscale) variable argminscale string 0.99550000000000005151 variable argminstep string $(v_stepnum) variable argminstep string -18 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6560636255814875639 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6560636255814875639 5.6560636255814875639 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6560636255814875639 5.6560636255814875639 y final -7.6444099777079799196 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6560636255814875639 5.6560636255814875639 y final -7.6444099777079799196 7.6444099777079799196 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6560636255814875639 5.6560636255814875639 y final -7.6444099777079799196 7.6444099777079799196 z final -5.6369693213897242856 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6560636255814875639 5.6560636255814875639 y final -7.6444099777079799196 7.6444099777079799196 z final -5.6369693213897242856 5.6369693213897242856 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6560636255814875639 5.6560636255814875639 y final -7.6444099777079799196 7.6444099777079799196 z final -5.6369693213897242856 5.6369693213897242856 xy final 0.039951804324518856715 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6560636255814875639 5.6560636255814875639 y final -7.6444099777079799196 7.6444099777079799196 z final -5.6369693213897242856 5.6369693213897242856 xy final 0.039951804324518856715 xz final 0.91093202648183646541 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6560636255814875639 5.6560636255814875639 y final -7.6444099777079799196 7.6444099777079799196 z final -5.6369693213897242856 5.6369693213897242856 xy final 0.039951804324518856715 xz final 0.91093202648183646541 yz final -0.078656875480957497149 remap Changing box ... triclinic box = (-5.6560636 -7.6424907 -5.6355541) to (5.6560636 7.6424907 5.6355541) with tilt (0.039941774 0.91070332 -0.078637127) triclinic box = (-5.6560636 -7.64441 -5.6355541) to (5.6560636 7.64441 5.6355541) with tilt (0.039941774 0.91070332 -0.078637127) triclinic box = (-5.6560636 -7.64441 -5.6369693) to (5.6560636 7.64441 5.6369693) with tilt (0.039941774 0.91070332 -0.078637127) triclinic box = (-5.6560636 -7.64441 -5.6369693) to (5.6560636 7.64441 5.6369693) with tilt (0.039951804 0.91070332 -0.078637127) triclinic box = (-5.6560636 -7.64441 -5.6369693) to (5.6560636 7.64441 5.6369693) with tilt (0.039951804 0.91093203 -0.078637127) triclinic box = (-5.6560636 -7.64441 -5.6369693) to (5.6560636 7.64441 5.6369693) with tilt (0.039951804 0.91093203 -0.078656875) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2911362 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022583487 estimated relative force accuracy = 6.8009499e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1339 0.18618261 -1.8432947 16025.296 14689.238 12761.646 -198.42627 1937.0376 421.76377 -42.507387 15815.738 14497.151 12594.765 -195.8315 1911.7075 416.24848 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6268 ave 6268 max 6268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108248 ave 108248 max 108248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108248 Ave neighs/atom = 563.79167 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 14302.551183787783884 variable argminscale string $(v_currscale) variable argminscale string 0.99575000000000002398 variable argminstep string $(v_stepnum) variable argminstep string -17 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6574836767051577269 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6574836767051577269 5.6574836767051577269 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6574836767051577269 5.6574836767051577269 y final -7.6463292370546298571 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6574836767051577269 5.6574836767051577269 y final -7.6463292370546298571 7.6463292370546298571 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6574836767051577269 5.6574836767051577269 y final -7.6463292370546298571 7.6463292370546298571 z final -5.6383845785630581915 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6574836767051577269 5.6574836767051577269 y final -7.6463292370546298571 7.6463292370546298571 z final -5.6383845785630581915 5.6383845785630581915 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6574836767051577269 5.6574836767051577269 y final -7.6463292370546298571 7.6463292370546298571 z final -5.6383845785630581915 5.6383845785630581915 xy final 0.03996183490556945439 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6574836767051577269 5.6574836767051577269 y final -7.6463292370546298571 7.6463292370546298571 z final -5.6383845785630581915 5.6383845785630581915 xy final 0.03996183490556945439 xz final 0.9111607314847190997 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6574836767051577269 5.6574836767051577269 y final -7.6463292370546298571 7.6463292370546298571 z final -5.6383845785630581915 5.6383845785630581915 xy final 0.03996183490556945439 xz final 0.9111607314847190997 yz final -0.07867662362945886112 remap Changing box ... triclinic box = (-5.6574837 -7.64441 -5.6369693) to (5.6574837 7.64441 5.6369693) with tilt (0.039951804 0.91093203 -0.078656875) triclinic box = (-5.6574837 -7.6463292 -5.6369693) to (5.6574837 7.6463292 5.6369693) with tilt (0.039951804 0.91093203 -0.078656875) triclinic box = (-5.6574837 -7.6463292 -5.6383846) to (5.6574837 7.6463292 5.6383846) with tilt (0.039951804 0.91093203 -0.078656875) triclinic box = (-5.6574837 -7.6463292 -5.6383846) to (5.6574837 7.6463292 5.6383846) with tilt (0.039961835 0.91093203 -0.078656875) triclinic box = (-5.6574837 -7.6463292 -5.6383846) to (5.6574837 7.6463292 5.6383846) with tilt (0.039961835 0.91116073 -0.078656875) triclinic box = (-5.6574837 -7.6463292 -5.6383846) to (5.6574837 7.6463292 5.6383846) with tilt (0.039961835 0.91116073 -0.078676624) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2911236 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022599123 estimated relative force accuracy = 6.8056589e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1339 0.17521295 -1.8433611 15064.077 13721.609 12035.839 -199.87832 1859.9901 426.14021 -42.508916 14867.088 13542.175 11878.45 -197.26456 1835.6675 420.56769 Loop time of 4.51e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6170 ave 6170 max 6170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108152 ave 108152 max 108152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108152 Ave neighs/atom = 563.29167 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 13429.237584453403542 variable argminscale string $(v_currscale) variable argminscale string 0.99599999999999999645 variable argminstep string $(v_stepnum) variable argminstep string -16 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.658903727828828778 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.658903727828828778 5.658903727828828778 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.658903727828828778 5.658903727828828778 y final -7.6482484964012797946 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.658903727828828778 5.658903727828828778 y final -7.6482484964012797946 7.6482484964012797946 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.658903727828828778 5.658903727828828778 y final -7.6482484964012797946 7.6482484964012797946 z final -5.6397998357363929856 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.658903727828828778 5.658903727828828778 y final -7.6482484964012797946 7.6482484964012797946 z final -5.6397998357363929856 5.6397998357363929856 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.658903727828828778 5.658903727828828778 y final -7.6482484964012797946 7.6482484964012797946 z final -5.6397998357363929856 5.6397998357363929856 xy final 0.039971865486620045127 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.658903727828828778 5.658903727828828778 y final -7.6482484964012797946 7.6482484964012797946 z final -5.6397998357363929856 5.6397998357363929856 xy final 0.039971865486620045127 xz final 0.91138943648760173399 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.658903727828828778 5.658903727828828778 y final -7.6482484964012797946 7.6482484964012797946 z final -5.6397998357363929856 5.6397998357363929856 xy final 0.039971865486620045127 xz final 0.91138943648760173399 yz final -0.078696371777960225091 remap Changing box ... triclinic box = (-5.6589037 -7.6463292 -5.6383846) to (5.6589037 7.6463292 5.6383846) with tilt (0.039961835 0.91116073 -0.078676624) triclinic box = (-5.6589037 -7.6482485 -5.6383846) to (5.6589037 7.6482485 5.6383846) with tilt (0.039961835 0.91116073 -0.078676624) triclinic box = (-5.6589037 -7.6482485 -5.6397998) to (5.6589037 7.6482485 5.6397998) with tilt (0.039961835 0.91116073 -0.078676624) triclinic box = (-5.6589037 -7.6482485 -5.6397998) to (5.6589037 7.6482485 5.6397998) with tilt (0.039971865 0.91116073 -0.078676624) triclinic box = (-5.6589037 -7.6482485 -5.6397998) to (5.6589037 7.6482485 5.6397998) with tilt (0.039971865 0.91138944 -0.078676624) triclinic box = (-5.6589037 -7.6482485 -5.6397998) to (5.6589037 7.6482485 5.6397998) with tilt (0.039971865 0.91138944 -0.078696372) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.291111 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022614769 estimated relative force accuracy = 6.8103706e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1339 0.16424239 -1.8434219 14106.311 12756.83 11312.162 -201.28233 1783.1574 430.05159 -42.510319 13921.847 12590.013 11164.235 -198.65021 1759.8395 424.42792 Loop time of 4.71e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108032 ave 108032 max 108032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108032 Ave neighs/atom = 562.66667 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 12558.698209776330259 variable argminscale string $(v_currscale) variable argminscale string 0.99624999999999996891 variable argminstep string $(v_stepnum) variable argminstep string -15 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6603237789525007173 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6603237789525007173 5.6603237789525007173 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6603237789525007173 5.6603237789525007173 y final -7.6501677557479306202 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6603237789525007173 5.6603237789525007173 y final -7.6501677557479306202 7.6501677557479306202 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6603237789525007173 5.6603237789525007173 y final -7.6501677557479306202 7.6501677557479306202 z final -5.6412150929097268914 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6603237789525007173 5.6603237789525007173 y final -7.6501677557479306202 7.6501677557479306202 z final -5.6412150929097268914 5.6412150929097268914 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6603237789525007173 5.6603237789525007173 y final -7.6501677557479306202 7.6501677557479306202 z final -5.6412150929097268914 5.6412150929097268914 xy final 0.039981896067670642803 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6603237789525007173 5.6603237789525007173 y final -7.6501677557479306202 7.6501677557479306202 z final -5.6412150929097268914 5.6412150929097268914 xy final 0.039981896067670642803 xz final 0.91161814149048459033 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6603237789525007173 5.6603237789525007173 y final -7.6501677557479306202 7.6501677557479306202 z final -5.6412150929097268914 5.6412150929097268914 xy final 0.039981896067670642803 xz final 0.91161814149048459033 yz final -0.07871611992646160294 remap Changing box ... triclinic box = (-5.6603238 -7.6482485 -5.6397998) to (5.6603238 7.6482485 5.6397998) with tilt (0.039971865 0.91138944 -0.078696372) triclinic box = (-5.6603238 -7.6501678 -5.6397998) to (5.6603238 7.6501678 5.6397998) with tilt (0.039971865 0.91138944 -0.078696372) triclinic box = (-5.6603238 -7.6501678 -5.6412151) to (5.6603238 7.6501678 5.6412151) with tilt (0.039971865 0.91138944 -0.078696372) triclinic box = (-5.6603238 -7.6501678 -5.6412151) to (5.6603238 7.6501678 5.6412151) with tilt (0.039981896 0.91138944 -0.078696372) triclinic box = (-5.6603238 -7.6501678 -5.6412151) to (5.6603238 7.6501678 5.6412151) with tilt (0.039981896 0.91161814 -0.078696372) triclinic box = (-5.6603238 -7.6501678 -5.6412151) to (5.6603238 7.6501678 5.6412151) with tilt (0.039981896 0.91161814 -0.07871612) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2910984 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022630424 estimated relative force accuracy = 6.815085e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1339 0.1532702 -1.8434797 13150.329 11794.261 10590.419 -202.9279 1705.7924 434.12417 -42.511653 12978.366 11640.031 10451.931 -200.27427 1683.4862 428.44724 Loop time of 4.6e-07 on 1 procs for 0 steps with 192 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 | | 4.6e-07 | | |100.00 Nlocal: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107936 ave 107936 max 107936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107936 Ave neighs/atom = 562.16667 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11690.109147195213154 variable argminscale string $(v_currscale) variable argminscale string 0.9965000000000000524 variable argminstep string $(v_stepnum) variable argminstep string -14 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6617438300761708803 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6617438300761708803 5.6617438300761708803 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6617438300761708803 5.6617438300761708803 y final -7.6520870150945814459 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6617438300761708803 5.6617438300761708803 y final -7.6520870150945814459 7.6520870150945814459 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6617438300761708803 5.6617438300761708803 y final -7.6520870150945814459 7.6520870150945814459 z final -5.6426303500830607973 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6617438300761708803 5.6617438300761708803 y final -7.6520870150945814459 7.6520870150945814459 z final -5.6426303500830607973 5.6426303500830607973 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6617438300761708803 5.6617438300761708803 y final -7.6520870150945814459 7.6520870150945814459 z final -5.6426303500830607973 5.6426303500830607973 xy final 0.039991926648721240478 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6617438300761708803 5.6617438300761708803 y final -7.6520870150945814459 7.6520870150945814459 z final -5.6426303500830607973 5.6426303500830607973 xy final 0.039991926648721240478 xz final 0.91184684649336722462 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6617438300761708803 5.6617438300761708803 y final -7.6520870150945814459 7.6520870150945814459 z final -5.6426303500830607973 5.6426303500830607973 xy final 0.039991926648721240478 xz final 0.91184684649336722462 yz final -0.078735868074962966912 remap Changing box ... triclinic box = (-5.6617438 -7.6501678 -5.6412151) to (5.6617438 7.6501678 5.6412151) with tilt (0.039981896 0.91161814 -0.07871612) triclinic box = (-5.6617438 -7.652087 -5.6412151) to (5.6617438 7.652087 5.6412151) with tilt (0.039981896 0.91161814 -0.07871612) triclinic box = (-5.6617438 -7.652087 -5.6426304) to (5.6617438 7.652087 5.6426304) with tilt (0.039981896 0.91161814 -0.07871612) triclinic box = (-5.6617438 -7.652087 -5.6426304) to (5.6617438 7.652087 5.6426304) with tilt (0.039991927 0.91161814 -0.07871612) triclinic box = (-5.6617438 -7.652087 -5.6426304) to (5.6617438 7.652087 5.6426304) with tilt (0.039991927 0.91184685 -0.07871612) triclinic box = (-5.6617438 -7.652087 -5.6426304) to (5.6617438 7.652087 5.6426304) with tilt (0.039991927 0.91184685 -0.078735868) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2910858 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022646088 estimated relative force accuracy = 6.8198021e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1339 0.14229628 -1.8435334 12196.917 10834.112 9870.9843 -204.65074 1628.3472 438.33371 -42.512891 12037.422 10692.437 9741.9041 -201.97458 1607.0537 432.60173 Loop time of 4.6e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107880 ave 107880 max 107880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107880 Ave neighs/atom = 561.875 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10823.921001342494492 variable argminscale string $(v_currscale) variable argminscale string 0.99675000000000002487 variable argminstep string $(v_stepnum) variable argminstep string -13 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6631638811998419314 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6631638811998419314 5.6631638811998419314 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6631638811998419314 5.6631638811998419314 y final -7.6540062744412313833 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6631638811998419314 5.6631638811998419314 y final -7.6540062744412313833 7.6540062744412313833 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6631638811998419314 5.6631638811998419314 y final -7.6540062744412313833 7.6540062744412313833 z final -5.6440456072563947032 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6631638811998419314 5.6631638811998419314 y final -7.6540062744412313833 7.6540062744412313833 z final -5.6440456072563947032 5.6440456072563947032 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6631638811998419314 5.6631638811998419314 y final -7.6540062744412313833 7.6540062744412313833 z final -5.6440456072563947032 5.6440456072563947032 xy final 0.040001957229771831215 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6631638811998419314 5.6631638811998419314 y final -7.6540062744412313833 7.6540062744412313833 z final -5.6440456072563947032 5.6440456072563947032 xy final 0.040001957229771831215 xz final 0.91207555149624996993 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6631638811998419314 5.6631638811998419314 y final -7.6540062744412313833 7.6540062744412313833 z final -5.6440456072563947032 5.6440456072563947032 xy final 0.040001957229771831215 xz final 0.91207555149624996993 yz final -0.078755616223464344761 remap Changing box ... triclinic box = (-5.6631639 -7.652087 -5.6426304) to (5.6631639 7.652087 5.6426304) with tilt (0.039991927 0.91184685 -0.078735868) triclinic box = (-5.6631639 -7.6540063 -5.6426304) to (5.6631639 7.6540063 5.6426304) with tilt (0.039991927 0.91184685 -0.078735868) triclinic box = (-5.6631639 -7.6540063 -5.6440456) to (5.6631639 7.6540063 5.6440456) with tilt (0.039991927 0.91184685 -0.078735868) triclinic box = (-5.6631639 -7.6540063 -5.6440456) to (5.6631639 7.6540063 5.6440456) with tilt (0.040001957 0.91184685 -0.078735868) triclinic box = (-5.6631639 -7.6540063 -5.6440456) to (5.6631639 7.6540063 5.6440456) with tilt (0.040001957 0.91207555 -0.078735868) triclinic box = (-5.6631639 -7.6540063 -5.6440456) to (5.6631639 7.6540063 5.6440456) with tilt (0.040001957 0.91207555 -0.078755616) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2910732 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022661761 estimated relative force accuracy = 6.8245219e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1339 0.13132125 -1.8435797 11246.401 9877.5686 9155.2344 -205.75087 1550.8976 441.13508 -42.513957 11099.335 9748.4022 9035.5139 -203.06032 1530.6169 435.36648 Loop time of 4.3e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107768 ave 107768 max 107768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107768 Ave neighs/atom = 561.29167 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9961.0836837327442481 variable argminscale string $(v_currscale) variable argminscale string 0.99699999999999999734 variable argminstep string $(v_stepnum) variable argminstep string -12 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6645839323235129825 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6645839323235129825 5.6645839323235129825 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6645839323235129825 5.6645839323235129825 y final -7.6559255337878813208 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6645839323235129825 5.6645839323235129825 y final -7.6559255337878813208 7.6559255337878813208 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6645839323235129825 5.6645839323235129825 y final -7.6559255337878813208 7.6559255337878813208 z final -5.6454608644297286091 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6645839323235129825 5.6645839323235129825 y final -7.6559255337878813208 7.6559255337878813208 z final -5.6454608644297286091 5.6454608644297286091 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6645839323235129825 5.6645839323235129825 y final -7.6559255337878813208 7.6559255337878813208 z final -5.6454608644297286091 5.6454608644297286091 xy final 0.040011987810822421952 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6645839323235129825 5.6645839323235129825 y final -7.6559255337878813208 7.6559255337878813208 z final -5.6454608644297286091 5.6454608644297286091 xy final 0.040011987810822421952 xz final 0.91230425649913260422 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6645839323235129825 5.6645839323235129825 y final -7.6559255337878813208 7.6559255337878813208 z final -5.6454608644297286091 5.6454608644297286091 xy final 0.040011987810822421952 xz final 0.91230425649913260422 yz final -0.078775364371965708732 remap Changing box ... triclinic box = (-5.6645839 -7.6540063 -5.6440456) to (5.6645839 7.6540063 5.6440456) with tilt (0.040001957 0.91207555 -0.078755616) triclinic box = (-5.6645839 -7.6559255 -5.6440456) to (5.6645839 7.6559255 5.6440456) with tilt (0.040001957 0.91207555 -0.078755616) triclinic box = (-5.6645839 -7.6559255 -5.6454609) to (5.6645839 7.6559255 5.6454609) with tilt (0.040001957 0.91207555 -0.078755616) triclinic box = (-5.6645839 -7.6559255 -5.6454609) to (5.6645839 7.6559255 5.6454609) with tilt (0.040011988 0.91207555 -0.078755616) triclinic box = (-5.6645839 -7.6559255 -5.6454609) to (5.6645839 7.6559255 5.6454609) with tilt (0.040011988 0.91230426 -0.078755616) triclinic box = (-5.6645839 -7.6559255 -5.6454609) to (5.6645839 7.6559255 5.6454609) with tilt (0.040011988 0.91230426 -0.078775364) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29106061 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022677443 estimated relative force accuracy = 6.8292445e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1339 0.12034467 -1.8436213 10298.629 8923.7689 8441.33 -206.67278 1473.201 443.86922 -42.514917 10163.957 8807.0751 8330.945 -203.97017 1453.9363 438.06486 Loop time of 4.71e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107748 ave 107748 max 107748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107748 Ave neighs/atom = 561.1875 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9100.6590081563317653 variable argminscale string $(v_currscale) variable argminscale string 0.9972499999999999698 variable argminstep string $(v_stepnum) variable argminstep string -11 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6660039834471840337 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6660039834471840337 5.6660039834471840337 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6660039834471840337 5.6660039834471840337 y final -7.6578447931345321464 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6660039834471840337 5.6660039834471840337 y final -7.6578447931345321464 7.6578447931345321464 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6660039834471840337 5.6660039834471840337 y final -7.6578447931345321464 7.6578447931345321464 z final -5.6468761216030634031 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6660039834471840337 5.6660039834471840337 y final -7.6578447931345321464 7.6578447931345321464 z final -5.6468761216030634031 5.6468761216030634031 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6660039834471840337 5.6660039834471840337 y final -7.6578447931345321464 7.6578447931345321464 z final -5.6468761216030634031 5.6468761216030634031 xy final 0.040022018391873026566 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6660039834471840337 5.6660039834471840337 y final -7.6578447931345321464 7.6578447931345321464 z final -5.6468761216030634031 5.6468761216030634031 xy final 0.040022018391873026566 xz final 0.91253296150201546055 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6660039834471840337 5.6660039834471840337 y final -7.6578447931345321464 7.6578447931345321464 z final -5.6468761216030634031 5.6468761216030634031 xy final 0.040022018391873026566 xz final 0.91253296150201546055 yz final -0.078795112520467086581 remap Changing box ... triclinic box = (-5.666004 -7.6559255 -5.6454609) to (5.666004 7.6559255 5.6454609) with tilt (0.040011988 0.91230426 -0.078775364) triclinic box = (-5.666004 -7.6578448 -5.6454609) to (5.666004 7.6578448 5.6454609) with tilt (0.040011988 0.91230426 -0.078775364) triclinic box = (-5.666004 -7.6578448 -5.6468761) to (5.666004 7.6578448 5.6468761) with tilt (0.040011988 0.91230426 -0.078775364) triclinic box = (-5.666004 -7.6578448 -5.6468761) to (5.666004 7.6578448 5.6468761) with tilt (0.040022018 0.91230426 -0.078775364) triclinic box = (-5.666004 -7.6578448 -5.6468761) to (5.666004 7.6578448 5.6468761) with tilt (0.040022018 0.91253296 -0.078775364) triclinic box = (-5.666004 -7.6578448 -5.6468761) to (5.666004 7.6578448 5.6468761) with tilt (0.040022018 0.91253296 -0.078795113) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29104802 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022693134 estimated relative force accuracy = 6.8339698e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1339 0.10936663 -1.8436618 9353.5086 7971.1942 7728.5108 -208.04024 1396.2332 447.90718 -42.515851 9231.1953 7866.957 7627.4471 -205.31975 1377.975 442.05002 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107676 ave 107676 max 107676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107676 Ave neighs/atom = 560.8125 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8241.866459128104907 variable argminscale string $(v_currscale) variable argminscale string 0.99750000000000005329 variable argminstep string $(v_stepnum) variable argminstep string -10 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6674240345708550848 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6674240345708550848 5.6674240345708550848 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6674240345708550848 5.6674240345708550848 y final -7.6597640524811820839 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6674240345708550848 5.6674240345708550848 y final -7.6597640524811820839 7.6597640524811820839 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6674240345708550848 5.6674240345708550848 y final -7.6597640524811820839 7.6597640524811820839 z final -5.648291378776397309 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6674240345708550848 5.6674240345708550848 y final -7.6597640524811820839 7.6597640524811820839 z final -5.648291378776397309 5.648291378776397309 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6674240345708550848 5.6674240345708550848 y final -7.6597640524811820839 7.6597640524811820839 z final -5.648291378776397309 5.648291378776397309 xy final 0.040032048972923617303 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6674240345708550848 5.6674240345708550848 y final -7.6597640524811820839 7.6597640524811820839 z final -5.648291378776397309 5.648291378776397309 xy final 0.040032048972923617303 xz final 0.91276166650489809484 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6674240345708550848 5.6674240345708550848 y final -7.6597640524811820839 7.6597640524811820839 z final -5.648291378776397309 5.648291378776397309 xy final 0.040032048972923617303 xz final 0.91276166650489809484 yz final -0.078814860668968450552 remap Changing box ... triclinic box = (-5.667424 -7.6578448 -5.6468761) to (5.667424 7.6578448 5.6468761) with tilt (0.040022018 0.91253296 -0.078795113) triclinic box = (-5.667424 -7.6597641 -5.6468761) to (5.667424 7.6597641 5.6468761) with tilt (0.040022018 0.91253296 -0.078795113) triclinic box = (-5.667424 -7.6597641 -5.6482914) to (5.667424 7.6597641 5.6482914) with tilt (0.040022018 0.91253296 -0.078795113) triclinic box = (-5.667424 -7.6597641 -5.6482914) to (5.667424 7.6597641 5.6482914) with tilt (0.040032049 0.91253296 -0.078795113) triclinic box = (-5.667424 -7.6597641 -5.6482914) to (5.667424 7.6597641 5.6482914) with tilt (0.040032049 0.91276167 -0.078795113) triclinic box = (-5.667424 -7.6597641 -5.6482914) to (5.667424 7.6597641 5.6482914) with tilt (0.040032049 0.91276167 -0.078814861) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29103542 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022708834 estimated relative force accuracy = 6.8386978e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1339 0.098417071 -1.843697 8411.1073 7021.8288 7018.3848 -209.64705 1318.9703 451.20398 -42.516664 8301.1175 6930.0062 6926.6072 -206.90555 1301.7225 445.30371 Loop time of 4.71e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107580 ave 107580 max 107580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107580 Ave neighs/atom = 560.3125 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7385.9103204333923713 variable argminscale string $(v_currscale) variable argminscale string 0.99775000000000002576 variable argminstep string $(v_stepnum) variable argminstep string -9 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6688440856945261359 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6688440856945261359 5.6688440856945261359 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6688440856945261359 5.6688440856945261359 y final -7.6616833118278320214 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6688440856945261359 5.6688440856945261359 y final -7.6616833118278320214 7.6616833118278320214 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6688440856945261359 5.6688440856945261359 y final -7.6616833118278320214 7.6616833118278320214 z final -5.6497066359497312149 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6688440856945261359 5.6688440856945261359 y final -7.6616833118278320214 7.6616833118278320214 z final -5.6497066359497312149 5.6497066359497312149 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6688440856945261359 5.6688440856945261359 y final -7.6616833118278320214 7.6616833118278320214 z final -5.6497066359497312149 5.6497066359497312149 xy final 0.040042079553974208039 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6688440856945261359 5.6688440856945261359 y final -7.6616833118278320214 7.6616833118278320214 z final -5.6497066359497312149 5.6497066359497312149 xy final 0.040042079553974208039 xz final 0.91299037150778072913 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6688440856945261359 5.6688440856945261359 y final -7.6616833118278320214 7.6616833118278320214 z final -5.6497066359497312149 5.6497066359497312149 xy final 0.040042079553974208039 xz final 0.91299037150778072913 yz final -0.078834608817469814523 remap Changing box ... triclinic box = (-5.6688441 -7.6597641 -5.6482914) to (5.6688441 7.6597641 5.6482914) with tilt (0.040032049 0.91276167 -0.078814861) triclinic box = (-5.6688441 -7.6616833 -5.6482914) to (5.6688441 7.6616833 5.6482914) with tilt (0.040032049 0.91276167 -0.078814861) triclinic box = (-5.6688441 -7.6616833 -5.6497066) to (5.6688441 7.6616833 5.6497066) with tilt (0.040032049 0.91276167 -0.078814861) triclinic box = (-5.6688441 -7.6616833 -5.6497066) to (5.6688441 7.6616833 5.6497066) with tilt (0.04004208 0.91276167 -0.078814861) triclinic box = (-5.6688441 -7.6616833 -5.6497066) to (5.6688441 7.6616833 5.6497066) with tilt (0.04004208 0.91299037 -0.078814861) triclinic box = (-5.6688441 -7.6616833 -5.6497066) to (5.6688441 7.6616833 5.6497066) with tilt (0.04004208 0.91299037 -0.078834609) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29102283 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022724543 estimated relative force accuracy = 6.8434285e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1339 0.087477246 -1.8437302 7470.8052 6073.694 6309.8188 -211.43133 1242.1354 455.15788 -42.517429 7373.1114 5994.27 6227.307 -208.66649 1225.8923 449.2059 Loop time of 4.4e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107492 ave 107492 max 107492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107492 Ave neighs/atom = 559.85417 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6531.5627896145942941 variable argminscale string $(v_currscale) variable argminscale string 0.99799999999999999822 variable argminstep string $(v_stepnum) variable argminstep string -8 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6702641368181962989 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6702641368181962989 5.6702641368181962989 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6702641368181962989 5.6702641368181962989 y final -7.6636025711744819588 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6702641368181962989 5.6702641368181962989 y final -7.6636025711744819588 7.6636025711744819588 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6702641368181962989 5.6702641368181962989 y final -7.6636025711744819588 7.6636025711744819588 z final -5.6511218931230651208 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6702641368181962989 5.6702641368181962989 y final -7.6636025711744819588 7.6636025711744819588 z final -5.6511218931230651208 5.6511218931230651208 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6702641368181962989 5.6702641368181962989 y final -7.6636025711744819588 7.6636025711744819588 z final -5.6511218931230651208 5.6511218931230651208 xy final 0.040052110135024805715 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6702641368181962989 5.6702641368181962989 y final -7.6636025711744819588 7.6636025711744819588 z final -5.6511218931230651208 5.6511218931230651208 xy final 0.040052110135024805715 xz final 0.91321907651066347444 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6702641368181962989 5.6702641368181962989 y final -7.6636025711744819588 7.6636025711744819588 z final -5.6511218931230651208 5.6511218931230651208 xy final 0.040052110135024805715 xz final 0.91321907651066347444 yz final -0.078854356965971192372 remap Changing box ... triclinic box = (-5.6702641 -7.6616833 -5.6497066) to (5.6702641 7.6616833 5.6497066) with tilt (0.04004208 0.91299037 -0.078834609) triclinic box = (-5.6702641 -7.6636026 -5.6497066) to (5.6702641 7.6636026 5.6497066) with tilt (0.04004208 0.91299037 -0.078834609) triclinic box = (-5.6702641 -7.6636026 -5.6511219) to (5.6702641 7.6636026 5.6511219) with tilt (0.04004208 0.91299037 -0.078834609) triclinic box = (-5.6702641 -7.6636026 -5.6511219) to (5.6702641 7.6636026 5.6511219) with tilt (0.04005211 0.91299037 -0.078834609) triclinic box = (-5.6702641 -7.6636026 -5.6511219) to (5.6702641 7.6636026 5.6511219) with tilt (0.04005211 0.91321908 -0.078834609) triclinic box = (-5.6702641 -7.6636026 -5.6511219) to (5.6702641 7.6636026 5.6511219) with tilt (0.04005211 0.91321908 -0.078854357) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29101024 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022740261 estimated relative force accuracy = 6.848162e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1339 0.076534817 -1.8437584 6533.0532 5128.3436 5604.0996 -213.10874 1165.4048 459.48395 -42.518079 6447.6222 5061.2817 5530.8163 -210.32198 1150.1651 453.4754 Loop time of 4.7e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107432 ave 107432 max 107432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107432 Ave neighs/atom = 559.54167 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5679.9067151320887206 variable argminscale string $(v_currscale) variable argminscale string 0.99824999999999997069 variable argminstep string $(v_stepnum) variable argminstep string -7 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6716841879418682382 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6716841879418682382 5.6716841879418682382 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6716841879418682382 5.6716841879418682382 y final -7.6655218305211327845 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6716841879418682382 5.6716841879418682382 y final -7.6655218305211327845 7.6655218305211327845 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6716841879418682382 5.6716841879418682382 y final -7.6655218305211327845 7.6655218305211327845 z final -5.6525371502963999149 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6716841879418682382 5.6716841879418682382 y final -7.6655218305211327845 7.6655218305211327845 z final -5.6525371502963999149 5.6525371502963999149 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6716841879418682382 5.6716841879418682382 y final -7.6655218305211327845 7.6655218305211327845 z final -5.6525371502963999149 5.6525371502963999149 xy final 0.04006214071607540339 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6716841879418682382 5.6716841879418682382 y final -7.6655218305211327845 7.6655218305211327845 z final -5.6525371502963999149 5.6525371502963999149 xy final 0.04006214071607540339 xz final 0.91344778151354621976 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6716841879418682382 5.6716841879418682382 y final -7.6655218305211327845 7.6655218305211327845 z final -5.6525371502963999149 5.6525371502963999149 xy final 0.04006214071607540339 xz final 0.91344778151354621976 yz final -0.078874105114472570222 remap Changing box ... triclinic box = (-5.6716842 -7.6636026 -5.6511219) to (5.6716842 7.6636026 5.6511219) with tilt (0.04005211 0.91321908 -0.078854357) triclinic box = (-5.6716842 -7.6655218 -5.6511219) to (5.6716842 7.6655218 5.6511219) with tilt (0.04005211 0.91321908 -0.078854357) triclinic box = (-5.6716842 -7.6655218 -5.6525372) to (5.6716842 7.6655218 5.6525372) with tilt (0.04005211 0.91321908 -0.078854357) triclinic box = (-5.6716842 -7.6655218 -5.6525372) to (5.6716842 7.6655218 5.6525372) with tilt (0.040062141 0.91321908 -0.078854357) triclinic box = (-5.6716842 -7.6655218 -5.6525372) to (5.6716842 7.6655218 5.6525372) with tilt (0.040062141 0.91344778 -0.078854357) triclinic box = (-5.6716842 -7.6655218 -5.6525372) to (5.6716842 7.6655218 5.6525372) with tilt (0.040062141 0.91344778 -0.078874105) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29099765 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022755988 estimated relative force accuracy = 6.8528982e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1339 0.065592543 -1.8437835 5597.7201 4185.0054 4899.9412 -214.78137 1088.6036 463.61687 -42.518658 5524.5202 4130.2792 4835.866 -211.97273 1074.3683 457.55428 Loop time of 4.71e-07 on 1 procs for 0 steps with 192 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 | | 4.71e-07 | | |100.00 Nlocal: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107360 ave 107360 max 107360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107360 Ave neighs/atom = 559.16667 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4830.2218147337252958 variable argminscale string $(v_currscale) variable argminscale string 0.99850000000000005418 variable argminstep string $(v_stepnum) variable argminstep string -6 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6731042390655392893 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6731042390655392893 5.6731042390655392893 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6731042390655392893 5.6731042390655392893 y final -7.667441089867782722 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6731042390655392893 5.6731042390655392893 y final -7.667441089867782722 7.667441089867782722 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6731042390655392893 5.6731042390655392893 y final -7.667441089867782722 7.667441089867782722 z final -5.6539524074697338207 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6731042390655392893 5.6731042390655392893 y final -7.667441089867782722 7.667441089867782722 z final -5.6539524074697338207 5.6539524074697338207 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6731042390655392893 5.6731042390655392893 y final -7.667441089867782722 7.667441089867782722 z final -5.6539524074697338207 5.6539524074697338207 xy final 0.040072171297125994127 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6731042390655392893 5.6731042390655392893 y final -7.667441089867782722 7.667441089867782722 z final -5.6539524074697338207 5.6539524074697338207 xy final 0.040072171297125994127 xz final 0.91367648651642896507 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6731042390655392893 5.6731042390655392893 y final -7.667441089867782722 7.667441089867782722 z final -5.6539524074697338207 5.6539524074697338207 xy final 0.040072171297125994127 xz final 0.91367648651642896507 yz final -0.078893853262973934193 remap Changing box ... triclinic box = (-5.6731042 -7.6655218 -5.6525372) to (5.6731042 7.6655218 5.6525372) with tilt (0.040062141 0.91344778 -0.078874105) triclinic box = (-5.6731042 -7.6674411 -5.6525372) to (5.6731042 7.6674411 5.6525372) with tilt (0.040062141 0.91344778 -0.078874105) triclinic box = (-5.6731042 -7.6674411 -5.6539524) to (5.6731042 7.6674411 5.6539524) with tilt (0.040062141 0.91344778 -0.078874105) triclinic box = (-5.6731042 -7.6674411 -5.6539524) to (5.6731042 7.6674411 5.6539524) with tilt (0.040072171 0.91344778 -0.078874105) triclinic box = (-5.6731042 -7.6674411 -5.6539524) to (5.6731042 7.6674411 5.6539524) with tilt (0.040072171 0.91367649 -0.078874105) triclinic box = (-5.6731042 -7.6674411 -5.6539524) to (5.6731042 7.6674411 5.6539524) with tilt (0.040072171 0.91367649 -0.078893853) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29098506 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022771724 estimated relative force accuracy = 6.8576371e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1339 0.054648967 -1.8438037 4664.8003 3244.72 4198.4506 -216.35797 1012.1342 467.80062 -42.519123 4603.8 3202.2896 4143.5486 -213.52872 998.89876 461.68331 Loop time of 4.81e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107308 ave 107308 max 107308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107308 Ave neighs/atom = 558.89583 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3983.2127424872551273 variable argminscale string $(v_currscale) variable argminscale string 0.99875000000000002665 variable argminstep string $(v_stepnum) variable argminstep string -5 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6745242901892094523 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6745242901892094523 5.6745242901892094523 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6745242901892094523 5.6745242901892094523 y final -7.6693603492144335476 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6745242901892094523 5.6745242901892094523 y final -7.6693603492144335476 7.6693603492144335476 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6745242901892094523 5.6745242901892094523 y final -7.6693603492144335476 7.6693603492144335476 z final -5.6553676646430677266 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6745242901892094523 5.6745242901892094523 y final -7.6693603492144335476 7.6693603492144335476 z final -5.6553676646430677266 5.6553676646430677266 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6745242901892094523 5.6745242901892094523 y final -7.6693603492144335476 7.6693603492144335476 z final -5.6553676646430677266 5.6553676646430677266 xy final 0.040082201878176591803 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6745242901892094523 5.6745242901892094523 y final -7.6693603492144335476 7.6693603492144335476 z final -5.6553676646430677266 5.6553676646430677266 xy final 0.040082201878176591803 xz final 0.91390519151931159936 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6745242901892094523 5.6745242901892094523 y final -7.6693603492144335476 7.6693603492144335476 z final -5.6553676646430677266 5.6553676646430677266 xy final 0.040082201878176591803 xz final 0.91390519151931159936 yz final -0.078913601411475298164 remap Changing box ... triclinic box = (-5.6745243 -7.6674411 -5.6539524) to (5.6745243 7.6674411 5.6539524) with tilt (0.040072171 0.91367649 -0.078893853) triclinic box = (-5.6745243 -7.6693603 -5.6539524) to (5.6745243 7.6693603 5.6539524) with tilt (0.040072171 0.91367649 -0.078893853) triclinic box = (-5.6745243 -7.6693603 -5.6553677) to (5.6745243 7.6693603 5.6553677) with tilt (0.040072171 0.91367649 -0.078893853) triclinic box = (-5.6745243 -7.6693603 -5.6553677) to (5.6745243 7.6693603 5.6553677) with tilt (0.040082202 0.91367649 -0.078893853) triclinic box = (-5.6745243 -7.6693603 -5.6553677) to (5.6745243 7.6693603 5.6553677) with tilt (0.040082202 0.91390519 -0.078893853) triclinic box = (-5.6745243 -7.6693603 -5.6553677) to (5.6745243 7.6693603 5.6553677) with tilt (0.040082202 0.91390519 -0.078913601) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29097247 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022787469 estimated relative force accuracy = 6.8623787e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1339 0.043710003 -1.8438188 3735.4092 2306.6795 3499.0927 -218.51906 935.34526 471.80236 -42.519473 3686.5623 2276.5156 3453.336 -215.66154 923.114 465.63273 Loop time of 4.81e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107256 ave 107256 max 107256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107256 Ave neighs/atom = 558.625 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3138.8046316962095261 variable argminscale string $(v_currscale) variable argminscale string 0.99899999999999999911 variable argminstep string $(v_stepnum) variable argminstep string -4 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6759443413128805034 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6759443413128805034 5.6759443413128805034 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6759443413128805034 5.6759443413128805034 y final -7.6712796085610834851 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6759443413128805034 5.6759443413128805034 y final -7.6712796085610834851 7.6712796085610834851 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6759443413128805034 5.6759443413128805034 y final -7.6712796085610834851 7.6712796085610834851 z final -5.6567829218164016325 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6759443413128805034 5.6759443413128805034 y final -7.6712796085610834851 7.6712796085610834851 z final -5.6567829218164016325 5.6567829218164016325 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6759443413128805034 5.6759443413128805034 y final -7.6712796085610834851 7.6712796085610834851 z final -5.6567829218164016325 5.6567829218164016325 xy final 0.040092232459227182539 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6759443413128805034 5.6759443413128805034 y final -7.6712796085610834851 7.6712796085610834851 z final -5.6567829218164016325 5.6567829218164016325 xy final 0.040092232459227182539 xz final 0.91413389652219434467 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6759443413128805034 5.6759443413128805034 y final -7.6712796085610834851 7.6712796085610834851 z final -5.6567829218164016325 5.6567829218164016325 xy final 0.040092232459227182539 xz final 0.91413389652219434467 yz final -0.078933349559976662135 remap Changing box ... triclinic box = (-5.6759443 -7.6693603 -5.6553677) to (5.6759443 7.6693603 5.6553677) with tilt (0.040082202 0.91390519 -0.078913601) triclinic box = (-5.6759443 -7.6712796 -5.6553677) to (5.6759443 7.6712796 5.6553677) with tilt (0.040082202 0.91390519 -0.078913601) triclinic box = (-5.6759443 -7.6712796 -5.6567829) to (5.6759443 7.6712796 5.6567829) with tilt (0.040082202 0.91390519 -0.078913601) triclinic box = (-5.6759443 -7.6712796 -5.6567829) to (5.6759443 7.6712796 5.6567829) with tilt (0.040092232 0.91390519 -0.078913601) triclinic box = (-5.6759443 -7.6712796 -5.6567829) to (5.6759443 7.6712796 5.6567829) with tilt (0.040092232 0.9141339 -0.078913601) triclinic box = (-5.6759443 -7.6712796 -5.6567829) to (5.6759443 7.6712796 5.6567829) with tilt (0.040092232 0.9141339 -0.07893335) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29095989 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022803224 estimated relative force accuracy = 6.8671231e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1339 0.032770286 -1.8438307 2808.7318 1370.6061 2801.3535 -219.9084 858.75349 475.7786 -42.519746 2772.0028 1352.6831 2764.7209 -217.03272 847.5238 469.55697 Loop time of 4.71e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107156 ave 107156 max 107156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107156 Ave neighs/atom = 558.10417 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2296.4689355657324086 variable argminscale string $(v_currscale) variable argminscale string 0.99924999999999997158 variable argminstep string $(v_stepnum) variable argminstep string -3 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6773643924365524427 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6773643924365524427 5.6773643924365524427 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6773643924365524427 5.6773643924365524427 y final -7.6731988679077343107 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6773643924365524427 5.6773643924365524427 y final -7.6731988679077343107 7.6731988679077343107 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6773643924365524427 5.6773643924365524427 y final -7.6731988679077343107 7.6731988679077343107 z final -5.6581981789897364266 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6773643924365524427 5.6773643924365524427 y final -7.6731988679077343107 7.6731988679077343107 z final -5.6581981789897364266 5.6581981789897364266 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6773643924365524427 5.6773643924365524427 y final -7.6731988679077343107 7.6731988679077343107 z final -5.6581981789897364266 5.6581981789897364266 xy final 0.040102263040277780215 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6773643924365524427 5.6773643924365524427 y final -7.6731988679077343107 7.6731988679077343107 z final -5.6581981789897364266 5.6581981789897364266 xy final 0.040102263040277780215 xz final 0.91436260152507708998 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6773643924365524427 5.6773643924365524427 y final -7.6731988679077343107 7.6731988679077343107 z final -5.6581981789897364266 5.6581981789897364266 xy final 0.040102263040277780215 xz final 0.91436260152507708998 yz final -0.078953097708478039984 remap Changing box ... triclinic box = (-5.6773644 -7.6712796 -5.6567829) to (5.6773644 7.6712796 5.6567829) with tilt (0.040092232 0.9141339 -0.07893335) triclinic box = (-5.6773644 -7.6731989 -5.6567829) to (5.6773644 7.6731989 5.6567829) with tilt (0.040092232 0.9141339 -0.07893335) triclinic box = (-5.6773644 -7.6731989 -5.6581982) to (5.6773644 7.6731989 5.6581982) with tilt (0.040092232 0.9141339 -0.07893335) triclinic box = (-5.6773644 -7.6731989 -5.6581982) to (5.6773644 7.6731989 5.6581982) with tilt (0.040102263 0.9141339 -0.07893335) triclinic box = (-5.6773644 -7.6731989 -5.6581982) to (5.6773644 7.6731989 5.6581982) with tilt (0.040102263 0.9143626 -0.07893335) triclinic box = (-5.6773644 -7.6731989 -5.6581982) to (5.6773644 7.6731989 5.6581982) with tilt (0.040102263 0.9143626 -0.078953098) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2909473 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022818987 estimated relative force accuracy = 6.8718702e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1339 0.021829483 -1.8438398 1883.4815 437.04425 2105.6822 -221.68454 782.22505 479.86919 -42.519955 1858.8517 431.32914 2078.1467 -218.78563 771.9961 473.59407 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107024 ave 107024 max 107024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107024 Ave neighs/atom = 557.41667 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1456.1091981125662187 variable argminscale string $(v_currscale) variable argminscale string 0.99950000000000005507 variable argminstep string $(v_stepnum) variable argminstep string -2 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6787844435602226056 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6787844435602226056 5.6787844435602226056 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6787844435602226056 5.6787844435602226056 y final -7.6751181272543842482 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6787844435602226056 5.6787844435602226056 y final -7.6751181272543842482 7.6751181272543842482 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6787844435602226056 5.6787844435602226056 y final -7.6751181272543842482 7.6751181272543842482 z final -5.6596134361630703324 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6787844435602226056 5.6787844435602226056 y final -7.6751181272543842482 7.6751181272543842482 z final -5.6596134361630703324 5.6596134361630703324 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6787844435602226056 5.6787844435602226056 y final -7.6751181272543842482 7.6751181272543842482 z final -5.6596134361630703324 5.6596134361630703324 xy final 0.040112293621328377891 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6787844435602226056 5.6787844435602226056 y final -7.6751181272543842482 7.6751181272543842482 z final -5.6596134361630703324 5.6596134361630703324 xy final 0.040112293621328377891 xz final 0.91459130652795983529 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6787844435602226056 5.6787844435602226056 y final -7.6751181272543842482 7.6751181272543842482 z final -5.6596134361630703324 5.6596134361630703324 xy final 0.040112293621328377891 xz final 0.91459130652795983529 yz final -0.078972845856979417833 remap Changing box ... triclinic box = (-5.6787844 -7.6731989 -5.6581982) to (5.6787844 7.6731989 5.6581982) with tilt (0.040102263 0.9143626 -0.078953098) triclinic box = (-5.6787844 -7.6751181 -5.6581982) to (5.6787844 7.6751181 5.6581982) with tilt (0.040102263 0.9143626 -0.078953098) triclinic box = (-5.6787844 -7.6751181 -5.6596134) to (5.6787844 7.6751181 5.6596134) with tilt (0.040102263 0.9143626 -0.078953098) triclinic box = (-5.6787844 -7.6751181 -5.6596134) to (5.6787844 7.6751181 5.6596134) with tilt (0.040112294 0.9143626 -0.078953098) triclinic box = (-5.6787844 -7.6751181 -5.6596134) to (5.6787844 7.6751181 5.6596134) with tilt (0.040112294 0.91459131 -0.078953098) triclinic box = (-5.6787844 -7.6751181 -5.6596134) to (5.6787844 7.6751181 5.6596134) with tilt (0.040112294 0.91459131 -0.078972846) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29093472 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022834759 estimated relative force accuracy = 6.87662e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1339 0.010977932 -1.8438443 960.8381 -494.37525 1412.5445 -223.32746 705.77058 483.78218 -42.520059 948.27348 -487.91043 1394.073 -220.40706 696.54141 477.45589 Loop time of 4.51e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106944 ave 106944 max 106944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106944 Ave neighs/atom = 557 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 618.14536392097886619 variable argminscale string $(v_currscale) variable argminscale string 0.99975000000000002753 variable argminstep string $(v_stepnum) variable argminstep string -1 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6802044946838936568 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6802044946838936568 5.6802044946838936568 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6802044946838936568 5.6802044946838936568 y final -7.6770373866010341857 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6802044946838936568 5.6802044946838936568 y final -7.6770373866010341857 7.6770373866010341857 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6802044946838936568 5.6802044946838936568 y final -7.6770373866010341857 7.6770373866010341857 z final -5.6610286933364042383 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6802044946838936568 5.6802044946838936568 y final -7.6770373866010341857 7.6770373866010341857 z final -5.6610286933364042383 5.6610286933364042383 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6802044946838936568 5.6802044946838936568 y final -7.6770373866010341857 7.6770373866010341857 z final -5.6610286933364042383 5.6610286933364042383 xy final 0.040122324202378968627 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6802044946838936568 5.6802044946838936568 y final -7.6770373866010341857 7.6770373866010341857 z final -5.6610286933364042383 5.6610286933364042383 xy final 0.040122324202378968627 xz final 0.91482001153084246958 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6802044946838936568 5.6802044946838936568 y final -7.6770373866010341857 7.6770373866010341857 z final -5.6610286933364042383 5.6610286933364042383 xy final 0.040122324202378968627 xz final 0.91482001153084246958 yz final -0.078992594005480781805 remap Changing box ... triclinic box = (-5.6802045 -7.6751181 -5.6596134) to (5.6802045 7.6751181 5.6596134) with tilt (0.040112294 0.91459131 -0.078972846) triclinic box = (-5.6802045 -7.6770374 -5.6596134) to (5.6802045 7.6770374 5.6596134) with tilt (0.040112294 0.91459131 -0.078972846) triclinic box = (-5.6802045 -7.6770374 -5.6610287) to (5.6802045 7.6770374 5.6610287) with tilt (0.040112294 0.91459131 -0.078972846) triclinic box = (-5.6802045 -7.6770374 -5.6610287) to (5.6802045 7.6770374 5.6610287) with tilt (0.040122324 0.91459131 -0.078972846) triclinic box = (-5.6802045 -7.6770374 -5.6610287) to (5.6802045 7.6770374 5.6610287) with tilt (0.040122324 0.91482001 -0.078972846) triclinic box = (-5.6802045 -7.6770374 -5.6610287) to (5.6802045 7.6770374 5.6610287) with tilt (0.040122324 0.91482001 -0.078992594) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29092213 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022850541 estimated relative force accuracy = 6.8813725e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1339 0.0012495044 -1.8438444 40.708582 -1423.435 721.42385 -224.95481 629.39545 487.6977 -42.520062 40.176247 -1404.8211 711.98999 -222.01313 621.16501 481.32021 Loop time of 4.51e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106848 ave 106848 max 106848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106848 Ave neighs/atom = 556.5 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 217.55163152111310865 variable argminscale string $(v_currscale) variable argminscale string 1 variable argminstep string $(v_stepnum) variable argminstep string 0 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6816245458075647079 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6816245458075647079 5.6816245458075647079 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6816245458075647079 5.6816245458075647079 y final -7.6789566459476850113 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6816245458075647079 5.6816245458075647079 y final -7.6789566459476850113 7.6789566459476850113 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6816245458075647079 5.6816245458075647079 y final -7.6789566459476850113 7.6789566459476850113 z final -5.6624439505097390324 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6816245458075647079 5.6816245458075647079 y final -7.6789566459476850113 7.6789566459476850113 z final -5.6624439505097390324 5.6624439505097390324 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6816245458075647079 5.6816245458075647079 y final -7.6789566459476850113 7.6789566459476850113 z final -5.6624439505097390324 5.6624439505097390324 xy final 0.040132354783429566303 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6816245458075647079 5.6816245458075647079 y final -7.6789566459476850113 7.6789566459476850113 z final -5.6624439505097390324 5.6624439505097390324 xy final 0.040132354783429566303 xz final 0.91504871653372521489 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6816245458075647079 5.6816245458075647079 y final -7.6789566459476850113 7.6789566459476850113 z final -5.6624439505097390324 5.6624439505097390324 xy final 0.040132354783429566303 xz final 0.91504871653372521489 yz final -0.079012342153982159654 remap Changing box ... triclinic box = (-5.6816245 -7.6770374 -5.6610287) to (5.6816245 7.6770374 5.6610287) with tilt (0.040122324 0.91482001 -0.078992594) triclinic box = (-5.6816245 -7.6789566 -5.6610287) to (5.6816245 7.6789566 5.6610287) with tilt (0.040122324 0.91482001 -0.078992594) triclinic box = (-5.6816245 -7.6789566 -5.662444) to (5.6816245 7.6789566 5.662444) with tilt (0.040122324 0.91482001 -0.078992594) triclinic box = (-5.6816245 -7.6789566 -5.662444) to (5.6816245 7.6789566 5.662444) with tilt (0.040132355 0.91482001 -0.078992594) triclinic box = (-5.6816245 -7.6789566 -5.662444) to (5.6816245 7.6789566 5.662444) with tilt (0.040132355 0.91504872 -0.078992594) triclinic box = (-5.6816245 -7.6789566 -5.662444) to (5.6816245 7.6789566 5.662444) with tilt (0.040132355 0.91504872 -0.079012342) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28940107 grid = 15 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00025995913 estimated relative force accuracy = 7.8285921e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16038 5400 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.37 | 10.37 | 10.37 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 1339 0.011487744 -1.8438405 -875.73219 -2349.8113 32.163986 -226.91727 553.2272 491.82333 -42.519972 -864.28048 -2319.0834 31.743386 -223.94993 545.9928 485.39188 Loop time of 4.81e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106808 ave 106808 max 106808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106808 Ave neighs/atom = 556.29167 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6830445969312348709 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6830445969312348709 5.6830445969312348709 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6830445969312348709 5.6830445969312348709 y final -7.6808759052943340606 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6830445969312348709 5.6830445969312348709 y final -7.6808759052943340606 7.6808759052943340606 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6830445969312348709 5.6830445969312348709 y final -7.6808759052943340606 7.6808759052943340606 z final -5.6638592076830720501 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6830445969312348709 5.6830445969312348709 y final -7.6808759052943340606 7.6808759052943340606 z final -5.6638592076830720501 5.6638592076830720501 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6830445969312348709 5.6830445969312348709 y final -7.6808759052943340606 7.6808759052943340606 z final -5.6638592076830720501 5.6638592076830720501 xy final 0.04014238536448015704 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6830445969312348709 5.6830445969312348709 y final -7.6808759052943340606 7.6808759052943340606 z final -5.6638592076830720501 5.6638592076830720501 xy final 0.04014238536448015704 xz final 0.91527742153660784918 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6830445969312348709 5.6830445969312348709 y final -7.6808759052943340606 7.6808759052943340606 z final -5.6638592076830720501 5.6638592076830720501 xy final 0.04014238536448015704 xz final 0.91527742153660784918 yz final -0.079032090302483523625 remap Changing box ... triclinic box = (-5.6830446 -7.6789566 -5.662444) to (5.6830446 7.6789566 5.662444) with tilt (0.040132355 0.91504872 -0.079012342) triclinic box = (-5.6830446 -7.6808759 -5.662444) to (5.6830446 7.6808759 5.662444) with tilt (0.040132355 0.91504872 -0.079012342) triclinic box = (-5.6830446 -7.6808759 -5.6638592) to (5.6830446 7.6808759 5.6638592) with tilt (0.040132355 0.91504872 -0.079012342) triclinic box = (-5.6830446 -7.6808759 -5.6638592) to (5.6830446 7.6808759 5.6638592) with tilt (0.040142385 0.91504872 -0.079012342) triclinic box = (-5.6830446 -7.6808759 -5.6638592) to (5.6830446 7.6808759 5.6638592) with tilt (0.040142385 0.91527742 -0.079012342) triclinic box = (-5.6830446 -7.6808759 -5.6638592) to (5.6830446 7.6808759 5.6638592) with tilt (0.040142385 0.91527742 -0.07903209) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28938818 grid = 15 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00026014193 estimated relative force accuracy = 7.834097e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16038 5400 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.37 | 10.37 | 10.37 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 1339 0.022481796 -1.843833 -1790.9221 -3274.2707 -654.86469 -228.51741 477.00758 495.76888 -42.5198 -1767.5027 -3231.454 -646.30119 -225.52915 470.76988 489.28584 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106724 ave 106724 max 106724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106724 Ave neighs/atom = 555.85417 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6844646480549068102 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6844646480549068102 5.6844646480549068102 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6844646480549068102 5.6844646480549068102 y final -7.6827951646409848863 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6844646480549068102 5.6844646480549068102 y final -7.6827951646409848863 7.6827951646409848863 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6844646480549068102 5.6844646480549068102 y final -7.6827951646409848863 7.6827951646409848863 z final -5.6652744648564068441 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6844646480549068102 5.6844646480549068102 y final -7.6827951646409848863 7.6827951646409848863 z final -5.6652744648564068441 5.6652744648564068441 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6844646480549068102 5.6844646480549068102 y final -7.6827951646409848863 7.6827951646409848863 z final -5.6652744648564068441 5.6652744648564068441 xy final 0.040152415945530754715 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6844646480549068102 5.6844646480549068102 y final -7.6827951646409848863 7.6827951646409848863 z final -5.6652744648564068441 5.6652744648564068441 xy final 0.040152415945530754715 xz final 0.9155061265394905945 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6844646480549068102 5.6844646480549068102 y final -7.6827951646409848863 7.6827951646409848863 z final -5.6652744648564068441 5.6652744648564068441 xy final 0.040152415945530754715 xz final 0.9155061265394905945 yz final -0.079051838450984901474 remap Changing box ... triclinic box = (-5.6844646 -7.6808759 -5.6638592) to (5.6844646 7.6808759 5.6638592) with tilt (0.040142385 0.91527742 -0.07903209) triclinic box = (-5.6844646 -7.6827952 -5.6638592) to (5.6844646 7.6827952 5.6638592) with tilt (0.040142385 0.91527742 -0.07903209) triclinic box = (-5.6844646 -7.6827952 -5.6652745) to (5.6844646 7.6827952 5.6652745) with tilt (0.040142385 0.91527742 -0.07903209) triclinic box = (-5.6844646 -7.6827952 -5.6652745) to (5.6844646 7.6827952 5.6652745) with tilt (0.040152416 0.91527742 -0.07903209) triclinic box = (-5.6844646 -7.6827952 -5.6652745) to (5.6844646 7.6827952 5.6652745) with tilt (0.040152416 0.91550613 -0.07903209) triclinic box = (-5.6844646 -7.6827952 -5.6652745) to (5.6844646 7.6827952 5.6652745) with tilt (0.040152416 0.91550613 -0.079051838) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29088439 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022897939 estimated relative force accuracy = 6.8956464e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1339 0.033478603 -1.8438218 -2703.9762 -4196.6594 -1339.7569 -230.01557 400.76119 499.58887 -42.519542 -2668.617 -4141.7808 -1322.2373 -227.00772 395.52054 493.05588 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106680 ave 106680 max 106680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106680 Ave neighs/atom = 555.625 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6858846991785769731 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6858846991785769731 5.6858846991785769731 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6858846991785769731 5.6858846991785769731 y final -7.6847144239876339356 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6858846991785769731 5.6858846991785769731 y final -7.6847144239876339356 7.6847144239876339356 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6858846991785769731 5.6858846991785769731 y final -7.6847144239876339356 7.6847144239876339356 z final -5.6666897220297398619 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6858846991785769731 5.6858846991785769731 y final -7.6847144239876339356 7.6847144239876339356 z final -5.6666897220297398619 5.6666897220297398619 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6858846991785769731 5.6858846991785769731 y final -7.6847144239876339356 7.6847144239876339356 z final -5.6666897220297398619 5.6666897220297398619 xy final 0.040162446526581345452 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6858846991785769731 5.6858846991785769731 y final -7.6847144239876339356 7.6847144239876339356 z final -5.6666897220297398619 5.6666897220297398619 xy final 0.040162446526581345452 xz final 0.91573483154237322879 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6858846991785769731 5.6858846991785769731 y final -7.6847144239876339356 7.6847144239876339356 z final -5.6666897220297398619 5.6666897220297398619 xy final 0.040162446526581345452 xz final 0.91573483154237322879 yz final -0.079071586599486251568 remap Changing box ... triclinic box = (-5.6858847 -7.6827952 -5.6652745) to (5.6858847 7.6827952 5.6652745) with tilt (0.040152416 0.91550613 -0.079051838) triclinic box = (-5.6858847 -7.6847144 -5.6652745) to (5.6858847 7.6847144 5.6652745) with tilt (0.040152416 0.91550613 -0.079051838) triclinic box = (-5.6858847 -7.6847144 -5.6666897) to (5.6858847 7.6847144 5.6666897) with tilt (0.040152416 0.91550613 -0.079051838) triclinic box = (-5.6858847 -7.6847144 -5.6666897) to (5.6858847 7.6847144 5.6666897) with tilt (0.040162447 0.91550613 -0.079051838) triclinic box = (-5.6858847 -7.6847144 -5.6666897) to (5.6858847 7.6847144 5.6666897) with tilt (0.040162447 0.91573483 -0.079051838) triclinic box = (-5.6858847 -7.6847144 -5.6666897) to (5.6858847 7.6847144 5.6666897) with tilt (0.040162447 0.91573483 -0.079071587) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29087181 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022913757 estimated relative force accuracy = 6.9004099e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1339 0.044476131 -1.8438062 -3614.1482 -5116.4143 -2022.6922 -231.60326 324.73637 503.63252 -42.51918 -3566.887 -5049.5083 -1996.242 -228.57465 320.48988 497.04665 Loop time of 4.71e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106612 ave 106612 max 106612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106612 Ave neighs/atom = 555.27083 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6873047503022480242 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6873047503022480242 5.6873047503022480242 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6873047503022480242 5.6873047503022480242 y final -7.6866336833342856494 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6873047503022480242 5.6873047503022480242 y final -7.6866336833342856494 7.6866336833342856494 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6873047503022480242 5.6873047503022480242 y final -7.6866336833342856494 7.6866336833342856494 z final -5.6681049792030746559 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6873047503022480242 5.6873047503022480242 y final -7.6866336833342856494 7.6866336833342856494 z final -5.6681049792030746559 5.6681049792030746559 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6873047503022480242 5.6873047503022480242 y final -7.6866336833342856494 7.6866336833342856494 z final -5.6681049792030746559 5.6681049792030746559 xy final 0.040172477107631943127 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6873047503022480242 5.6873047503022480242 y final -7.6866336833342856494 7.6866336833342856494 z final -5.6681049792030746559 5.6681049792030746559 xy final 0.040172477107631943127 xz final 0.9159635365452559741 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6873047503022480242 5.6873047503022480242 y final -7.6866336833342856494 7.6866336833342856494 z final -5.6681049792030746559 5.6681049792030746559 xy final 0.040172477107631943127 xz final 0.9159635365452559741 yz final -0.079091334747987629417 remap Changing box ... triclinic box = (-5.6873048 -7.6847144 -5.6666897) to (5.6873048 7.6847144 5.6666897) with tilt (0.040162447 0.91573483 -0.079071587) triclinic box = (-5.6873048 -7.6866337 -5.6666897) to (5.6873048 7.6866337 5.6666897) with tilt (0.040162447 0.91573483 -0.079071587) triclinic box = (-5.6873048 -7.6866337 -5.668105) to (5.6873048 7.6866337 5.668105) with tilt (0.040162447 0.91573483 -0.079071587) triclinic box = (-5.6873048 -7.6866337 -5.668105) to (5.6873048 7.6866337 5.668105) with tilt (0.040172477 0.91573483 -0.079071587) triclinic box = (-5.6873048 -7.6866337 -5.668105) to (5.6873048 7.6866337 5.668105) with tilt (0.040172477 0.91596354 -0.079071587) triclinic box = (-5.6873048 -7.6866337 -5.668105) to (5.6873048 7.6866337 5.668105) with tilt (0.040172477 0.91596354 -0.079091335) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29085923 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022929584 estimated relative force accuracy = 6.905176e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1339 0.055475434 -1.8437852 -4521.2096 -6033.8461 -2703.3036 -233.1311 249.01539 507.81604 -42.518697 -4462.087 -5954.9431 -2667.9532 -230.08251 245.75908 501.17546 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106540 ave 106540 max 106540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106540 Ave neighs/atom = 554.89583 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6887248014259199635 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6887248014259199635 5.6887248014259199635 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6887248014259199635 5.6887248014259199635 y final -7.688552942680936475 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6887248014259199635 5.6887248014259199635 y final -7.688552942680936475 7.688552942680936475 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6887248014259199635 5.6887248014259199635 y final -7.688552942680936475 7.688552942680936475 z final -5.66952023637640945 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6887248014259199635 5.6887248014259199635 y final -7.688552942680936475 7.688552942680936475 z final -5.66952023637640945 5.66952023637640945 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6887248014259199635 5.6887248014259199635 y final -7.688552942680936475 7.688552942680936475 z final -5.66952023637640945 5.66952023637640945 xy final 0.040182507688682540803 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6887248014259199635 5.6887248014259199635 y final -7.688552942680936475 7.688552942680936475 z final -5.66952023637640945 5.66952023637640945 xy final 0.040182507688682540803 xz final 0.91619224154813883043 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6887248014259199635 5.6887248014259199635 y final -7.688552942680936475 7.688552942680936475 z final -5.66952023637640945 5.66952023637640945 xy final 0.040182507688682540803 xz final 0.91619224154813883043 yz final -0.079111082896489007266 remap Changing box ... triclinic box = (-5.6887248 -7.6866337 -5.668105) to (5.6887248 7.6866337 5.668105) with tilt (0.040172477 0.91596354 -0.079091335) triclinic box = (-5.6887248 -7.6885529 -5.668105) to (5.6887248 7.6885529 5.668105) with tilt (0.040172477 0.91596354 -0.079091335) triclinic box = (-5.6887248 -7.6885529 -5.6695202) to (5.6887248 7.6885529 5.6695202) with tilt (0.040172477 0.91596354 -0.079091335) triclinic box = (-5.6887248 -7.6885529 -5.6695202) to (5.6887248 7.6885529 5.6695202) with tilt (0.040182508 0.91596354 -0.079091335) triclinic box = (-5.6887248 -7.6885529 -5.6695202) to (5.6887248 7.6885529 5.6695202) with tilt (0.040182508 0.91619224 -0.079091335) triclinic box = (-5.6887248 -7.6885529 -5.6695202) to (5.6887248 7.6885529 5.6695202) with tilt (0.040182508 0.91619224 -0.079111083) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29084665 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002294542 estimated relative force accuracy = 6.9099449e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1339 0.066474674 -1.8437587 -5424.6609 -6948.4578 -3381.5442 -235.02091 173.94877 511.57411 -42.518087 -5353.7241 -6857.5947 -3337.3246 -231.9476 171.67409 504.88439 Loop time of 4.51e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106472 ave 106472 max 106472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106472 Ave neighs/atom = 554.54167 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6901448525495901265 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6901448525495901265 5.6901448525495901265 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6901448525495901265 5.6901448525495901265 y final -7.6904722020275855243 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6901448525495901265 5.6901448525495901265 y final -7.6904722020275855243 7.6904722020275855243 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6901448525495901265 5.6901448525495901265 y final -7.6904722020275855243 7.6904722020275855243 z final -5.6709354935497424677 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6901448525495901265 5.6901448525495901265 y final -7.6904722020275855243 7.6904722020275855243 z final -5.6709354935497424677 5.6709354935497424677 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6901448525495901265 5.6901448525495901265 y final -7.6904722020275855243 7.6904722020275855243 z final -5.6709354935497424677 5.6709354935497424677 xy final 0.04019253826973313154 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6901448525495901265 5.6901448525495901265 y final -7.6904722020275855243 7.6904722020275855243 z final -5.6709354935497424677 5.6709354935497424677 xy final 0.04019253826973313154 xz final 0.9164209465510213537 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6901448525495901265 5.6901448525495901265 y final -7.6904722020275855243 7.6904722020275855243 z final -5.6709354935497424677 5.6709354935497424677 xy final 0.04019253826973313154 xz final 0.9164209465510213537 yz final -0.079130831044990371237 remap Changing box ... triclinic box = (-5.6901449 -7.6885529 -5.6695202) to (5.6901449 7.6885529 5.6695202) with tilt (0.040182508 0.91619224 -0.079111083) triclinic box = (-5.6901449 -7.6904722 -5.6695202) to (5.6901449 7.6904722 5.6695202) with tilt (0.040182508 0.91619224 -0.079111083) triclinic box = (-5.6901449 -7.6904722 -5.6709355) to (5.6901449 7.6904722 5.6709355) with tilt (0.040182508 0.91619224 -0.079111083) triclinic box = (-5.6901449 -7.6904722 -5.6709355) to (5.6901449 7.6904722 5.6709355) with tilt (0.040192538 0.91619224 -0.079111083) triclinic box = (-5.6901449 -7.6904722 -5.6709355) to (5.6901449 7.6904722 5.6709355) with tilt (0.040192538 0.91642095 -0.079111083) triclinic box = (-5.6901449 -7.6904722 -5.6709355) to (5.6901449 7.6904722 5.6709355) with tilt (0.040192538 0.91642095 -0.079130831) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29083408 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022961264 estimated relative force accuracy = 6.9147166e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1339 0.077476488 -1.8437298 -6327.2652 -7861.0352 -4057.2218 -236.3711 97.501248 515.00092 -42.517419 -6244.5253 -7758.2386 -4004.1666 -233.28013 96.226251 508.26639 Loop time of 4.71e-07 on 1 procs for 0 steps with 192 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 | | 4.71e-07 | | |100.00 Nlocal: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106444 ave 106444 max 106444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106444 Ave neighs/atom = 554.39583 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6915649036732611776 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6915649036732611776 5.6915649036732611776 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6915649036732611776 5.6915649036732611776 y final -7.69239146137423635 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6915649036732611776 5.6915649036732611776 y final -7.69239146137423635 7.69239146137423635 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6915649036732611776 5.6915649036732611776 y final -7.69239146137423635 7.69239146137423635 z final -5.6723507507230772617 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6915649036732611776 5.6915649036732611776 y final -7.69239146137423635 7.69239146137423635 z final -5.6723507507230772617 5.6723507507230772617 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6915649036732611776 5.6915649036732611776 y final -7.69239146137423635 7.69239146137423635 z final -5.6723507507230772617 5.6723507507230772617 xy final 0.040202568850783729215 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6915649036732611776 5.6915649036732611776 y final -7.69239146137423635 7.69239146137423635 z final -5.6723507507230772617 5.6723507507230772617 xy final 0.040202568850783729215 xz final 0.91664965155390421003 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6915649036732611776 5.6915649036732611776 y final -7.69239146137423635 7.69239146137423635 z final -5.6723507507230772617 5.6723507507230772617 xy final 0.040202568850783729215 xz final 0.91664965155390421003 yz final -0.079150579193491749086 remap Changing box ... triclinic box = (-5.6915649 -7.6904722 -5.6709355) to (5.6915649 7.6904722 5.6709355) with tilt (0.040192538 0.91642095 -0.079130831) triclinic box = (-5.6915649 -7.6923915 -5.6709355) to (5.6915649 7.6923915 5.6709355) with tilt (0.040192538 0.91642095 -0.079130831) triclinic box = (-5.6915649 -7.6923915 -5.6723508) to (5.6915649 7.6923915 5.6723508) with tilt (0.040192538 0.91642095 -0.079130831) triclinic box = (-5.6915649 -7.6923915 -5.6723508) to (5.6915649 7.6923915 5.6723508) with tilt (0.040202569 0.91642095 -0.079130831) triclinic box = (-5.6915649 -7.6923915 -5.6723508) to (5.6915649 7.6923915 5.6723508) with tilt (0.040202569 0.91664965 -0.079130831) triclinic box = (-5.6915649 -7.6923915 -5.6723508) to (5.6915649 7.6923915 5.6723508) with tilt (0.040202569 0.91664965 -0.079150579) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2908215 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022977118 estimated relative force accuracy = 6.9194909e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1339 0.088478781 -1.8436967 -7227.4412 -8771.253 -4731.3911 -237.81609 22.031879 519.0633 -42.516657 -7132.9299 -8656.5537 -4669.52 -234.70623 21.743774 512.27565 Loop time of 4.71e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106348 ave 106348 max 106348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106348 Ave neighs/atom = 553.89583 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6929849547969331169 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6929849547969331169 5.6929849547969331169 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6929849547969331169 5.6929849547969331169 y final -7.6943107207208871756 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6929849547969331169 5.6929849547969331169 y final -7.6943107207208871756 7.6943107207208871756 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6929849547969331169 5.6929849547969331169 y final -7.6943107207208871756 7.6943107207208871756 z final -5.6737660078964120558 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6929849547969331169 5.6929849547969331169 y final -7.6943107207208871756 7.6943107207208871756 z final -5.6737660078964120558 5.6737660078964120558 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6929849547969331169 5.6929849547969331169 y final -7.6943107207208871756 7.6943107207208871756 z final -5.6737660078964120558 5.6737660078964120558 xy final 0.040212599431834326891 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6929849547969331169 5.6929849547969331169 y final -7.6943107207208871756 7.6943107207208871756 z final -5.6737660078964120558 5.6737660078964120558 xy final 0.040212599431834326891 xz final 0.91687835655678695534 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6929849547969331169 5.6929849547969331169 y final -7.6943107207208871756 7.6943107207208871756 z final -5.6737660078964120558 5.6737660078964120558 xy final 0.040212599431834326891 xz final 0.91687835655678695534 yz final -0.079170327341993126935 remap Changing box ... triclinic box = (-5.692985 -7.6923915 -5.6723508) to (5.692985 7.6923915 5.6723508) with tilt (0.040202569 0.91664965 -0.079150579) triclinic box = (-5.692985 -7.6943107 -5.6723508) to (5.692985 7.6943107 5.6723508) with tilt (0.040202569 0.91664965 -0.079150579) triclinic box = (-5.692985 -7.6943107 -5.673766) to (5.692985 7.6943107 5.673766) with tilt (0.040202569 0.91664965 -0.079150579) triclinic box = (-5.692985 -7.6943107 -5.673766) to (5.692985 7.6943107 5.673766) with tilt (0.040212599 0.91664965 -0.079150579) triclinic box = (-5.692985 -7.6943107 -5.673766) to (5.692985 7.6943107 5.673766) with tilt (0.040212599 0.91687836 -0.079150579) triclinic box = (-5.692985 -7.6943107 -5.673766) to (5.692985 7.6943107 5.673766) with tilt (0.040212599 0.91687836 -0.079170327) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29080893 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022992981 estimated relative force accuracy = 6.924268e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1339 0.099482525 -1.8436601 -8125.3361 -9679.3199 -5403.578 -239.42555 -53.944758 522.70465 -42.515812 -8019.0832 -9552.746 -5332.9168 -236.29465 -53.239336 515.86938 Loop time of 4.81e-07 on 1 procs for 0 steps with 192 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 | | 4.81e-07 | | |100.00 Nlocal: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106216 ave 106216 max 106216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106216 Ave neighs/atom = 553.20833 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6944050059206032799 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6944050059206032799 5.6944050059206032799 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6944050059206032799 5.6944050059206032799 y final -7.6962299800675362249 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6944050059206032799 5.6944050059206032799 y final -7.6962299800675362249 7.6962299800675362249 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6944050059206032799 5.6944050059206032799 y final -7.6962299800675362249 7.6962299800675362249 z final -5.6751812650697450735 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6944050059206032799 5.6944050059206032799 y final -7.6962299800675362249 7.6962299800675362249 z final -5.6751812650697450735 5.6751812650697450735 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6944050059206032799 5.6944050059206032799 y final -7.6962299800675362249 7.6962299800675362249 z final -5.6751812650697450735 5.6751812650697450735 xy final 0.040222630012884910689 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6944050059206032799 5.6944050059206032799 y final -7.6962299800675362249 7.6962299800675362249 z final -5.6751812650697450735 5.6751812650697450735 xy final 0.040222630012884910689 xz final 0.91710706155966947861 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6944050059206032799 5.6944050059206032799 y final -7.6962299800675362249 7.6962299800675362249 z final -5.6751812650697450735 5.6751812650697450735 xy final 0.040222630012884910689 xz final 0.91710706155966947861 yz final -0.079190075490494477028 remap Changing box ... triclinic box = (-5.694405 -7.6943107 -5.673766) to (5.694405 7.6943107 5.673766) with tilt (0.040212599 0.91687836 -0.079170327) triclinic box = (-5.694405 -7.69623 -5.673766) to (5.694405 7.69623 5.673766) with tilt (0.040212599 0.91687836 -0.079170327) triclinic box = (-5.694405 -7.69623 -5.6751813) to (5.694405 7.69623 5.6751813) with tilt (0.040212599 0.91687836 -0.079170327) triclinic box = (-5.694405 -7.69623 -5.6751813) to (5.694405 7.69623 5.6751813) with tilt (0.04022263 0.91687836 -0.079170327) triclinic box = (-5.694405 -7.69623 -5.6751813) to (5.694405 7.69623 5.6751813) with tilt (0.04022263 0.91710706 -0.079170327) triclinic box = (-5.694405 -7.69623 -5.6751813) to (5.694405 7.69623 5.6751813) with tilt (0.04022263 0.91710706 -0.079190075) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29079635 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023008853 estimated relative force accuracy = 6.9290478e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1339 0.11048831 -1.8436178 -9020.7996 -10584.233 -6072.9273 -240.97124 -129.96656 526.66971 -42.514837 -8902.837 -10445.826 -5993.5133 -237.82012 -128.26702 519.78259 Loop time of 4.71e-07 on 1 procs for 0 steps with 192 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 | | 4.71e-07 | | |100.00 Nlocal: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106096 ave 106096 max 106096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106096 Ave neighs/atom = 552.58333 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.695825057044274331 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.695825057044274331 5.695825057044274331 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.695825057044274331 5.695825057044274331 y final -7.6981492394141870506 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.695825057044274331 5.695825057044274331 y final -7.6981492394141870506 7.6981492394141870506 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.695825057044274331 5.695825057044274331 y final -7.6981492394141870506 7.6981492394141870506 z final -5.6765965222430798676 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.695825057044274331 5.695825057044274331 y final -7.6981492394141870506 7.6981492394141870506 z final -5.6765965222430798676 5.6765965222430798676 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.695825057044274331 5.695825057044274331 y final -7.6981492394141870506 7.6981492394141870506 z final -5.6765965222430798676 5.6765965222430798676 xy final 0.040232660593935515303 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.695825057044274331 5.695825057044274331 y final -7.6981492394141870506 7.6981492394141870506 z final -5.6765965222430798676 5.6765965222430798676 xy final 0.040232660593935515303 xz final 0.91733576656255233495 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.695825057044274331 5.695825057044274331 y final -7.6981492394141870506 7.6981492394141870506 z final -5.6765965222430798676 5.6765965222430798676 xy final 0.040232660593935515303 xz final 0.91733576656255233495 yz final -0.079209823638995854878 remap Changing box ... triclinic box = (-5.6958251 -7.69623 -5.6751813) to (5.6958251 7.69623 5.6751813) with tilt (0.04022263 0.91710706 -0.079190075) triclinic box = (-5.6958251 -7.6981492 -5.6751813) to (5.6958251 7.6981492 5.6751813) with tilt (0.04022263 0.91710706 -0.079190075) triclinic box = (-5.6958251 -7.6981492 -5.6765965) to (5.6958251 7.6981492 5.6765965) with tilt (0.04022263 0.91710706 -0.079190075) triclinic box = (-5.6958251 -7.6981492 -5.6765965) to (5.6958251 7.6981492 5.6765965) with tilt (0.040232661 0.91710706 -0.079190075) triclinic box = (-5.6958251 -7.6981492 -5.6765965) to (5.6958251 7.6981492 5.6765965) with tilt (0.040232661 0.91733577 -0.079190075) triclinic box = (-5.6958251 -7.6981492 -5.6765965) to (5.6958251 7.6981492 5.6765965) with tilt (0.040232661 0.91733577 -0.079209824) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28927225 grid = 15 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00026179166 estimated relative force accuracy = 7.883778e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16038 5400 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.37 | 10.37 | 10.37 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 1339 0.12149384 -1.8435745 -9913.7602 -11487.966 -6741.3799 -242.60499 -205.28214 530.65961 -42.513838 -9784.1206 -11337.741 -6653.2247 -239.4325 -202.59772 523.72032 Loop time of 4.51e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105976 ave 105976 max 105976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105976 Ave neighs/atom = 551.95833 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.697245108167944494 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.697245108167944494 5.697245108167944494 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.697245108167944494 5.697245108167944494 y final -7.7000684987608360998 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.697245108167944494 5.697245108167944494 y final -7.7000684987608360998 7.7000684987608360998 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.697245108167944494 5.697245108167944494 y final -7.7000684987608360998 7.7000684987608360998 z final -5.6780117794164128853 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.697245108167944494 5.697245108167944494 y final -7.7000684987608360998 7.7000684987608360998 z final -5.6780117794164128853 5.6780117794164128853 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.697245108167944494 5.697245108167944494 y final -7.7000684987608360998 7.7000684987608360998 z final -5.6780117794164128853 5.6780117794164128853 xy final 0.040242691174986099101 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.697245108167944494 5.697245108167944494 y final -7.7000684987608360998 7.7000684987608360998 z final -5.6780117794164128853 5.6780117794164128853 xy final 0.040242691174986099101 xz final 0.91756447156543485821 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.697245108167944494 5.697245108167944494 y final -7.7000684987608360998 7.7000684987608360998 z final -5.6780117794164128853 5.6780117794164128853 xy final 0.040242691174986099101 xz final 0.91756447156543485821 yz final -0.079229571787497218849 remap Changing box ... triclinic box = (-5.6972451 -7.6981492 -5.6765965) to (5.6972451 7.6981492 5.6765965) with tilt (0.040232661 0.91733577 -0.079209824) triclinic box = (-5.6972451 -7.7000685 -5.6765965) to (5.6972451 7.7000685 5.6765965) with tilt (0.040232661 0.91733577 -0.079209824) triclinic box = (-5.6972451 -7.7000685 -5.6780118) to (5.6972451 7.7000685 5.6780118) with tilt (0.040232661 0.91733577 -0.079209824) triclinic box = (-5.6972451 -7.7000685 -5.6780118) to (5.6972451 7.7000685 5.6780118) with tilt (0.040242691 0.91733577 -0.079209824) triclinic box = (-5.6972451 -7.7000685 -5.6780118) to (5.6972451 7.7000685 5.6780118) with tilt (0.040242691 0.91756447 -0.079209824) triclinic box = (-5.6972451 -7.7000685 -5.6780118) to (5.6972451 7.7000685 5.6780118) with tilt (0.040242691 0.91756447 -0.079229572) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29077121 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023040624 estimated relative force accuracy = 6.9386156e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1339 0.13250191 -1.8435267 -10805.023 -12390.143 -7407.7702 -244.03587 -280.95497 534.51196 -42.512736 -10663.728 -12228.12 -7310.9007 -240.84468 -277.281 527.52229 Loop time of 4.71e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105912 ave 105912 max 105912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105912 Ave neighs/atom = 551.625 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6986651592916164333 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6986651592916164333 5.6986651592916164333 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6986651592916164333 5.6986651592916164333 y final -7.7019877581074869255 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6986651592916164333 5.6986651592916164333 y final -7.7019877581074869255 7.7019877581074869255 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6986651592916164333 5.6986651592916164333 y final -7.7019877581074869255 7.7019877581074869255 z final -5.6794270365897476793 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6986651592916164333 5.6986651592916164333 y final -7.7019877581074869255 7.7019877581074869255 z final -5.6794270365897476793 5.6794270365897476793 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6986651592916164333 5.6986651592916164333 y final -7.7019877581074869255 7.7019877581074869255 z final -5.6794270365897476793 5.6794270365897476793 xy final 0.040252721756036696776 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6986651592916164333 5.6986651592916164333 y final -7.7019877581074869255 7.7019877581074869255 z final -5.6794270365897476793 5.6794270365897476793 xy final 0.040252721756036696776 xz final 0.91779317656831771455 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6986651592916164333 5.6986651592916164333 y final -7.7019877581074869255 7.7019877581074869255 z final -5.6794270365897476793 5.6794270365897476793 xy final 0.040252721756036696776 xz final 0.91779317656831771455 yz final -0.079249319935998596698 remap Changing box ... triclinic box = (-5.6986652 -7.7000685 -5.6780118) to (5.6986652 7.7000685 5.6780118) with tilt (0.040242691 0.91756447 -0.079229572) triclinic box = (-5.6986652 -7.7019878 -5.6780118) to (5.6986652 7.7019878 5.6780118) with tilt (0.040242691 0.91756447 -0.079229572) triclinic box = (-5.6986652 -7.7019878 -5.679427) to (5.6986652 7.7019878 5.679427) with tilt (0.040242691 0.91756447 -0.079229572) triclinic box = (-5.6986652 -7.7019878 -5.679427) to (5.6986652 7.7019878 5.679427) with tilt (0.040252722 0.91756447 -0.079229572) triclinic box = (-5.6986652 -7.7019878 -5.679427) to (5.6986652 7.7019878 5.679427) with tilt (0.040252722 0.91779318 -0.079229572) triclinic box = (-5.6986652 -7.7019878 -5.679427) to (5.6986652 7.7019878 5.679427) with tilt (0.040252722 0.91779318 -0.07924932) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29075864 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023056523 estimated relative force accuracy = 6.9434035e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1339 0.1435097 -1.8434751 -11693.617 -13289.902 -8072.1224 -245.66754 -356.47235 538.44305 -42.511546 -11540.702 -13116.113 -7966.5654 -242.45501 -351.81086 531.40198 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105840 ave 105840 max 105840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105840 Ave neighs/atom = 551.25 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7000852104152874844 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7000852104152874844 5.7000852104152874844 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7000852104152874844 5.7000852104152874844 y final -7.7039070174541386393 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7000852104152874844 5.7000852104152874844 y final -7.7039070174541386393 7.7039070174541386393 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7000852104152874844 5.7000852104152874844 y final -7.7039070174541386393 7.7039070174541386393 z final -5.6808422937630815852 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7000852104152874844 5.7000852104152874844 y final -7.7039070174541386393 7.7039070174541386393 z final -5.6808422937630815852 5.6808422937630815852 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7000852104152874844 5.7000852104152874844 y final -7.7039070174541386393 7.7039070174541386393 z final -5.6808422937630815852 5.6808422937630815852 xy final 0.040262752337087294452 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7000852104152874844 5.7000852104152874844 y final -7.7039070174541386393 7.7039070174541386393 z final -5.6808422937630815852 5.6808422937630815852 xy final 0.040262752337087294452 xz final 0.91802188157120045986 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7000852104152874844 5.7000852104152874844 y final -7.7039070174541386393 7.7039070174541386393 z final -5.6808422937630815852 5.6808422937630815852 xy final 0.040262752337087294452 xz final 0.91802188157120045986 yz final -0.079269068084499974547 remap Changing box ... triclinic box = (-5.7000852 -7.7019878 -5.679427) to (5.7000852 7.7019878 5.679427) with tilt (0.040252722 0.91779318 -0.07924932) triclinic box = (-5.7000852 -7.703907 -5.679427) to (5.7000852 7.703907 5.679427) with tilt (0.040252722 0.91779318 -0.07924932) triclinic box = (-5.7000852 -7.703907 -5.6808423) to (5.7000852 7.703907 5.6808423) with tilt (0.040252722 0.91779318 -0.07924932) triclinic box = (-5.7000852 -7.703907 -5.6808423) to (5.7000852 7.703907 5.6808423) with tilt (0.040262752 0.91779318 -0.07924932) triclinic box = (-5.7000852 -7.703907 -5.6808423) to (5.7000852 7.703907 5.6808423) with tilt (0.040262752 0.91802188 -0.07924932) triclinic box = (-5.7000852 -7.703907 -5.6808423) to (5.7000852 7.703907 5.6808423) with tilt (0.040262752 0.91802188 -0.079269068) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29074607 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023072432 estimated relative force accuracy = 6.9481942e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1339 0.15452002 -1.84342 -12579.878 -14187.223 -8734.4417 -247.20713 -431.83245 542.33898 -42.510274 -12415.374 -14001.701 -8620.2237 -243.97447 -426.18549 535.24696 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105712 ave 105712 max 105712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105712 Ave neighs/atom = 550.58333 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7015052615389576474 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7015052615389576474 5.7015052615389576474 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7015052615389576474 5.7015052615389576474 y final -7.7058262768007876886 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7015052615389576474 5.7015052615389576474 y final -7.7058262768007876886 7.7058262768007876886 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7015052615389576474 5.7015052615389576474 y final -7.7058262768007876886 7.7058262768007876886 z final -5.6822575509364154911 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7015052615389576474 5.7015052615389576474 y final -7.7058262768007876886 7.7058262768007876886 z final -5.6822575509364154911 5.6822575509364154911 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7015052615389576474 5.7015052615389576474 y final -7.7058262768007876886 7.7058262768007876886 z final -5.6822575509364154911 5.6822575509364154911 xy final 0.040272782918137885189 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7015052615389576474 5.7015052615389576474 y final -7.7058262768007876886 7.7058262768007876886 z final -5.6822575509364154911 5.6822575509364154911 xy final 0.040272782918137885189 xz final 0.91825058657408309415 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7015052615389576474 5.7015052615389576474 y final -7.7058262768007876886 7.7058262768007876886 z final -5.6822575509364154911 5.6822575509364154911 xy final 0.040272782918137885189 xz final 0.91825058657408309415 yz final -0.07928881623300132464 remap Changing box ... triclinic box = (-5.7015053 -7.703907 -5.6808423) to (5.7015053 7.703907 5.6808423) with tilt (0.040262752 0.91802188 -0.079269068) triclinic box = (-5.7015053 -7.7058263 -5.6808423) to (5.7015053 7.7058263 5.6808423) with tilt (0.040262752 0.91802188 -0.079269068) triclinic box = (-5.7015053 -7.7058263 -5.6822576) to (5.7015053 7.7058263 5.6822576) with tilt (0.040262752 0.91802188 -0.079269068) triclinic box = (-5.7015053 -7.7058263 -5.6822576) to (5.7015053 7.7058263 5.6822576) with tilt (0.040272783 0.91802188 -0.079269068) triclinic box = (-5.7015053 -7.7058263 -5.6822576) to (5.7015053 7.7058263 5.6822576) with tilt (0.040272783 0.91825059 -0.079269068) triclinic box = (-5.7015053 -7.7058263 -5.6822576) to (5.7015053 7.7058263 5.6822576) with tilt (0.040272783 0.91825059 -0.079288816) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2907335 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023088349 estimated relative force accuracy = 6.9529877e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1339 0.16553173 -1.8433598 -13463.585 -15082.07 -9394.7528 -248.85279 -507.06717 546.22185 -42.508888 -13287.525 -14884.846 -9271.9001 -245.59861 -500.43638 539.07905 Loop time of 4.7e-07 on 1 procs for 0 steps with 192 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 | | 4.7e-07 | | |100.00 Nlocal: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105628 ave 105628 max 105628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105628 Ave neighs/atom = 550.14583 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7029253126626295867 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7029253126626295867 5.7029253126626295867 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7029253126626295867 5.7029253126626295867 y final -7.7077455361474385143 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7029253126626295867 5.7029253126626295867 y final -7.7077455361474385143 7.7077455361474385143 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7029253126626295867 5.7029253126626295867 y final -7.7077455361474385143 7.7077455361474385143 z final -5.6836728081097502852 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7029253126626295867 5.7029253126626295867 y final -7.7077455361474385143 7.7077455361474385143 z final -5.6836728081097502852 5.6836728081097502852 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7029253126626295867 5.7029253126626295867 y final -7.7077455361474385143 7.7077455361474385143 z final -5.6836728081097502852 5.6836728081097502852 xy final 0.040282813499188482864 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7029253126626295867 5.7029253126626295867 y final -7.7077455361474385143 7.7077455361474385143 z final -5.6836728081097502852 5.6836728081097502852 xy final 0.040282813499188482864 xz final 0.91847929157696583946 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7029253126626295867 5.7029253126626295867 y final -7.7077455361474385143 7.7077455361474385143 z final -5.6836728081097502852 5.6836728081097502852 xy final 0.040282813499188482864 xz final 0.91847929157696583946 yz final -0.079308564381502702489 remap Changing box ... triclinic box = (-5.7029253 -7.7058263 -5.6822576) to (5.7029253 7.7058263 5.6822576) with tilt (0.040272783 0.91825059 -0.079288816) triclinic box = (-5.7029253 -7.7077455 -5.6822576) to (5.7029253 7.7077455 5.6822576) with tilt (0.040272783 0.91825059 -0.079288816) triclinic box = (-5.7029253 -7.7077455 -5.6836728) to (5.7029253 7.7077455 5.6836728) with tilt (0.040272783 0.91825059 -0.079288816) triclinic box = (-5.7029253 -7.7077455 -5.6836728) to (5.7029253 7.7077455 5.6836728) with tilt (0.040282813 0.91825059 -0.079288816) triclinic box = (-5.7029253 -7.7077455 -5.6836728) to (5.7029253 7.7077455 5.6836728) with tilt (0.040282813 0.91847929 -0.079288816) triclinic box = (-5.7029253 -7.7077455 -5.6836728) to (5.7029253 7.7077455 5.6836728) with tilt (0.040282813 0.91847929 -0.079308564) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29072094 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023104275 estimated relative force accuracy = 6.9577839e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1339 0.17654429 -1.8432944 -14344.498 -15974.779 -10051.898 -250.38738 -581.67785 550.21079 -42.507378 -14156.919 -15765.881 -9920.4523 -247.11313 -574.0714 543.01583 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105552 ave 105552 max 105552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105552 Ave neighs/atom = 549.75 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7043453637863006378 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7043453637863006378 5.7043453637863006378 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7043453637863006378 5.7043453637863006378 y final -7.7096647954940893399 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7043453637863006378 5.7043453637863006378 y final -7.7096647954940893399 7.7096647954940893399 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7043453637863006378 5.7043453637863006378 y final -7.7096647954940893399 7.7096647954940893399 z final -5.685088065283084191 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7043453637863006378 5.7043453637863006378 y final -7.7096647954940893399 7.7096647954940893399 z final -5.685088065283084191 5.685088065283084191 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7043453637863006378 5.7043453637863006378 y final -7.7096647954940893399 7.7096647954940893399 z final -5.685088065283084191 5.685088065283084191 xy final 0.04029284408023908054 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7043453637863006378 5.7043453637863006378 y final -7.7096647954940893399 7.7096647954940893399 z final -5.685088065283084191 5.685088065283084191 xy final 0.04029284408023908054 xz final 0.91870799657984858477 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7043453637863006378 5.7043453637863006378 y final -7.7096647954940893399 7.7096647954940893399 z final -5.685088065283084191 5.685088065283084191 xy final 0.04029284408023908054 xz final 0.91870799657984858477 yz final -0.079328312530004080338 remap Changing box ... triclinic box = (-5.7043454 -7.7077455 -5.6836728) to (5.7043454 7.7077455 5.6836728) with tilt (0.040282813 0.91847929 -0.079308564) triclinic box = (-5.7043454 -7.7096648 -5.6836728) to (5.7043454 7.7096648 5.6836728) with tilt (0.040282813 0.91847929 -0.079308564) triclinic box = (-5.7043454 -7.7096648 -5.6850881) to (5.7043454 7.7096648 5.6850881) with tilt (0.040282813 0.91847929 -0.079308564) triclinic box = (-5.7043454 -7.7096648 -5.6850881) to (5.7043454 7.7096648 5.6850881) with tilt (0.040292844 0.91847929 -0.079308564) triclinic box = (-5.7043454 -7.7096648 -5.6850881) to (5.7043454 7.7096648 5.6850881) with tilt (0.040292844 0.918708 -0.079308564) triclinic box = (-5.7043454 -7.7096648 -5.6850881) to (5.7043454 7.7096648 5.6850881) with tilt (0.040292844 0.918708 -0.079328313) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29070837 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023120211 estimated relative force accuracy = 6.9625828e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1339 0.18755862 -1.8432228 -15223.332 -16864.219 -10707.001 -252.31628 -657.27985 555.31665 -42.505727 -15024.261 -16643.69 -10566.989 -249.01681 -648.68477 548.05492 Loop time of 4.71e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105512 ave 105512 max 105512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105512 Ave neighs/atom = 549.54167 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7057654149099708007 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7057654149099708007 5.7057654149099708007 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7057654149099708007 5.7057654149099708007 y final -7.7115840548407383892 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7057654149099708007 5.7057654149099708007 y final -7.7115840548407383892 7.7115840548407383892 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7057654149099708007 5.7057654149099708007 y final -7.7115840548407383892 7.7115840548407383892 z final -5.6865033224564180969 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7057654149099708007 5.7057654149099708007 y final -7.7115840548407383892 7.7115840548407383892 z final -5.6865033224564180969 5.6865033224564180969 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7057654149099708007 5.7057654149099708007 y final -7.7115840548407383892 7.7115840548407383892 z final -5.6865033224564180969 5.6865033224564180969 xy final 0.040302874661289671276 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7057654149099708007 5.7057654149099708007 y final -7.7115840548407383892 7.7115840548407383892 z final -5.6865033224564180969 5.6865033224564180969 xy final 0.040302874661289671276 xz final 0.91893670158273121906 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7057654149099708007 5.7057654149099708007 y final -7.7115840548407383892 7.7115840548407383892 z final -5.6865033224564180969 5.6865033224564180969 xy final 0.040302874661289671276 xz final 0.91893670158273121906 yz final -0.07934806067850544431 remap Changing box ... triclinic box = (-5.7057654 -7.7096648 -5.6850881) to (5.7057654 7.7096648 5.6850881) with tilt (0.040292844 0.918708 -0.079328313) triclinic box = (-5.7057654 -7.7115841 -5.6850881) to (5.7057654 7.7115841 5.6850881) with tilt (0.040292844 0.918708 -0.079328313) triclinic box = (-5.7057654 -7.7115841 -5.6865033) to (5.7057654 7.7115841 5.6865033) with tilt (0.040292844 0.918708 -0.079328313) triclinic box = (-5.7057654 -7.7115841 -5.6865033) to (5.7057654 7.7115841 5.6865033) with tilt (0.040302875 0.918708 -0.079328313) triclinic box = (-5.7057654 -7.7115841 -5.6865033) to (5.7057654 7.7115841 5.6865033) with tilt (0.040302875 0.9189367 -0.079328313) triclinic box = (-5.7057654 -7.7115841 -5.6865033) to (5.7057654 7.7115841 5.6865033) with tilt (0.040302875 0.9189367 -0.079348061) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29069581 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023136155 estimated relative force accuracy = 6.9673844e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1339 0.19857403 -1.8431457 -16099.665 -17749.936 -11359.878 -254.06411 -732.95368 560.77583 -42.503949 -15889.134 -17517.825 -11211.328 -250.74178 -723.36904 553.44271 Loop time of 4.51e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105480 ave 105480 max 105480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105480 Ave neighs/atom = 549.375 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7071854660336427401 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7071854660336427401 5.7071854660336427401 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7071854660336427401 5.7071854660336427401 y final -7.7135033141873892149 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7071854660336427401 5.7071854660336427401 y final -7.7135033141873892149 7.7135033141873892149 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7071854660336427401 5.7071854660336427401 y final -7.7135033141873892149 7.7135033141873892149 z final -5.6879185796297520028 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7071854660336427401 5.7071854660336427401 y final -7.7135033141873892149 7.7135033141873892149 z final -5.6879185796297520028 5.6879185796297520028 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7071854660336427401 5.7071854660336427401 y final -7.7135033141873892149 7.7135033141873892149 z final -5.6879185796297520028 5.6879185796297520028 xy final 0.040312905242340268952 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7071854660336427401 5.7071854660336427401 y final -7.7135033141873892149 7.7135033141873892149 z final -5.6879185796297520028 5.6879185796297520028 xy final 0.040312905242340268952 xz final 0.91916540658561396437 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7071854660336427401 5.7071854660336427401 y final -7.7135033141873892149 7.7135033141873892149 z final -5.6879185796297520028 5.6879185796297520028 xy final 0.040312905242340268952 xz final 0.91916540658561396437 yz final -0.079367808827006822159 remap Changing box ... triclinic box = (-5.7071855 -7.7115841 -5.6865033) to (5.7071855 7.7115841 5.6865033) with tilt (0.040302875 0.9189367 -0.079348061) triclinic box = (-5.7071855 -7.7135033 -5.6865033) to (5.7071855 7.7135033 5.6865033) with tilt (0.040302875 0.9189367 -0.079348061) triclinic box = (-5.7071855 -7.7135033 -5.6879186) to (5.7071855 7.7135033 5.6879186) with tilt (0.040302875 0.9189367 -0.079348061) triclinic box = (-5.7071855 -7.7135033 -5.6879186) to (5.7071855 7.7135033 5.6879186) with tilt (0.040312905 0.9189367 -0.079348061) triclinic box = (-5.7071855 -7.7135033 -5.6879186) to (5.7071855 7.7135033 5.6879186) with tilt (0.040312905 0.91916541 -0.079348061) triclinic box = (-5.7071855 -7.7135033 -5.6879186) to (5.7071855 7.7135033 5.6879186) with tilt (0.040312905 0.91916541 -0.079367809) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2891693 grid = 15 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00026326495 estimated relative force accuracy = 7.9281458e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16038 5400 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.37 | 10.37 | 10.37 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 1339 0.20959045 -1.8430677 -16973.528 -18635.157 -12011.452 -255.87619 -807.80015 565.1806 -42.50215 -16751.57 -18391.47 -11854.381 -252.53017 -797.23676 557.78988 Loop time of 4.41e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105404 ave 105404 max 105404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105404 Ave neighs/atom = 548.97917 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.708605517157312903 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.708605517157312903 5.708605517157312903 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.708605517157312903 5.708605517157312903 y final -7.7154225735340382641 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.708605517157312903 5.708605517157312903 y final -7.7154225735340382641 7.7154225735340382641 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.708605517157312903 5.708605517157312903 y final -7.7154225735340382641 7.7154225735340382641 z final -5.6893338368030859087 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.708605517157312903 5.708605517157312903 y final -7.7154225735340382641 7.7154225735340382641 z final -5.6893338368030859087 5.6893338368030859087 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.708605517157312903 5.708605517157312903 y final -7.7154225735340382641 7.7154225735340382641 z final -5.6893338368030859087 5.6893338368030859087 xy final 0.040322935823390859689 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.708605517157312903 5.708605517157312903 y final -7.7154225735340382641 7.7154225735340382641 z final -5.6893338368030859087 5.6893338368030859087 xy final 0.040322935823390859689 xz final 0.91939411158849659866 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.708605517157312903 5.708605517157312903 y final -7.7154225735340382641 7.7154225735340382641 z final -5.6893338368030859087 5.6893338368030859087 xy final 0.040322935823390859689 xz final 0.91939411158849659866 yz final -0.079387556975508172252 remap Changing box ... triclinic box = (-5.7086055 -7.7135033 -5.6879186) to (5.7086055 7.7135033 5.6879186) with tilt (0.040312905 0.91916541 -0.079367809) triclinic box = (-5.7086055 -7.7154226 -5.6879186) to (5.7086055 7.7154226 5.6879186) with tilt (0.040312905 0.91916541 -0.079367809) triclinic box = (-5.7086055 -7.7154226 -5.6893338) to (5.7086055 7.7154226 5.6893338) with tilt (0.040312905 0.91916541 -0.079367809) triclinic box = (-5.7086055 -7.7154226 -5.6893338) to (5.7086055 7.7154226 5.6893338) with tilt (0.040322936 0.91916541 -0.079367809) triclinic box = (-5.7086055 -7.7154226 -5.6893338) to (5.7086055 7.7154226 5.6893338) with tilt (0.040322936 0.91939411 -0.079367809) triclinic box = (-5.7086055 -7.7154226 -5.6893338) to (5.7086055 7.7154226 5.6893338) with tilt (0.040322936 0.91939411 -0.079387557) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29067068 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023168071 estimated relative force accuracy = 6.9769958e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1339 0.22060849 -1.8429873 -17845.897 -19518.958 -12661.656 -257.39356 -882.98513 569.22949 -42.500298 -17612.531 -19263.714 -12496.083 -254.0277 -871.43857 561.78583 Loop time of 4.71e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105376 ave 105376 max 105376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105376 Ave neighs/atom = 548.83333 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(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 217.55163152111310865 found at scale 1 at step number 0 change_box all x final $(v_argminscale*v_xlo_orig) $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.6802044946838936568 $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.6802044946838936568 5.6802044946838936568 y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.6802044946838936568 5.6802044946838936568 y final -7.6770373866010341857 $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.6802044946838936568 5.6802044946838936568 y final -7.6770373866010341857 7.6770373866010341857 z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.6802044946838936568 5.6802044946838936568 y final -7.6770373866010341857 7.6770373866010341857 z final -5.6610286933364042383 $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.6802044946838936568 5.6802044946838936568 y final -7.6770373866010341857 7.6770373866010341857 z final -5.6610286933364042383 5.6610286933364042383 xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.6802044946838936568 5.6802044946838936568 y final -7.6770373866010341857 7.6770373866010341857 z final -5.6610286933364042383 5.6610286933364042383 xy final 0.040122324202378968627 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.6802044946838936568 5.6802044946838936568 y final -7.6770373866010341857 7.6770373866010341857 z final -5.6610286933364042383 5.6610286933364042383 xy final 0.040122324202378968627 xz final 0.91482001153084246958 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.6802044946838936568 5.6802044946838936568 y final -7.6770373866010341857 7.6770373866010341857 z final -5.6610286933364042383 5.6610286933364042383 xy final 0.040122324202378968627 xz final 0.91482001153084246958 yz final -0.078992594005480781805 remap Changing box ... triclinic box = (-5.6802045 -7.7154226 -5.6893338) to (5.6802045 7.7154226 5.6893338) with tilt (0.040322936 0.91939411 -0.079387557) triclinic box = (-5.6802045 -7.6770374 -5.6893338) to (5.6802045 7.6770374 5.6893338) with tilt (0.040322936 0.91939411 -0.079387557) triclinic box = (-5.6802045 -7.6770374 -5.6610287) to (5.6802045 7.6770374 5.6610287) with tilt (0.040322936 0.91939411 -0.079387557) triclinic box = (-5.6802045 -7.6770374 -5.6610287) to (5.6802045 7.6770374 5.6610287) with tilt (0.040122324 0.91939411 -0.079387557) triclinic box = (-5.6802045 -7.6770374 -5.6610287) to (5.6802045 7.6770374 5.6610287) with tilt (0.040122324 0.91482001 -0.079387557) triclinic box = (-5.6802045 -7.6770374 -5.6610287) to (5.6802045 7.6770374 5.6610287) with tilt (0.040122324 0.91482001 -0.078992594) # 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) = 0.29092213 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022850541 estimated relative force accuracy = 6.8813725e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1339 0 -1.8438444 40.708582 -1423.435 721.42385 -224.95481 629.39545 487.6977 -42.520062 40.176247 -1404.8211 711.98999 -222.01313 621.16501 481.32021 1353 0 -1.8438527 0.066466369 -0.71998361 1.4144505 -0.77332187 0.59474846 0.12860142 -42.520253 0.065597207 -0.71056857 1.3959541 -0.76320935 0.58697109 0.12691973 Loop time of 0.0909102 on 1 procs for 14 steps with 192 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 = -42.5200619403524 -42.5202526149258 -42.5202526149258 Force two-norm initial, final = 52.496722 0.043163907 Force max component initial, final = 40.471365 0.030543614 Final line search alpha, max atom move = 0.0008692515 2.6550082e-05 Iterations, force evaluations = 14 20 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048264 | 0.048264 | 0.048264 | 0.0 | 53.09 Bond | 0.00021489 | 0.00021489 | 0.00021489 | 0.0 | 0.24 Kspace | 0.014776 | 0.014776 | 0.014776 | 0.0 | 16.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046526 | 0.00046526 | 0.00046526 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6321e-05 | 1.6321e-05 | 1.6321e-05 | 0.0 | 0.02 Other | | 0.02717 | | | 29.89 Nlocal: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106848 ave 106848 max 106848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106848 Ave neighs/atom = 556.5 Ave special neighs/atom = 2.6666667 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) = 0.29091825 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022859301 estimated relative force accuracy = 6.8840107e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 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) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1353 0.035084811 -1.8438527 -0.34349805 -1.0733561 -0.27379568 -0.60830368 0.86707106 -0.0068902719 -42.520253 -0.33900622 -1.0593201 -0.27021533 -0.60034906 0.85573261 -0.0068001697 1407 0.0012912734 -1.8438597 377.99186 -1067.683 582.76342 -198.81671 580.94304 432.98417 -42.520415 373.04896 -1053.7212 575.14278 -196.21684 573.3462 427.32215 Loop time of 0.16795 on 1 procs for 54 steps with 192 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 = -42.5202526074393 -42.5204135456382 -42.5204146474528 Force two-norm initial, final = 7.7712761 0.22829579 Force max component initial, final = 0.80907496 0.029777472 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 54 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12735 | 0.12735 | 0.12735 | 0.0 | 75.83 Bond | 0.0005085 | 0.0005085 | 0.0005085 | 0.0 | 0.30 Kspace | 0.038537 | 0.038537 | 0.038537 | 0.0 | 22.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012152 | 0.0012152 | 0.0012152 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003348 | | | 0.20 Nlocal: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106872 ave 106872 max 106872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106872 Ave neighs/atom = 556.625 Ave special neighs/atom = 2.6666667 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 -5.6800466689486235339 variable xhi_orig string $(xhi) variable xhi_orig string 5.6800466689486235339 variable ylo_orig string $(ylo) variable ylo_orig string -7.671917535461260762 variable yhi_orig string $(yhi) variable yhi_orig string 7.671917535461260762 variable zlo_orig string $(zlo) variable zlo_orig string -5.6644176800804686422 variable zhi_orig string $(zhi) variable zhi_orig string 5.6644176800804686422 variable xy_orig string $(xy) variable xy_orig string 0.03533535794550699688 variable xz_orig string $(xz) variable xz_orig string 0.92526514743426191423 variable yz_orig string $(yz) variable yz_orig string -0.071682786422193847664 variable minpress string 1e99 variable currscale equal 1+v_scalestep*(v_stepnum) variable stepnum loop -20 20 variable scalestep string 2.5e-4 label startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6516464356038804695 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6516464356038804695 5.6516464356038804695 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6516464356038804695 5.6516464356038804695 y final -7.633557947783954134 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6516464356038804695 5.6516464356038804695 y final -7.633557947783954134 7.633557947783954134 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6516464356038804695 5.6516464356038804695 y final -7.633557947783954134 7.633557947783954134 z final -5.6360955916800659082 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6516464356038804695 5.6516464356038804695 y final -7.633557947783954134 7.633557947783954134 z final -5.6360955916800659082 5.6360955916800659082 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6516464356038804695 5.6516464356038804695 y final -7.633557947783954134 7.633557947783954134 z final -5.6360955916800659082 5.6360955916800659082 xy final 0.035158681155779462901 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6516464356038804695 5.6516464356038804695 y final -7.633557947783954134 7.633557947783954134 z final -5.6360955916800659082 5.6360955916800659082 xy final 0.035158681155779462901 xz final 0.92063882169709054804 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6516464356038804695 5.6516464356038804695 y final -7.633557947783954134 7.633557947783954134 z final -5.6360955916800659082 5.6360955916800659082 xy final 0.035158681155779462901 xz final 0.92063882169709054804 yz final -0.071324372490082874054 remap Changing box ... triclinic box = (-5.6516464 -7.6719175 -5.6644177) to (5.6516464 7.6719175 5.6644177) with tilt (0.035335358 0.92526515 -0.071682786) triclinic box = (-5.6516464 -7.6335579 -5.6644177) to (5.6516464 7.6335579 5.6644177) with tilt (0.035335358 0.92526515 -0.071682786) triclinic box = (-5.6516464 -7.6335579 -5.6360956) to (5.6516464 7.6335579 5.6360956) with tilt (0.035335358 0.92526515 -0.071682786) triclinic box = (-5.6516464 -7.6335579 -5.6360956) to (5.6516464 7.6335579 5.6360956) with tilt (0.035158681 0.92526515 -0.071682786) triclinic box = (-5.6516464 -7.6335579 -5.6360956) to (5.6516464 7.6335579 5.6360956) with tilt (0.035158681 0.92063882 -0.071682786) triclinic box = (-5.6516464 -7.6335579 -5.6360956) to (5.6516464 7.6335579 5.6360956) with tilt (0.035158681 0.92063882 -0.071324372) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29117012 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022545289 estimated relative force accuracy = 6.789447e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1407 0.21890632 -1.8430655 19284.491 17975.957 14815.294 -171.10965 2132.2984 362.33152 -42.502101 19032.313 17740.89 14621.558 -168.8721 2104.4149 357.59341 Loop time of 4.81e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6268 ave 6268 max 6268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108564 ave 108564 max 108564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108564 Ave neighs/atom = 565.4375 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 17131.587178953945113 variable argminscale string $(v_currscale) variable argminscale string 0.99499999999999999556 variable argminstep string $(v_stepnum) variable argminstep string -20 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6530664472711169566 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6530664472711169566 5.6530664472711169566 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6530664472711169566 5.6530664472711169566 y final -7.635475927167819421 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6530664472711169566 5.6530664472711169566 y final -7.635475927167819421 7.635475927167819421 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6530664472711169566 5.6530664472711169566 y final -7.635475927167819421 7.635475927167819421 z final -5.6375116961000859561 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6530664472711169566 5.6530664472711169566 y final -7.635475927167819421 7.635475927167819421 z final -5.6375116961000859561 5.6375116961000859561 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6530664472711169566 5.6530664472711169566 y final -7.635475927167819421 7.635475927167819421 z final -5.6375116961000859561 5.6375116961000859561 xy final 0.035167514995265838906 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6530664472711169566 5.6530664472711169566 y final -7.635475927167819421 7.635475927167819421 z final -5.6375116961000859561 5.6375116961000859561 xy final 0.035167514995265838906 xz final 0.9208701379839491219 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6530664472711169566 5.6530664472711169566 y final -7.635475927167819421 7.635475927167819421 z final -5.6375116961000859561 5.6375116961000859561 xy final 0.035167514995265838906 xz final 0.9208701379839491219 yz final -0.071342293186688429674 remap Changing box ... triclinic box = (-5.6530664 -7.6335579 -5.6360956) to (5.6530664 7.6335579 5.6360956) with tilt (0.035158681 0.92063882 -0.071324372) triclinic box = (-5.6530664 -7.6354759 -5.6360956) to (5.6530664 7.6354759 5.6360956) with tilt (0.035158681 0.92063882 -0.071324372) triclinic box = (-5.6530664 -7.6354759 -5.6375117) to (5.6530664 7.6354759 5.6375117) with tilt (0.035158681 0.92063882 -0.071324372) triclinic box = (-5.6530664 -7.6354759 -5.6375117) to (5.6530664 7.6354759 5.6375117) with tilt (0.035167515 0.92063882 -0.071324372) triclinic box = (-5.6530664 -7.6354759 -5.6375117) to (5.6530664 7.6354759 5.6375117) with tilt (0.035167515 0.92087014 -0.071324372) triclinic box = (-5.6530664 -7.6354759 -5.6375117) to (5.6530664 7.6354759 5.6375117) with tilt (0.035167515 0.92087014 -0.071342293) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28965762 grid = 15 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00025637045 estimated relative force accuracy = 7.7205201e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16038 5400 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.37 | 10.37 | 10.37 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 1407 0.20795159 -1.8431462 18314.159 17000.328 14082.1 -172.62155 2054.2518 366.16166 -42.503961 18074.669 16778.019 13897.952 -170.36423 2027.3889 361.37346 Loop time of 4.51e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6268 ave 6268 max 6268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108476 ave 108476 max 108476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108476 Ave neighs/atom = 564.97917 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 16250.213423924575181 variable argminscale string $(v_currscale) variable argminscale string 0.99524999999999996803 variable argminstep string $(v_stepnum) variable argminstep string -19 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.65448645893835522 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.65448645893835522 5.65448645893835522 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.65448645893835522 5.65448645893835522 y final -7.6373939065516855962 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.65448645893835522 5.65448645893835522 y final -7.6373939065516855962 7.6373939065516855962 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.65448645893835522 5.65448645893835522 y final -7.6373939065516855962 7.6373939065516855962 z final -5.6389278005201068922 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.65448645893835522 5.65448645893835522 y final -7.6373939065516855962 7.6373939065516855962 z final -5.6389278005201068922 5.6389278005201068922 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.65448645893835522 5.65448645893835522 y final -7.6373939065516855962 7.6373939065516855962 z final -5.6389278005201068922 5.6389278005201068922 xy final 0.035176348834752214911 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.65448645893835522 5.65448645893835522 y final -7.6373939065516855962 7.6373939065516855962 z final -5.6389278005201068922 5.6389278005201068922 xy final 0.035176348834752214911 xz final 0.92110145427080780678 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.65448645893835522 5.65448645893835522 y final -7.6373939065516855962 7.6373939065516855962 z final -5.6389278005201068922 5.6389278005201068922 xy final 0.035176348834752214911 xz final 0.92110145427080780678 yz final -0.071360213883293985293 remap Changing box ... triclinic box = (-5.6544865 -7.6354759 -5.6375117) to (5.6544865 7.6354759 5.6375117) with tilt (0.035167515 0.92087014 -0.071342293) triclinic box = (-5.6544865 -7.6373939 -5.6375117) to (5.6544865 7.6373939 5.6375117) with tilt (0.035167515 0.92087014 -0.071342293) triclinic box = (-5.6544865 -7.6373939 -5.6389278) to (5.6544865 7.6373939 5.6389278) with tilt (0.035167515 0.92087014 -0.071342293) triclinic box = (-5.6544865 -7.6373939 -5.6389278) to (5.6544865 7.6373939 5.6389278) with tilt (0.035176349 0.92087014 -0.071342293) triclinic box = (-5.6544865 -7.6373939 -5.6389278) to (5.6544865 7.6373939 5.6389278) with tilt (0.035176349 0.92110145 -0.071342293) triclinic box = (-5.6544865 -7.6373939 -5.6389278) to (5.6544865 7.6373939 5.6389278) with tilt (0.035176349 0.92110145 -0.071360214) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29114491 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022576528 estimated relative force accuracy = 6.7988543e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1407 0.19699464 -1.8432214 17346.5 16026.777 13351.465 -174.02615 1976.4206 370.00525 -42.505696 17119.664 15817.199 13176.871 -171.75045 1950.5755 365.16679 Loop time of 4.41e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6268 ave 6268 max 6268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108344 ave 108344 max 108344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108344 Ave neighs/atom = 564.29167 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 15371.244710240394852 variable argminscale string $(v_currscale) variable argminscale string 0.99550000000000005151 variable argminstep string $(v_stepnum) variable argminstep string -18 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6559064706055917071 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6559064706055917071 5.6559064706055917071 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6559064706055917071 5.6559064706055917071 y final -7.6393118859355508832 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6559064706055917071 5.6559064706055917071 y final -7.6393118859355508832 7.6393118859355508832 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6559064706055917071 5.6559064706055917071 y final -7.6393118859355508832 7.6393118859355508832 z final -5.6403439049401269401 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6559064706055917071 5.6559064706055917071 y final -7.6393118859355508832 7.6393118859355508832 z final -5.6403439049401269401 5.6403439049401269401 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6559064706055917071 5.6559064706055917071 y final -7.6393118859355508832 7.6393118859355508832 z final -5.6403439049401269401 5.6403439049401269401 xy final 0.035185182674238590916 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6559064706055917071 5.6559064706055917071 y final -7.6393118859355508832 7.6393118859355508832 z final -5.6403439049401269401 5.6403439049401269401 xy final 0.035185182674238590916 xz final 0.92133277055766626962 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6559064706055917071 5.6559064706055917071 y final -7.6393118859355508832 7.6393118859355508832 z final -5.6403439049401269401 5.6403439049401269401 xy final 0.035185182674238590916 xz final 0.92133277055766626962 yz final -0.071378134579899527035 remap Changing box ... triclinic box = (-5.6559065 -7.6373939 -5.6389278) to (5.6559065 7.6373939 5.6389278) with tilt (0.035176349 0.92110145 -0.071360214) triclinic box = (-5.6559065 -7.6393119 -5.6389278) to (5.6559065 7.6393119 5.6389278) with tilt (0.035176349 0.92110145 -0.071360214) triclinic box = (-5.6559065 -7.6393119 -5.6403439) to (5.6559065 7.6393119 5.6403439) with tilt (0.035176349 0.92110145 -0.071360214) triclinic box = (-5.6559065 -7.6393119 -5.6403439) to (5.6559065 7.6393119 5.6403439) with tilt (0.035185183 0.92110145 -0.071360214) triclinic box = (-5.6559065 -7.6393119 -5.6403439) to (5.6559065 7.6393119 5.6403439) with tilt (0.035185183 0.92133277 -0.071360214) triclinic box = (-5.6559065 -7.6393119 -5.6403439) to (5.6559065 7.6393119 5.6403439) with tilt (0.035185183 0.92133277 -0.071378135) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29113231 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022592161 estimated relative force accuracy = 6.8035621e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1407 0.18603625 -1.8432933 16381.268 15055.982 12622.953 -175.35645 1898.1809 373.64737 -42.507354 16167.054 14859.099 12457.886 -173.06336 1873.3589 368.76128 Loop time of 4.71e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6268 ave 6268 max 6268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108236 ave 108236 max 108236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108236 Ave neighs/atom = 563.72917 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 14494.679836007195263 variable argminscale string $(v_currscale) variable argminscale string 0.99575000000000002398 variable argminstep string $(v_stepnum) variable argminstep string -17 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6573264822728290824 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6573264822728290824 5.6573264822728290824 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6573264822728290824 5.6573264822728290824 y final -7.641229865319415282 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6573264822728290824 5.6573264822728290824 y final -7.641229865319415282 7.641229865319415282 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6573264822728290824 5.6573264822728290824 y final -7.641229865319415282 7.641229865319415282 z final -5.6417600093601469879 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6573264822728290824 5.6573264822728290824 y final -7.641229865319415282 7.641229865319415282 z final -5.6417600093601469879 5.6417600093601469879 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6573264822728290824 5.6573264822728290824 y final -7.641229865319415282 7.641229865319415282 z final -5.6417600093601469879 5.6417600093601469879 xy final 0.035194016513724966921 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6573264822728290824 5.6573264822728290824 y final -7.641229865319415282 7.641229865319415282 z final -5.6417600093601469879 5.6417600093601469879 xy final 0.035194016513724966921 xz final 0.92156408684452484348 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6573264822728290824 5.6573264822728290824 y final -7.641229865319415282 7.641229865319415282 z final -5.6417600093601469879 5.6417600093601469879 xy final 0.035194016513724966921 xz final 0.92156408684452484348 yz final -0.071396055276505068776 remap Changing box ... triclinic box = (-5.6573265 -7.6393119 -5.6403439) to (5.6573265 7.6393119 5.6403439) with tilt (0.035185183 0.92133277 -0.071378135) triclinic box = (-5.6573265 -7.6412299 -5.6403439) to (5.6573265 7.6412299 5.6403439) with tilt (0.035185183 0.92133277 -0.071378135) triclinic box = (-5.6573265 -7.6412299 -5.64176) to (5.6573265 7.6412299 5.64176) with tilt (0.035185183 0.92133277 -0.071378135) triclinic box = (-5.6573265 -7.6412299 -5.64176) to (5.6573265 7.6412299 5.64176) with tilt (0.035194017 0.92133277 -0.071378135) triclinic box = (-5.6573265 -7.6412299 -5.64176) to (5.6573265 7.6412299 5.64176) with tilt (0.035194017 0.92156409 -0.071378135) triclinic box = (-5.6573265 -7.6412299 -5.64176) to (5.6573265 7.6412299 5.64176) with tilt (0.035194017 0.92156409 -0.071396055) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29111971 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022607802 estimated relative force accuracy = 6.8082726e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1407 0.17507693 -1.843361 15418.767 14087.663 11896.368 -176.73372 1820.2493 377.40483 -42.508915 15217.14 13903.442 11740.802 -174.42262 1796.4464 372.46961 Loop time of 4.81e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6268 ave 6268 max 6268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108168 ave 108168 max 108168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108168 Ave neighs/atom = 563.375 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 13620.461347453307098 variable argminscale string $(v_currscale) variable argminscale string 0.99599999999999999645 variable argminstep string $(v_stepnum) variable argminstep string -16 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6587464939400664576 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6587464939400664576 5.6587464939400664576 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6587464939400664576 5.6587464939400664576 y final -7.643147844703280569 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6587464939400664576 5.6587464939400664576 y final -7.643147844703280569 7.643147844703280569 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6587464939400664576 5.6587464939400664576 y final -7.643147844703280569 7.643147844703280569 z final -5.6431761137801670358 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6587464939400664576 5.6587464939400664576 y final -7.643147844703280569 7.643147844703280569 z final -5.6431761137801670358 5.6431761137801670358 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6587464939400664576 5.6587464939400664576 y final -7.643147844703280569 7.643147844703280569 z final -5.6431761137801670358 5.6431761137801670358 xy final 0.035202850353211342926 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6587464939400664576 5.6587464939400664576 y final -7.643147844703280569 7.643147844703280569 z final -5.6431761137801670358 5.6431761137801670358 xy final 0.035202850353211342926 xz final 0.92179540313138341734 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6587464939400664576 5.6587464939400664576 y final -7.643147844703280569 7.643147844703280569 z final -5.6431761137801670358 5.6431761137801670358 xy final 0.035202850353211342926 xz final 0.92179540313138341734 yz final -0.071413975973110624396 remap Changing box ... triclinic box = (-5.6587465 -7.6412299 -5.64176) to (5.6587465 7.6412299 5.64176) with tilt (0.035194017 0.92156409 -0.071396055) triclinic box = (-5.6587465 -7.6431478 -5.64176) to (5.6587465 7.6431478 5.64176) with tilt (0.035194017 0.92156409 -0.071396055) triclinic box = (-5.6587465 -7.6431478 -5.6431761) to (5.6587465 7.6431478 5.6431761) with tilt (0.035194017 0.92156409 -0.071396055) triclinic box = (-5.6587465 -7.6431478 -5.6431761) to (5.6587465 7.6431478 5.6431761) with tilt (0.03520285 0.92156409 -0.071396055) triclinic box = (-5.6587465 -7.6431478 -5.6431761) to (5.6587465 7.6431478 5.6431761) with tilt (0.03520285 0.9217954 -0.071396055) triclinic box = (-5.6587465 -7.6431478 -5.6431761) to (5.6587465 7.6431478 5.6431761) with tilt (0.03520285 0.9217954 -0.071413976) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29110711 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022623453 estimated relative force accuracy = 6.8129858e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1407 0.16411542 -1.8434242 14458.942 13121.892 11172.556 -178.29711 1742.4566 380.92983 -42.510372 14269.866 12950.301 11026.455 -175.96557 1719.6709 375.94851 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6268 ave 6268 max 6268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108072 ave 108072 max 108072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108072 Ave neighs/atom = 562.875 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 12748.873871116684313 variable argminscale string $(v_currscale) variable argminscale string 0.99624999999999996891 variable argminstep string $(v_stepnum) variable argminstep string -15 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6601665056073038329 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6601665056073038329 5.6601665056073038329 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6601665056073038329 5.6601665056073038329 y final -7.6450658240871467441 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6601665056073038329 5.6601665056073038329 y final -7.6450658240871467441 7.6450658240871467441 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6601665056073038329 5.6601665056073038329 y final -7.6450658240871467441 7.6450658240871467441 z final -5.6445922182001870837 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6601665056073038329 5.6601665056073038329 y final -7.6450658240871467441 7.6450658240871467441 z final -5.6445922182001870837 5.6445922182001870837 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6601665056073038329 5.6601665056073038329 y final -7.6450658240871467441 7.6450658240871467441 z final -5.6445922182001870837 5.6445922182001870837 xy final 0.03521168419269772587 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6601665056073038329 5.6601665056073038329 y final -7.6450658240871467441 7.6450658240871467441 z final -5.6445922182001870837 5.6445922182001870837 xy final 0.03521168419269772587 xz final 0.9220267194182419912 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6601665056073038329 5.6601665056073038329 y final -7.6450658240871467441 7.6450658240871467441 z final -5.6445922182001870837 5.6445922182001870837 xy final 0.03521168419269772587 xz final 0.9220267194182419912 yz final -0.071431896669716166137 remap Changing box ... triclinic box = (-5.6601665 -7.6431478 -5.6431761) to (5.6601665 7.6431478 5.6431761) with tilt (0.03520285 0.9217954 -0.071413976) triclinic box = (-5.6601665 -7.6450658 -5.6431761) to (5.6601665 7.6450658 5.6431761) with tilt (0.03520285 0.9217954 -0.071413976) triclinic box = (-5.6601665 -7.6450658 -5.6445922) to (5.6601665 7.6450658 5.6445922) with tilt (0.03520285 0.9217954 -0.071413976) triclinic box = (-5.6601665 -7.6450658 -5.6445922) to (5.6601665 7.6450658 5.6445922) with tilt (0.035211684 0.9217954 -0.071413976) triclinic box = (-5.6601665 -7.6450658 -5.6445922) to (5.6601665 7.6450658 5.6445922) with tilt (0.035211684 0.92202672 -0.071413976) triclinic box = (-5.6601665 -7.6450658 -5.6445922) to (5.6601665 7.6450658 5.6445922) with tilt (0.035211684 0.92202672 -0.071431897) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29109452 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022639113 estimated relative force accuracy = 6.8177017e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1407 0.15315317 -1.8434827 13502.309 12158.826 10450.808 -179.28822 1664.7853 384.8441 -42.511721 13325.743 11999.828 10314.146 -176.94372 1643.0154 379.8116 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6268 ave 6268 max 6268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107960 ave 107960 max 107960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107960 Ave neighs/atom = 562.29167 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11879.905478549802865 variable argminscale string $(v_currscale) variable argminscale string 0.9965000000000000524 variable argminstep string $(v_stepnum) variable argminstep string -14 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.66158651727454032 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.66158651727454032 5.66158651727454032 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.66158651727454032 5.66158651727454032 y final -7.6469838034710120311 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.66158651727454032 5.66158651727454032 y final -7.6469838034710120311 7.6469838034710120311 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.66158651727454032 5.66158651727454032 y final -7.6469838034710120311 7.6469838034710120311 z final -5.6460083226202071316 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.66158651727454032 5.66158651727454032 y final -7.6469838034710120311 7.6469838034710120311 z final -5.6460083226202071316 5.6460083226202071316 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.66158651727454032 5.66158651727454032 y final -7.6469838034710120311 7.6469838034710120311 z final -5.6460083226202071316 5.6460083226202071316 xy final 0.035220518032184101875 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.66158651727454032 5.66158651727454032 y final -7.6469838034710120311 7.6469838034710120311 z final -5.6460083226202071316 5.6460083226202071316 xy final 0.035220518032184101875 xz final 0.92225803570510056506 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.66158651727454032 5.66158651727454032 y final -7.6469838034710120311 7.6469838034710120311 z final -5.6460083226202071316 5.6460083226202071316 xy final 0.035220518032184101875 xz final 0.92225803570510056506 yz final -0.071449817366321721757 remap Changing box ... triclinic box = (-5.6615865 -7.6450658 -5.6445922) to (5.6615865 7.6450658 5.6445922) with tilt (0.035211684 0.92202672 -0.071431897) triclinic box = (-5.6615865 -7.6469838 -5.6445922) to (5.6615865 7.6469838 5.6445922) with tilt (0.035211684 0.92202672 -0.071431897) triclinic box = (-5.6615865 -7.6469838 -5.6460083) to (5.6615865 7.6469838 5.6460083) with tilt (0.035211684 0.92202672 -0.071431897) triclinic box = (-5.6615865 -7.6469838 -5.6460083) to (5.6615865 7.6469838 5.6460083) with tilt (0.035220518 0.92202672 -0.071431897) triclinic box = (-5.6615865 -7.6469838 -5.6460083) to (5.6615865 7.6469838 5.6460083) with tilt (0.035220518 0.92225804 -0.071431897) triclinic box = (-5.6615865 -7.6469838 -5.6460083) to (5.6615865 7.6469838 5.6460083) with tilt (0.035220518 0.92225804 -0.071449817) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29108192 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022654782 estimated relative force accuracy = 6.8224204e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1407 0.14218891 -1.8435367 12547.908 11198.181 9731.7483 -180.72838 1587.0573 388.25797 -42.512966 12383.823 11051.745 9604.4888 -178.36505 1566.3037 383.18083 Loop time of 4.81e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6170 ave 6170 max 6170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107904 ave 107904 max 107904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107904 Ave neighs/atom = 562 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11013.352192482143437 variable argminscale string $(v_currscale) variable argminscale string 0.99675000000000002487 variable argminstep string $(v_stepnum) variable argminstep string -13 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6630065289417776953 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6630065289417776953 5.6630065289417776953 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6630065289417776953 5.6630065289417776953 y final -7.6489017828548773181 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6630065289417776953 5.6630065289417776953 y final -7.6489017828548773181 7.6489017828548773181 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6630065289417776953 5.6630065289417776953 y final -7.6489017828548773181 7.6489017828548773181 z final -5.6474244270402271795 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6630065289417776953 5.6630065289417776953 y final -7.6489017828548773181 7.6489017828548773181 z final -5.6474244270402271795 5.6474244270402271795 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6630065289417776953 5.6630065289417776953 y final -7.6489017828548773181 7.6489017828548773181 z final -5.6474244270402271795 5.6474244270402271795 xy final 0.03522935187167047788 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6630065289417776953 5.6630065289417776953 y final -7.6489017828548773181 7.6489017828548773181 z final -5.6474244270402271795 5.6474244270402271795 xy final 0.03522935187167047788 xz final 0.92248935199195913892 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6630065289417776953 5.6630065289417776953 y final -7.6489017828548773181 7.6489017828548773181 z final -5.6474244270402271795 5.6474244270402271795 xy final 0.03522935187167047788 xz final 0.92248935199195913892 yz final -0.071467738062927263498 remap Changing box ... triclinic box = (-5.6630065 -7.6469838 -5.6460083) to (5.6630065 7.6469838 5.6460083) with tilt (0.035220518 0.92225804 -0.071449817) triclinic box = (-5.6630065 -7.6489018 -5.6460083) to (5.6630065 7.6489018 5.6460083) with tilt (0.035220518 0.92225804 -0.071449817) triclinic box = (-5.6630065 -7.6489018 -5.6474244) to (5.6630065 7.6489018 5.6474244) with tilt (0.035220518 0.92225804 -0.071449817) triclinic box = (-5.6630065 -7.6489018 -5.6474244) to (5.6630065 7.6489018 5.6474244) with tilt (0.035229352 0.92225804 -0.071449817) triclinic box = (-5.6630065 -7.6489018 -5.6474244) to (5.6630065 7.6489018 5.6474244) with tilt (0.035229352 0.92248935 -0.071449817) triclinic box = (-5.6630065 -7.6489018 -5.6474244) to (5.6630065 7.6489018 5.6474244) with tilt (0.035229352 0.92248935 -0.071467738) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29106932 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002267046 estimated relative force accuracy = 6.8271417e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1407 0.13122405 -1.8435873 11596.069 10239.852 9014.6054 -182.34634 1509.1901 392.04264 -42.514134 11444.43 10105.948 8896.7238 -179.96184 1489.4548 386.916 Loop time of 4.81e-07 on 1 procs for 0 steps with 192 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 | | 4.81e-07 | | |100.00 Nlocal: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107832 ave 107832 max 107832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107832 Ave neighs/atom = 561.625 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10149.033890159123985 variable argminscale string $(v_currscale) variable argminscale string 0.99699999999999999734 variable argminstep string $(v_stepnum) variable argminstep string -12 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6644265406090150705 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6644265406090150705 5.6644265406090150705 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6644265406090150705 5.6644265406090150705 y final -7.6508197622387417169 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6644265406090150705 5.6644265406090150705 y final -7.6508197622387417169 7.6508197622387417169 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6644265406090150705 5.6644265406090150705 y final -7.6508197622387417169 7.6508197622387417169 z final -5.6488405314602472274 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6644265406090150705 5.6644265406090150705 y final -7.6508197622387417169 7.6508197622387417169 z final -5.6488405314602472274 5.6488405314602472274 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6644265406090150705 5.6644265406090150705 y final -7.6508197622387417169 7.6508197622387417169 z final -5.6488405314602472274 5.6488405314602472274 xy final 0.035238185711156853885 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6644265406090150705 5.6644265406090150705 y final -7.6508197622387417169 7.6508197622387417169 z final -5.6488405314602472274 5.6488405314602472274 xy final 0.035238185711156853885 xz final 0.92272066827881771278 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6644265406090150705 5.6644265406090150705 y final -7.6508197622387417169 7.6508197622387417169 z final -5.6488405314602472274 5.6488405314602472274 xy final 0.035238185711156853885 xz final 0.92272066827881771278 yz final -0.071485658759532819118 remap Changing box ... triclinic box = (-5.6644265 -7.6489018 -5.6474244) to (5.6644265 7.6489018 5.6474244) with tilt (0.035229352 0.92248935 -0.071467738) triclinic box = (-5.6644265 -7.6508198 -5.6474244) to (5.6644265 7.6508198 5.6474244) with tilt (0.035229352 0.92248935 -0.071467738) triclinic box = (-5.6644265 -7.6508198 -5.6488405) to (5.6644265 7.6508198 5.6488405) with tilt (0.035229352 0.92248935 -0.071467738) triclinic box = (-5.6644265 -7.6508198 -5.6488405) to (5.6644265 7.6508198 5.6488405) with tilt (0.035238186 0.92248935 -0.071467738) triclinic box = (-5.6644265 -7.6508198 -5.6488405) to (5.6644265 7.6508198 5.6488405) with tilt (0.035238186 0.92272067 -0.071467738) triclinic box = (-5.6644265 -7.6508198 -5.6488405) to (5.6644265 7.6508198 5.6488405) with tilt (0.035238186 0.92272067 -0.071485659) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28955432 grid = 15 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00025781968 estimated relative force accuracy = 7.7641631e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16038 5400 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.37 | 10.37 | 10.37 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 1407 0.12025896 -1.8436337 10647.071 9284.1959 8299.6641 -183.86849 1431.7632 395.65778 -42.515204 10507.842 9162.7889 8191.1316 -181.46409 1413.0404 390.48387 Loop time of 4.51e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107752 ave 107752 max 107752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107752 Ave neighs/atom = 561.20833 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9287.2543309755346854 variable argminscale string $(v_currscale) variable argminscale string 0.9972499999999999698 variable argminstep string $(v_stepnum) variable argminstep string -11 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6658465522762524458 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6658465522762524458 5.6658465522762524458 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6658465522762524458 5.6658465522762524458 y final -7.6527377416226078921 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6658465522762524458 5.6658465522762524458 y final -7.6527377416226078921 7.6527377416226078921 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6658465522762524458 5.6658465522762524458 y final -7.6527377416226078921 7.6527377416226078921 z final -5.6502566358802681634 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6658465522762524458 5.6658465522762524458 y final -7.6527377416226078921 7.6527377416226078921 z final -5.6502566358802681634 5.6502566358802681634 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6658465522762524458 5.6658465522762524458 y final -7.6527377416226078921 7.6527377416226078921 z final -5.6502566358802681634 5.6502566358802681634 xy final 0.03524701955064322989 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6658465522762524458 5.6658465522762524458 y final -7.6527377416226078921 7.6527377416226078921 z final -5.6502566358802681634 5.6502566358802681634 xy final 0.03524701955064322989 xz final 0.92295198456567628664 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6658465522762524458 5.6658465522762524458 y final -7.6527377416226078921 7.6527377416226078921 z final -5.6502566358802681634 5.6502566358802681634 xy final 0.03524701955064322989 xz final 0.92295198456567628664 yz final -0.071503579456138360859 remap Changing box ... triclinic box = (-5.6658466 -7.6508198 -5.6488405) to (5.6658466 7.6508198 5.6488405) with tilt (0.035238186 0.92272067 -0.071485659) triclinic box = (-5.6658466 -7.6527377 -5.6488405) to (5.6658466 7.6527377 5.6488405) with tilt (0.035238186 0.92272067 -0.071485659) triclinic box = (-5.6658466 -7.6527377 -5.6502566) to (5.6658466 7.6527377 5.6502566) with tilt (0.035238186 0.92272067 -0.071485659) triclinic box = (-5.6658466 -7.6527377 -5.6502566) to (5.6658466 7.6527377 5.6502566) with tilt (0.03524702 0.92272067 -0.071485659) triclinic box = (-5.6658466 -7.6527377 -5.6502566) to (5.6658466 7.6527377 5.6502566) with tilt (0.03524702 0.92295198 -0.071485659) triclinic box = (-5.6658466 -7.6527377 -5.6502566) to (5.6658466 7.6527377 5.6502566) with tilt (0.03524702 0.92295198 -0.071503579) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29104413 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022701843 estimated relative force accuracy = 6.8365926e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1407 0.10928989 -1.8436728 9700.2985 8331.4323 7587.9692 -184.76083 1353.5051 398.16628 -42.516104 9573.4503 8222.4844 7488.7433 -182.34476 1335.8057 392.95957 Loop time of 4.51e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107672 ave 107672 max 107672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107672 Ave neighs/atom = 560.79167 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8428.2259980811886635 variable argminscale string $(v_currscale) variable argminscale string 0.99750000000000005329 variable argminstep string $(v_stepnum) variable argminstep string -10 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6672665639434889329 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6672665639434889329 5.6672665639434889329 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6672665639434889329 5.6672665639434889329 y final -7.6546557210064731791 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6672665639434889329 5.6672665639434889329 y final -7.6546557210064731791 7.6546557210064731791 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6672665639434889329 5.6672665639434889329 y final -7.6546557210064731791 7.6546557210064731791 z final -5.6516727403002873231 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6672665639434889329 5.6672665639434889329 y final -7.6546557210064731791 7.6546557210064731791 z final -5.6516727403002873231 5.6516727403002873231 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6672665639434889329 5.6672665639434889329 y final -7.6546557210064731791 7.6546557210064731791 z final -5.6516727403002873231 5.6516727403002873231 xy final 0.035255853390129605895 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6672665639434889329 5.6672665639434889329 y final -7.6546557210064731791 7.6546557210064731791 z final -5.6516727403002873231 5.6516727403002873231 xy final 0.035255853390129605895 xz final 0.9231833008525348605 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6672665639434889329 5.6672665639434889329 y final -7.6546557210064731791 7.6546557210064731791 z final -5.6516727403002873231 5.6516727403002873231 xy final 0.035255853390129605895 xz final 0.9231833008525348605 yz final -0.071521500152743916479 remap Changing box ... triclinic box = (-5.6672666 -7.6527377 -5.6502566) to (5.6672666 7.6527377 5.6502566) with tilt (0.03524702 0.92295198 -0.071503579) triclinic box = (-5.6672666 -7.6546557 -5.6502566) to (5.6672666 7.6546557 5.6502566) with tilt (0.03524702 0.92295198 -0.071503579) triclinic box = (-5.6672666 -7.6546557 -5.6516727) to (5.6672666 7.6546557 5.6516727) with tilt (0.03524702 0.92295198 -0.071503579) triclinic box = (-5.6672666 -7.6546557 -5.6516727) to (5.6672666 7.6546557 5.6516727) with tilt (0.035255853 0.92295198 -0.071503579) triclinic box = (-5.6672666 -7.6546557 -5.6516727) to (5.6672666 7.6546557 5.6516727) with tilt (0.035255853 0.9231833 -0.071503579) triclinic box = (-5.6672666 -7.6546557 -5.6516727) to (5.6672666 7.6546557 5.6516727) with tilt (0.035255853 0.9231833 -0.0715215) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29103154 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022717548 estimated relative force accuracy = 6.8413222e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1407 0.098326779 -1.8437052 8757.5504 7382.1995 6879.1367 -185.64878 1275.5954 400.91447 -42.516852 8643.0302 7285.6645 6789.18 -183.2211 1258.9147 395.67182 Loop time of 4.71e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107572 ave 107572 max 107572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107572 Ave neighs/atom = 560.27083 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7572.6249202218559731 variable argminscale string $(v_currscale) variable argminscale string 0.99775000000000002576 variable argminstep string $(v_stepnum) variable argminstep string -9 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6686865756107263081 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6686865756107263081 5.6686865756107263081 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6686865756107263081 5.6686865756107263081 y final -7.6565737003903384661 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6686865756107263081 5.6686865756107263081 y final -7.6565737003903384661 7.6565737003903384661 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6686865756107263081 5.6686865756107263081 y final -7.6565737003903384661 7.6565737003903384661 z final -5.653088844720307371 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6686865756107263081 5.6686865756107263081 y final -7.6565737003903384661 7.6565737003903384661 z final -5.653088844720307371 5.653088844720307371 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6686865756107263081 5.6686865756107263081 y final -7.6565737003903384661 7.6565737003903384661 z final -5.653088844720307371 5.653088844720307371 xy final 0.0352646872296159819 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6686865756107263081 5.6686865756107263081 y final -7.6565737003903384661 7.6565737003903384661 z final -5.653088844720307371 5.653088844720307371 xy final 0.0352646872296159819 xz final 0.92341461713939343436 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6686865756107263081 5.6686865756107263081 y final -7.6565737003903384661 7.6565737003903384661 z final -5.653088844720307371 5.653088844720307371 xy final 0.0352646872296159819 xz final 0.92341461713939343436 yz final -0.07153942084934945822 remap Changing box ... triclinic box = (-5.6686866 -7.6546557 -5.6516727) to (5.6686866 7.6546557 5.6516727) with tilt (0.035255853 0.9231833 -0.0715215) triclinic box = (-5.6686866 -7.6565737 -5.6516727) to (5.6686866 7.6565737 5.6516727) with tilt (0.035255853 0.9231833 -0.0715215) triclinic box = (-5.6686866 -7.6565737 -5.6530888) to (5.6686866 7.6565737 5.6530888) with tilt (0.035255853 0.9231833 -0.0715215) triclinic box = (-5.6686866 -7.6565737 -5.6530888) to (5.6686866 7.6565737 5.6530888) with tilt (0.035264687 0.9231833 -0.0715215) triclinic box = (-5.6686866 -7.6565737 -5.6530888) to (5.6686866 7.6565737 5.6530888) with tilt (0.035264687 0.92341462 -0.0715215) triclinic box = (-5.6686866 -7.6565737 -5.6530888) to (5.6686866 7.6565737 5.6530888) with tilt (0.035264687 0.92341462 -0.071539421) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29101895 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022733262 estimated relative force accuracy = 6.8460545e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1407 0.0873933 -1.8437381 7816.4187 6433.9062 6170.9105 -187.0147 1197.9427 404.42717 -42.517611 7714.2055 6349.7717 6090.2151 -184.56915 1182.2775 399.13858 Loop time of 4.71e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107504 ave 107504 max 107504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107504 Ave neighs/atom = 559.91667 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6718.0641105937147586 variable argminscale string $(v_currscale) variable argminscale string 0.99799999999999999822 variable argminstep string $(v_stepnum) variable argminstep string -8 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6701065872779636834 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6701065872779636834 5.6701065872779636834 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6701065872779636834 5.6701065872779636834 y final -7.6584916797742037531 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6701065872779636834 5.6701065872779636834 y final -7.6584916797742037531 7.6584916797742037531 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6701065872779636834 5.6701065872779636834 y final -7.6584916797742037531 7.6584916797742037531 z final -5.6545049491403274189 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6701065872779636834 5.6701065872779636834 y final -7.6584916797742037531 7.6584916797742037531 z final -5.6545049491403274189 5.6545049491403274189 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6701065872779636834 5.6701065872779636834 y final -7.6584916797742037531 7.6584916797742037531 z final -5.6545049491403274189 5.6545049491403274189 xy final 0.035273521069102357905 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6701065872779636834 5.6701065872779636834 y final -7.6584916797742037531 7.6584916797742037531 z final -5.6545049491403274189 5.6545049491403274189 xy final 0.035273521069102357905 xz final 0.9236459334262518972 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6701065872779636834 5.6701065872779636834 y final -7.6584916797742037531 7.6584916797742037531 z final -5.6545049491403274189 5.6545049491403274189 xy final 0.035273521069102357905 xz final 0.9236459334262518972 yz final -0.071557341545954999962 remap Changing box ... triclinic box = (-5.6701066 -7.6565737 -5.6530888) to (5.6701066 7.6565737 5.6530888) with tilt (0.035264687 0.92341462 -0.071539421) triclinic box = (-5.6701066 -7.6584917 -5.6530888) to (5.6701066 7.6584917 5.6530888) with tilt (0.035264687 0.92341462 -0.071539421) triclinic box = (-5.6701066 -7.6584917 -5.6545049) to (5.6701066 7.6584917 5.6545049) with tilt (0.035264687 0.92341462 -0.071539421) triclinic box = (-5.6701066 -7.6584917 -5.6545049) to (5.6701066 7.6584917 5.6545049) with tilt (0.035273521 0.92341462 -0.071539421) triclinic box = (-5.6701066 -7.6584917 -5.6545049) to (5.6701066 7.6584917 5.6545049) with tilt (0.035273521 0.92364593 -0.071539421) triclinic box = (-5.6701066 -7.6584917 -5.6545049) to (5.6701066 7.6584917 5.6545049) with tilt (0.035273521 0.92364593 -0.071557342) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2895027 grid = 15 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00025854671 estimated relative force accuracy = 7.7860575e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16038 5400 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.37 | 10.37 | 10.37 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 1407 0.076458363 -1.8437659 6878.0265 5488.6855 5465.76 -188.17959 1120.8762 407.97854 -42.518251 6788.0844 5416.9114 5394.2857 -185.71881 1106.2188 402.64351 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107464 ave 107464 max 107464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107464 Ave neighs/atom = 559.70833 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5866.4271657682693331 variable argminscale string $(v_currscale) variable argminscale string 0.99824999999999997069 variable argminstep string $(v_stepnum) variable argminstep string -7 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6715265989452010587 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6715265989452010587 5.6715265989452010587 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6715265989452010587 5.6715265989452010587 y final -7.6604096591580690401 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6715265989452010587 5.6715265989452010587 y final -7.6604096591580690401 7.6604096591580690401 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6715265989452010587 5.6715265989452010587 y final -7.6604096591580690401 7.6604096591580690401 z final -5.6559210535603483549 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6715265989452010587 5.6715265989452010587 y final -7.6604096591580690401 7.6604096591580690401 z final -5.6559210535603483549 5.6559210535603483549 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6715265989452010587 5.6715265989452010587 y final -7.6604096591580690401 7.6604096591580690401 z final -5.6559210535603483549 5.6559210535603483549 xy final 0.035282354908588740849 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6715265989452010587 5.6715265989452010587 y final -7.6604096591580690401 7.6604096591580690401 z final -5.6559210535603483549 5.6559210535603483549 xy final 0.035282354908588740849 xz final 0.92387724971311058209 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6715265989452010587 5.6715265989452010587 y final -7.6604096591580690401 7.6604096591580690401 z final -5.6559210535603483549 5.6559210535603483549 xy final 0.035282354908588740849 xz final 0.92387724971311058209 yz final -0.071575262242560555581 remap Changing box ... triclinic box = (-5.6715266 -7.6584917 -5.6545049) to (5.6715266 7.6584917 5.6545049) with tilt (0.035273521 0.92364593 -0.071557342) triclinic box = (-5.6715266 -7.6604097 -5.6545049) to (5.6715266 7.6604097 5.6545049) with tilt (0.035273521 0.92364593 -0.071557342) triclinic box = (-5.6715266 -7.6604097 -5.6559211) to (5.6715266 7.6604097 5.6559211) with tilt (0.035273521 0.92364593 -0.071557342) triclinic box = (-5.6715266 -7.6604097 -5.6559211) to (5.6715266 7.6604097 5.6559211) with tilt (0.035282355 0.92364593 -0.071557342) triclinic box = (-5.6715266 -7.6604097 -5.6559211) to (5.6715266 7.6604097 5.6559211) with tilt (0.035282355 0.92387725 -0.071557342) triclinic box = (-5.6715266 -7.6604097 -5.6559211) to (5.6715266 7.6604097 5.6559211) with tilt (0.035282355 0.92387725 -0.071575262) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29099377 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022764718 estimated relative force accuracy = 6.8555272e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1407 0.065522115 -1.8437918 5941.3351 4544.8532 4761.885 -189.52252 1043.2603 411.42241 -42.51885 5863.6418 4485.4214 4699.6151 -187.04418 1029.6178 406.04235 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107348 ave 107348 max 107348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107348 Ave neighs/atom = 559.10417 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5016.2260893901066083 variable argminscale string $(v_currscale) variable argminscale string 0.99850000000000005418 variable argminstep string $(v_stepnum) variable argminstep string -6 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6729466106124375457 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6729466106124375457 5.6729466106124375457 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6729466106124375457 5.6729466106124375457 y final -7.6623276385419343271 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6729466106124375457 5.6729466106124375457 y final -7.6623276385419343271 7.6623276385419343271 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6729466106124375457 5.6729466106124375457 y final -7.6623276385419343271 7.6623276385419343271 z final -5.6573371579803684028 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6729466106124375457 5.6729466106124375457 y final -7.6623276385419343271 7.6623276385419343271 z final -5.6573371579803684028 5.6573371579803684028 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6729466106124375457 5.6729466106124375457 y final -7.6623276385419343271 7.6623276385419343271 z final -5.6573371579803684028 5.6573371579803684028 xy final 0.035291188748075116854 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6729466106124375457 5.6729466106124375457 y final -7.6623276385419343271 7.6623276385419343271 z final -5.6573371579803684028 5.6573371579803684028 xy final 0.035291188748075116854 xz final 0.92410856599996915595 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6729466106124375457 5.6729466106124375457 y final -7.6623276385419343271 7.6623276385419343271 z final -5.6573371579803684028 5.6573371579803684028 xy final 0.035291188748075116854 xz final 0.92410856599996915595 yz final -0.071593182939166111201 remap Changing box ... triclinic box = (-5.6729466 -7.6604097 -5.6559211) to (5.6729466 7.6604097 5.6559211) with tilt (0.035282355 0.92387725 -0.071575262) triclinic box = (-5.6729466 -7.6623276 -5.6559211) to (5.6729466 7.6623276 5.6559211) with tilt (0.035282355 0.92387725 -0.071575262) triclinic box = (-5.6729466 -7.6623276 -5.6573372) to (5.6729466 7.6623276 5.6573372) with tilt (0.035282355 0.92387725 -0.071575262) triclinic box = (-5.6729466 -7.6623276 -5.6573372) to (5.6729466 7.6623276 5.6573372) with tilt (0.035291189 0.92387725 -0.071575262) triclinic box = (-5.6729466 -7.6623276 -5.6573372) to (5.6729466 7.6623276 5.6573372) with tilt (0.035291189 0.92410857 -0.071575262) triclinic box = (-5.6729466 -7.6623276 -5.6573372) to (5.6729466 7.6623276 5.6573372) with tilt (0.035291189 0.92410857 -0.071593183) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29098118 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022780459 estimated relative force accuracy = 6.8602676e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1407 0.054583958 -1.8438133 5007.8826 3603.5492 4059.9057 -191.35455 966.19899 414.98962 -42.519346 4942.3958 3556.4265 4006.8154 -188.85226 953.56426 409.56292 Loop time of 4.71e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107272 ave 107272 max 107272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107272 Ave neighs/atom = 558.70833 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4168.5459176853819372 variable argminscale string $(v_currscale) variable argminscale string 0.99875000000000002665 variable argminstep string $(v_stepnum) variable argminstep string -5 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.674366622279674921 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.674366622279674921 5.674366622279674921 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.674366622279674921 5.674366622279674921 y final -7.6642456179257996141 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.674366622279674921 5.674366622279674921 y final -7.6642456179257996141 7.6642456179257996141 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.674366622279674921 5.674366622279674921 y final -7.6642456179257996141 7.6642456179257996141 z final -5.6587532624003884507 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.674366622279674921 5.674366622279674921 y final -7.6642456179257996141 7.6642456179257996141 z final -5.6587532624003884507 5.6587532624003884507 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.674366622279674921 5.674366622279674921 y final -7.6642456179257996141 7.6642456179257996141 z final -5.6587532624003884507 5.6587532624003884507 xy final 0.035300022587561492859 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.674366622279674921 5.674366622279674921 y final -7.6642456179257996141 7.6642456179257996141 z final -5.6587532624003884507 5.6587532624003884507 xy final 0.035300022587561492859 xz final 0.92433988228682761878 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.674366622279674921 5.674366622279674921 y final -7.6642456179257996141 7.6642456179257996141 z final -5.6587532624003884507 5.6587532624003884507 xy final 0.035300022587561492859 xz final 0.92433988228682761878 yz final -0.071611103635771652942 remap Changing box ... triclinic box = (-5.6743666 -7.6623276 -5.6573372) to (5.6743666 7.6623276 5.6573372) with tilt (0.035291189 0.92410857 -0.071593183) triclinic box = (-5.6743666 -7.6642456 -5.6573372) to (5.6743666 7.6642456 5.6573372) with tilt (0.035291189 0.92410857 -0.071593183) triclinic box = (-5.6743666 -7.6642456 -5.6587533) to (5.6743666 7.6642456 5.6587533) with tilt (0.035291189 0.92410857 -0.071593183) triclinic box = (-5.6743666 -7.6642456 -5.6587533) to (5.6743666 7.6642456 5.6587533) with tilt (0.035300023 0.92410857 -0.071593183) triclinic box = (-5.6743666 -7.6642456 -5.6587533) to (5.6743666 7.6642456 5.6587533) with tilt (0.035300023 0.92433988 -0.071593183) triclinic box = (-5.6743666 -7.6642456 -5.6587533) to (5.6743666 7.6642456 5.6587533) with tilt (0.035300023 0.92433988 -0.071611104) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29096859 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002279621 estimated relative force accuracy = 6.8650108e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1407 0.043649006 -1.843831 4076.6515 2664.4219 3360.1082 -192.88293 889.11295 418.55518 -42.519754 4023.3423 2629.5799 3316.169 -190.36065 877.48625 413.08185 Loop time of 4.81e-07 on 1 procs for 0 steps with 192 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 | | 4.81e-07 | | |100.00 Nlocal: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107192 ave 107192 max 107192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107192 Ave neighs/atom = 558.29167 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3323.0303986441599591 variable argminscale string $(v_currscale) variable argminscale string 0.99899999999999999911 variable argminstep string $(v_stepnum) variable argminstep string -4 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6757866339469122963 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6757866339469122963 5.6757866339469122963 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6757866339469122963 5.6757866339469122963 y final -7.666163597309664901 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6757866339469122963 5.6757866339469122963 y final -7.666163597309664901 7.666163597309664901 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6757866339469122963 5.6757866339469122963 y final -7.666163597309664901 7.666163597309664901 z final -5.6601693668204084986 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6757866339469122963 5.6757866339469122963 y final -7.666163597309664901 7.666163597309664901 z final -5.6601693668204084986 5.6601693668204084986 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6757866339469122963 5.6757866339469122963 y final -7.666163597309664901 7.666163597309664901 z final -5.6601693668204084986 5.6601693668204084986 xy final 0.035308856427047868864 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6757866339469122963 5.6757866339469122963 y final -7.666163597309664901 7.666163597309664901 z final -5.6601693668204084986 5.6601693668204084986 xy final 0.035308856427047868864 xz final 0.92457119857368619265 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6757866339469122963 5.6757866339469122963 y final -7.666163597309664901 7.666163597309664901 z final -5.6601693668204084986 5.6601693668204084986 xy final 0.035308856427047868864 xz final 0.92457119857368619265 yz final -0.071629024332377194684 remap Changing box ... triclinic box = (-5.6757866 -7.6642456 -5.6587533) to (5.6757866 7.6642456 5.6587533) with tilt (0.035300023 0.92433988 -0.071611104) triclinic box = (-5.6757866 -7.6661636 -5.6587533) to (5.6757866 7.6661636 5.6587533) with tilt (0.035300023 0.92433988 -0.071611104) triclinic box = (-5.6757866 -7.6661636 -5.6601694) to (5.6757866 7.6661636 5.6601694) with tilt (0.035300023 0.92433988 -0.071611104) triclinic box = (-5.6757866 -7.6661636 -5.6601694) to (5.6757866 7.6661636 5.6601694) with tilt (0.035308856 0.92433988 -0.071611104) triclinic box = (-5.6757866 -7.6661636 -5.6601694) to (5.6757866 7.6661636 5.6601694) with tilt (0.035308856 0.9245712 -0.071611104) triclinic box = (-5.6757866 -7.6661636 -5.6601694) to (5.6757866 7.6661636 5.6601694) with tilt (0.035308856 0.9245712 -0.071629024) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.290956 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022811969 estimated relative force accuracy = 6.8697567e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1407 0.032715159 -1.8438434 3148.1936 1727.8843 2662.9495 -194.51524 811.86115 422.1112 -42.520039 3107.0255 1705.2892 2628.1269 -191.97162 801.24466 416.59136 Loop time of 4.71e-07 on 1 procs for 0 steps with 192 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 | | 4.71e-07 | | |100.00 Nlocal: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107088 ave 107088 max 107088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107088 Ave neighs/atom = 557.75 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2480.1471799261762499 variable argminscale string $(v_currscale) variable argminscale string 0.99924999999999997158 variable argminstep string $(v_stepnum) variable argminstep string -3 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6772066456141496715 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6772066456141496715 5.6772066456141496715 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6772066456141496715 5.6772066456141496715 y final -7.668081576693530188 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6772066456141496715 5.6772066456141496715 y final -7.668081576693530188 7.668081576693530188 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6772066456141496715 5.6772066456141496715 y final -7.668081576693530188 7.668081576693530188 z final -5.6615854712404285465 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6772066456141496715 5.6772066456141496715 y final -7.668081576693530188 7.668081576693530188 z final -5.6615854712404285465 5.6615854712404285465 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6772066456141496715 5.6772066456141496715 y final -7.668081576693530188 7.668081576693530188 z final -5.6615854712404285465 5.6615854712404285465 xy final 0.03531769026653424487 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6772066456141496715 5.6772066456141496715 y final -7.668081576693530188 7.668081576693530188 z final -5.6615854712404285465 5.6615854712404285465 xy final 0.03531769026653424487 xz final 0.92480251486054487753 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6772066456141496715 5.6772066456141496715 y final -7.668081576693530188 7.668081576693530188 z final -5.6615854712404285465 5.6615854712404285465 xy final 0.03531769026653424487 xz final 0.92480251486054487753 yz final -0.071646945028982750303 remap Changing box ... triclinic box = (-5.6772066 -7.6661636 -5.6601694) to (5.6772066 7.6661636 5.6601694) with tilt (0.035308856 0.9245712 -0.071629024) triclinic box = (-5.6772066 -7.6680816 -5.6601694) to (5.6772066 7.6680816 5.6601694) with tilt (0.035308856 0.9245712 -0.071629024) triclinic box = (-5.6772066 -7.6680816 -5.6615855) to (5.6772066 7.6680816 5.6615855) with tilt (0.035308856 0.9245712 -0.071629024) triclinic box = (-5.6772066 -7.6680816 -5.6615855) to (5.6772066 7.6680816 5.6615855) with tilt (0.03531769 0.9245712 -0.071629024) triclinic box = (-5.6772066 -7.6680816 -5.6615855) to (5.6772066 7.6680816 5.6615855) with tilt (0.03531769 0.92480251 -0.071629024) triclinic box = (-5.6772066 -7.6680816 -5.6615855) to (5.6772066 7.6680816 5.6615855) with tilt (0.03531769 0.92480251 -0.071646945) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29094342 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022827737 estimated relative force accuracy = 6.8745053e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1407 0.021780937 -1.8438524 2222.8733 793.86121 1967.4072 -195.78893 734.7501 425.76326 -42.520246 2193.8054 783.4801 1941.6799 -193.22865 725.14197 420.19566 Loop time of 4.41e-07 on 1 procs for 0 steps with 192 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 | | 4.41e-07 | | |100.00 Nlocal: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107032 ave 107032 max 107032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107032 Ave neighs/atom = 557.45833 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1639.6551401176550371 variable argminscale string $(v_currscale) variable argminscale string 0.99950000000000005507 variable argminstep string $(v_stepnum) variable argminstep string -2 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6786266572813861586 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6786266572813861586 5.6786266572813861586 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6786266572813861586 5.6786266572813861586 y final -7.669999556077395475 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6786266572813861586 5.6786266572813861586 y final -7.669999556077395475 7.669999556077395475 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6786266572813861586 5.6786266572813861586 y final -7.669999556077395475 7.669999556077395475 z final -5.6630015756604485944 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6786266572813861586 5.6786266572813861586 y final -7.669999556077395475 7.669999556077395475 z final -5.6630015756604485944 5.6630015756604485944 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6786266572813861586 5.6786266572813861586 y final -7.669999556077395475 7.669999556077395475 z final -5.6630015756604485944 5.6630015756604485944 xy final 0.035326524106020620875 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6786266572813861586 5.6786266572813861586 y final -7.669999556077395475 7.669999556077395475 z final -5.6630015756604485944 5.6630015756604485944 xy final 0.035326524106020620875 xz final 0.92503383114740334037 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6786266572813861586 5.6786266572813861586 y final -7.669999556077395475 7.669999556077395475 z final -5.6630015756604485944 5.6630015756604485944 xy final 0.035326524106020620875 xz final 0.92503383114740334037 yz final -0.071664865725588305922 remap Changing box ... triclinic box = (-5.6786267 -7.6680816 -5.6615855) to (5.6786267 7.6680816 5.6615855) with tilt (0.03531769 0.92480251 -0.071646945) triclinic box = (-5.6786267 -7.6699996 -5.6615855) to (5.6786267 7.6699996 5.6615855) with tilt (0.03531769 0.92480251 -0.071646945) triclinic box = (-5.6786267 -7.6699996 -5.6630016) to (5.6786267 7.6699996 5.6630016) with tilt (0.03531769 0.92480251 -0.071646945) triclinic box = (-5.6786267 -7.6699996 -5.6630016) to (5.6786267 7.6699996 5.6630016) with tilt (0.035326524 0.92480251 -0.071646945) triclinic box = (-5.6786267 -7.6699996 -5.6630016) to (5.6786267 7.6699996 5.6630016) with tilt (0.035326524 0.92503383 -0.071646945) triclinic box = (-5.6786267 -7.6699996 -5.6630016) to (5.6786267 7.6699996 5.6630016) with tilt (0.035326524 0.92503383 -0.071664866) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29093083 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022843515 estimated relative force accuracy = 6.8792566e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1407 0.011008426 -1.843858 1299.1291 -137.88703 1274.0429 -197.37734 657.7875 429.36796 -42.520376 1282.1407 -136.08391 1257.3825 -194.79629 649.18579 423.75323 Loop time of 4.71e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106944 ave 106944 max 106944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106944 Ave neighs/atom = 557 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 801.14644624120023764 variable argminscale string $(v_currscale) variable argminscale string 0.99975000000000002753 variable argminstep string $(v_stepnum) variable argminstep string -1 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6800466689486235339 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6800466689486235339 5.6800466689486235339 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6800466689486235339 5.6800466689486235339 y final -7.671917535461260762 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6800466689486235339 5.6800466689486235339 y final -7.671917535461260762 7.671917535461260762 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6800466689486235339 5.6800466689486235339 y final -7.671917535461260762 7.671917535461260762 z final -5.6644176800804686422 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6800466689486235339 5.6800466689486235339 y final -7.671917535461260762 7.671917535461260762 z final -5.6644176800804686422 5.6644176800804686422 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6800466689486235339 5.6800466689486235339 y final -7.671917535461260762 7.671917535461260762 z final -5.6644176800804686422 5.6644176800804686422 xy final 0.03533535794550699688 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6800466689486235339 5.6800466689486235339 y final -7.671917535461260762 7.671917535461260762 z final -5.6644176800804686422 5.6644176800804686422 xy final 0.03533535794550699688 xz final 0.92526514743426191423 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6800466689486235339 5.6800466689486235339 y final -7.671917535461260762 7.671917535461260762 z final -5.6644176800804686422 5.6644176800804686422 xy final 0.03533535794550699688 xz final 0.92526514743426191423 yz final -0.071682786422193847664 remap Changing box ... triclinic box = (-5.6800467 -7.6699996 -5.6630016) to (5.6800467 7.6699996 5.6630016) with tilt (0.035326524 0.92503383 -0.071664866) triclinic box = (-5.6800467 -7.6719175 -5.6630016) to (5.6800467 7.6719175 5.6630016) with tilt (0.035326524 0.92503383 -0.071664866) triclinic box = (-5.6800467 -7.6719175 -5.6644177) to (5.6800467 7.6719175 5.6644177) with tilt (0.035326524 0.92503383 -0.071664866) triclinic box = (-5.6800467 -7.6719175 -5.6644177) to (5.6800467 7.6719175 5.6644177) with tilt (0.035335358 0.92503383 -0.071664866) triclinic box = (-5.6800467 -7.6719175 -5.6644177) to (5.6800467 7.6719175 5.6644177) with tilt (0.035335358 0.92526515 -0.071664866) triclinic box = (-5.6800467 -7.6719175 -5.6644177) to (5.6800467 7.6719175 5.6644177) with tilt (0.035335358 0.92526515 -0.071682786) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29091825 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022859301 estimated relative force accuracy = 6.8840107e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1407 0.0012912734 -1.8438597 377.99186 -1067.683 582.76342 -198.81671 580.94304 432.98417 -42.520415 373.04896 -1053.7212 575.14278 -196.21684 573.3462 427.32215 Loop time of 4.4e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106872 ave 106872 max 106872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106872 Ave neighs/atom = 556.625 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 35.176492448859121964 variable argminscale string $(v_currscale) variable argminscale string 1 variable argminstep string $(v_stepnum) variable argminstep string 0 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6814666806158609091 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6814666806158609091 5.6814666806158609091 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6814666806158609091 5.6814666806158609091 y final -7.6738355148451269372 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6814666806158609091 5.6814666806158609091 y final -7.6738355148451269372 7.6738355148451269372 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6814666806158609091 5.6814666806158609091 y final -7.6738355148451269372 7.6738355148451269372 z final -5.6658337845004895783 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6814666806158609091 5.6814666806158609091 y final -7.6738355148451269372 7.6738355148451269372 z final -5.6658337845004895783 5.6658337845004895783 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6814666806158609091 5.6814666806158609091 y final -7.6738355148451269372 7.6738355148451269372 z final -5.6658337845004895783 5.6658337845004895783 xy final 0.035344191784993379823 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6814666806158609091 5.6814666806158609091 y final -7.6738355148451269372 7.6738355148451269372 z final -5.6658337845004895783 5.6658337845004895783 xy final 0.035344191784993379823 xz final 0.92549646372112059911 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6814666806158609091 5.6814666806158609091 y final -7.6738355148451269372 7.6738355148451269372 z final -5.6658337845004895783 5.6658337845004895783 xy final 0.035344191784993379823 xz final 0.92549646372112059911 yz final -0.071700707118799403283 remap Changing box ... triclinic box = (-5.6814667 -7.6719175 -5.6644177) to (5.6814667 7.6719175 5.6644177) with tilt (0.035335358 0.92526515 -0.071682786) triclinic box = (-5.6814667 -7.6738355 -5.6644177) to (5.6814667 7.6738355 5.6644177) with tilt (0.035335358 0.92526515 -0.071682786) triclinic box = (-5.6814667 -7.6738355 -5.6658338) to (5.6814667 7.6738355 5.6658338) with tilt (0.035335358 0.92526515 -0.071682786) triclinic box = (-5.6814667 -7.6738355 -5.6658338) to (5.6814667 7.6738355 5.6658338) with tilt (0.035344192 0.92526515 -0.071682786) triclinic box = (-5.6814667 -7.6738355 -5.6658338) to (5.6814667 7.6738355 5.6658338) with tilt (0.035344192 0.92549646 -0.071682786) triclinic box = (-5.6814667 -7.6738355 -5.6658338) to (5.6814667 7.6738355 5.6658338) with tilt (0.035344192 0.92549646 -0.071700707) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29090567 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022875097 estimated relative force accuracy = 6.8887675e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1407 0.011453333 -1.8438569 -540.11103 -1995.0951 -106.35321 -200.53452 504.18426 436.61123 -42.52035 -533.04814 -1969.0057 -104.96246 -197.91218 497.59117 430.90178 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106768 ave 106768 max 106768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106768 Ave neighs/atom = 556.08333 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6828866922830973962 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6828866922830973962 5.6828866922830973962 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6828866922830973962 5.6828866922830973962 y final -7.675753494228991336 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6828866922830973962 5.6828866922830973962 y final -7.675753494228991336 7.675753494228991336 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6828866922830973962 5.6828866922830973962 y final -7.675753494228991336 7.675753494228991336 z final -5.667249888920508738 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6828866922830973962 5.6828866922830973962 y final -7.675753494228991336 7.675753494228991336 z final -5.667249888920508738 5.667249888920508738 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6828866922830973962 5.6828866922830973962 y final -7.675753494228991336 7.675753494228991336 z final -5.667249888920508738 5.667249888920508738 xy final 0.03535302562447974889 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6828866922830973962 5.6828866922830973962 y final -7.675753494228991336 7.675753494228991336 z final -5.667249888920508738 5.667249888920508738 xy final 0.03535302562447974889 xz final 0.92572778000797895093 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6828866922830973962 5.6828866922830973962 y final -7.675753494228991336 7.675753494228991336 z final -5.667249888920508738 5.667249888920508738 xy final 0.03535302562447974889 xz final 0.92572778000797895093 yz final -0.071718627815404945025 remap Changing box ... triclinic box = (-5.6828867 -7.6738355 -5.6658338) to (5.6828867 7.6738355 5.6658338) with tilt (0.035344192 0.92549646 -0.071700707) triclinic box = (-5.6828867 -7.6757535 -5.6658338) to (5.6828867 7.6757535 5.6658338) with tilt (0.035344192 0.92549646 -0.071700707) triclinic box = (-5.6828867 -7.6757535 -5.6672499) to (5.6828867 7.6757535 5.6672499) with tilt (0.035344192 0.92549646 -0.071700707) triclinic box = (-5.6828867 -7.6757535 -5.6672499) to (5.6828867 7.6757535 5.6672499) with tilt (0.035353026 0.92549646 -0.071700707) triclinic box = (-5.6828867 -7.6757535 -5.6672499) to (5.6828867 7.6757535 5.6672499) with tilt (0.035353026 0.92572778 -0.071700707) triclinic box = (-5.6828867 -7.6757535 -5.6672499) to (5.6828867 7.6757535 5.6672499) with tilt (0.035353026 0.92572778 -0.071718628) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29089308 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022890902 estimated relative force accuracy = 6.893527e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1407 0.022438587 -1.8438495 -1455.9616 -2919.8683 -793.21458 -202.14411 427.40885 440.0089 -42.52018 -1436.9224 -2881.686 -782.84192 -199.50072 421.81974 434.25502 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106712 ave 106712 max 106712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106712 Ave neighs/atom = 555.79167 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6843067039503347715 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6843067039503347715 5.6843067039503347715 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6843067039503347715 5.6843067039503347715 y final -7.677671473612856623 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6843067039503347715 5.6843067039503347715 y final -7.677671473612856623 7.677671473612856623 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6843067039503347715 5.6843067039503347715 y final -7.677671473612856623 7.677671473612856623 z final -5.6686659933405287859 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6843067039503347715 5.6843067039503347715 y final -7.677671473612856623 7.677671473612856623 z final -5.6686659933405287859 5.6686659933405287859 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6843067039503347715 5.6843067039503347715 y final -7.677671473612856623 7.677671473612856623 z final -5.6686659933405287859 5.6686659933405287859 xy final 0.035361859463966124895 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6843067039503347715 5.6843067039503347715 y final -7.677671473612856623 7.677671473612856623 z final -5.6686659933405287859 5.6686659933405287859 xy final 0.035361859463966124895 xz final 0.92595909629483763581 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6843067039503347715 5.6843067039503347715 y final -7.677671473612856623 7.677671473612856623 z final -5.6686659933405287859 5.6686659933405287859 xy final 0.035361859463966124895 xz final 0.92595909629483763581 yz final -0.071736548512010500644 remap Changing box ... triclinic box = (-5.6843067 -7.6757535 -5.6672499) to (5.6843067 7.6757535 5.6672499) with tilt (0.035353026 0.92572778 -0.071718628) triclinic box = (-5.6843067 -7.6776715 -5.6672499) to (5.6843067 7.6776715 5.6672499) with tilt (0.035353026 0.92572778 -0.071718628) triclinic box = (-5.6843067 -7.6776715 -5.668666) to (5.6843067 7.6776715 5.668666) with tilt (0.035353026 0.92572778 -0.071718628) triclinic box = (-5.6843067 -7.6776715 -5.668666) to (5.6843067 7.6776715 5.668666) with tilt (0.035361859 0.92572778 -0.071718628) triclinic box = (-5.6843067 -7.6776715 -5.668666) to (5.6843067 7.6776715 5.668666) with tilt (0.035361859 0.9259591 -0.071718628) triclinic box = (-5.6843067 -7.6776715 -5.668666) to (5.6843067 7.6776715 5.668666) with tilt (0.035361859 0.9259591 -0.071736549) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2908805 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022906715 estimated relative force accuracy = 6.8982893e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1407 0.033423958 -1.8438394 -2369.8004 -3842.6897 -1478.2193 -203.48369 350.81903 443.61319 -42.519947 -2338.8112 -3792.4399 -1458.8891 -200.82279 346.23146 437.81218 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106676 ave 106676 max 106676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106676 Ave neighs/atom = 555.60417 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6857267156175712586 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6857267156175712586 5.6857267156175712586 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6857267156175712586 5.6857267156175712586 y final -7.6795894529967210218 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6857267156175712586 5.6857267156175712586 y final -7.6795894529967210218 7.6795894529967210218 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6857267156175712586 5.6857267156175712586 y final -7.6795894529967210218 7.6795894529967210218 z final -5.6700820977605488338 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6857267156175712586 5.6857267156175712586 y final -7.6795894529967210218 7.6795894529967210218 z final -5.6700820977605488338 5.6700820977605488338 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6857267156175712586 5.6857267156175712586 y final -7.6795894529967210218 7.6795894529967210218 z final -5.6700820977605488338 5.6700820977605488338 xy final 0.0353706933034525009 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6857267156175712586 5.6857267156175712586 y final -7.6795894529967210218 7.6795894529967210218 z final -5.6700820977605488338 5.6700820977605488338 xy final 0.0353706933034525009 xz final 0.92619041258169609865 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6857267156175712586 5.6857267156175712586 y final -7.6795894529967210218 7.6795894529967210218 z final -5.6700820977605488338 5.6700820977605488338 xy final 0.0353706933034525009 xz final 0.92619041258169609865 yz final -0.071754469208616028508 remap Changing box ... triclinic box = (-5.6857267 -7.6776715 -5.668666) to (5.6857267 7.6776715 5.668666) with tilt (0.035361859 0.9259591 -0.071736549) triclinic box = (-5.6857267 -7.6795895 -5.668666) to (5.6857267 7.6795895 5.668666) with tilt (0.035361859 0.9259591 -0.071736549) triclinic box = (-5.6857267 -7.6795895 -5.6700821) to (5.6857267 7.6795895 5.6700821) with tilt (0.035361859 0.9259591 -0.071736549) triclinic box = (-5.6857267 -7.6795895 -5.6700821) to (5.6857267 7.6795895 5.6700821) with tilt (0.035370693 0.9259591 -0.071736549) triclinic box = (-5.6857267 -7.6795895 -5.6700821) to (5.6857267 7.6795895 5.6700821) with tilt (0.035370693 0.92619041 -0.071736549) triclinic box = (-5.6857267 -7.6795895 -5.6700821) to (5.6857267 7.6795895 5.6700821) with tilt (0.035370693 0.92619041 -0.071754469) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28936087 grid = 15 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00026055438 estimated relative force accuracy = 7.8465178e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16038 5400 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.37 | 10.37 | 10.37 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 1407 0.044412645 -1.8438242 -3280.5006 -4762.7301 -2160.9868 -204.90852 274.53305 447.48616 -42.519596 -3237.6024 -4700.4491 -2132.7282 -202.22899 270.94306 441.6345 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106596 ave 106596 max 106596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106596 Ave neighs/atom = 555.1875 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.687146727284809522 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.687146727284809522 5.687146727284809522 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.687146727284809522 5.687146727284809522 y final -7.681507432380587197 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.687146727284809522 5.687146727284809522 y final -7.681507432380587197 7.681507432380587197 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.687146727284809522 5.687146727284809522 y final -7.681507432380587197 7.681507432380587197 z final -5.6714982021805688817 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.687146727284809522 5.687146727284809522 y final -7.681507432380587197 7.681507432380587197 z final -5.6714982021805688817 5.6714982021805688817 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.687146727284809522 5.687146727284809522 y final -7.681507432380587197 7.681507432380587197 z final -5.6714982021805688817 5.6714982021805688817 xy final 0.035379527142938876905 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.687146727284809522 5.687146727284809522 y final -7.681507432380587197 7.681507432380587197 z final -5.6714982021805688817 5.6714982021805688817 xy final 0.035379527142938876905 xz final 0.92642172886855467251 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.687146727284809522 5.687146727284809522 y final -7.681507432380587197 7.681507432380587197 z final -5.6714982021805688817 5.6714982021805688817 xy final 0.035379527142938876905 xz final 0.92642172886855467251 yz final -0.071772389905221584128 remap Changing box ... triclinic box = (-5.6871467 -7.6795895 -5.6700821) to (5.6871467 7.6795895 5.6700821) with tilt (0.035370693 0.92619041 -0.071754469) triclinic box = (-5.6871467 -7.6815074 -5.6700821) to (5.6871467 7.6815074 5.6700821) with tilt (0.035370693 0.92619041 -0.071754469) triclinic box = (-5.6871467 -7.6815074 -5.6714982) to (5.6871467 7.6815074 5.6714982) with tilt (0.035370693 0.92619041 -0.071754469) triclinic box = (-5.6871467 -7.6815074 -5.6714982) to (5.6871467 7.6815074 5.6714982) with tilt (0.035379527 0.92619041 -0.071754469) triclinic box = (-5.6871467 -7.6815074 -5.6714982) to (5.6871467 7.6815074 5.6714982) with tilt (0.035379527 0.92642173 -0.071754469) triclinic box = (-5.6871467 -7.6815074 -5.6714982) to (5.6871467 7.6815074 5.6714982) with tilt (0.035379527 0.92642173 -0.07177239) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29085535 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002293837 estimated relative force accuracy = 6.9078219e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1407 0.05540021 -1.8438015 -4186.8935 -5680.4549 -2840.8259 -206.32041 199.02117 451.14478 -42.519073 -4132.1426 -5606.1731 -2803.6772 -203.62242 196.41862 445.24528 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106524 ave 106524 max 106524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106524 Ave neighs/atom = 554.8125 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6885667389520468973 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6885667389520468973 5.6885667389520468973 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6885667389520468973 5.6885667389520468973 y final -7.6834254117644533721 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6885667389520468973 5.6885667389520468973 y final -7.6834254117644533721 7.6834254117644533721 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6885667389520468973 5.6885667389520468973 y final -7.6834254117644533721 7.6834254117644533721 z final -5.6729143066005898177 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6885667389520468973 5.6885667389520468973 y final -7.6834254117644533721 7.6834254117644533721 z final -5.6729143066005898177 5.6729143066005898177 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6885667389520468973 5.6885667389520468973 y final -7.6834254117644533721 7.6834254117644533721 z final -5.6729143066005898177 5.6729143066005898177 xy final 0.035388360982425259849 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6885667389520468973 5.6885667389520468973 y final -7.6834254117644533721 7.6834254117644533721 z final -5.6729143066005898177 5.6729143066005898177 xy final 0.035388360982425259849 xz final 0.92665304515541335739 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6885667389520468973 5.6885667389520468973 y final -7.6834254117644533721 7.6834254117644533721 z final -5.6729143066005898177 5.6729143066005898177 xy final 0.035388360982425259849 xz final 0.92665304515541335739 yz final -0.071790310601827139747 remap Changing box ... triclinic box = (-5.6885667 -7.6815074 -5.6714982) to (5.6885667 7.6815074 5.6714982) with tilt (0.035379527 0.92642173 -0.07177239) triclinic box = (-5.6885667 -7.6834254 -5.6714982) to (5.6885667 7.6834254 5.6714982) with tilt (0.035379527 0.92642173 -0.07177239) triclinic box = (-5.6885667 -7.6834254 -5.6729143) to (5.6885667 7.6834254 5.6729143) with tilt (0.035379527 0.92642173 -0.07177239) triclinic box = (-5.6885667 -7.6834254 -5.6729143) to (5.6885667 7.6834254 5.6729143) with tilt (0.035388361 0.92642173 -0.07177239) triclinic box = (-5.6885667 -7.6834254 -5.6729143) to (5.6885667 7.6834254 5.6729143) with tilt (0.035388361 0.92665305 -0.07177239) triclinic box = (-5.6885667 -7.6834254 -5.6729143) to (5.6885667 7.6834254 5.6729143) with tilt (0.035388361 0.92665305 -0.071790311) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29084277 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022954211 estimated relative force accuracy = 6.9125923e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1407 0.066390338 -1.8437786 -5093.2845 -6596.1044 -3519.3964 -207.73149 122.69627 454.72421 -42.518545 -5026.681 -6509.8489 -3473.3742 -205.01504 121.09181 448.77791 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106456 ave 106456 max 106456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106456 Ave neighs/atom = 554.45833 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6899867506192833844 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6899867506192833844 5.6899867506192833844 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6899867506192833844 5.6899867506192833844 y final -7.685343391148317771 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6899867506192833844 5.6899867506192833844 y final -7.685343391148317771 7.685343391148317771 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6899867506192833844 5.6899867506192833844 y final -7.685343391148317771 7.685343391148317771 z final -5.6743304110206089774 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6899867506192833844 5.6899867506192833844 y final -7.685343391148317771 7.685343391148317771 z final -5.6743304110206089774 5.6743304110206089774 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6899867506192833844 5.6899867506192833844 y final -7.685343391148317771 7.685343391148317771 z final -5.6743304110206089774 5.6743304110206089774 xy final 0.035397194821911628915 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6899867506192833844 5.6899867506192833844 y final -7.685343391148317771 7.685343391148317771 z final -5.6743304110206089774 5.6743304110206089774 xy final 0.035397194821911628915 xz final 0.92688436144227182023 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6899867506192833844 5.6899867506192833844 y final -7.685343391148317771 7.685343391148317771 z final -5.6743304110206089774 5.6743304110206089774 xy final 0.035397194821911628915 xz final 0.92688436144227182023 yz final -0.071808231298432681489 remap Changing box ... triclinic box = (-5.6899868 -7.6834254 -5.6729143) to (5.6899868 7.6834254 5.6729143) with tilt (0.035388361 0.92665305 -0.071790311) triclinic box = (-5.6899868 -7.6853434 -5.6729143) to (5.6899868 7.6853434 5.6729143) with tilt (0.035388361 0.92665305 -0.071790311) triclinic box = (-5.6899868 -7.6853434 -5.6743304) to (5.6899868 7.6853434 5.6743304) with tilt (0.035388361 0.92665305 -0.071790311) triclinic box = (-5.6899868 -7.6853434 -5.6743304) to (5.6899868 7.6853434 5.6743304) with tilt (0.035397195 0.92665305 -0.071790311) triclinic box = (-5.6899868 -7.6853434 -5.6743304) to (5.6899868 7.6853434 5.6743304) with tilt (0.035397195 0.92688436 -0.071790311) triclinic box = (-5.6899868 -7.6853434 -5.6743304) to (5.6899868 7.6853434 5.6743304) with tilt (0.035397195 0.92688436 -0.071808231) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28932222 grid = 15 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00026110405 estimated relative force accuracy = 7.8630708e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16038 5400 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.37 | 10.37 | 10.37 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 1407 0.077382123 -1.8437503 -5996.4245 -7509.1489 -4194.8487 -209.04124 46.378442 458.44099 -42.517892 -5918.0109 -7410.9538 -4139.9938 -206.30767 45.771964 452.44608 Loop time of 4.6e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106392 ave 106392 max 106392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106392 Ave neighs/atom = 554.125 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6914067622865207596 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6914067622865207596 5.6914067622865207596 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6914067622865207596 5.6914067622865207596 y final -7.6872613705321830579 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6914067622865207596 5.6914067622865207596 y final -7.6872613705321830579 7.6872613705321830579 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6914067622865207596 5.6914067622865207596 y final -7.6872613705321830579 7.6872613705321830579 z final -5.6757465154406299135 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6914067622865207596 5.6914067622865207596 y final -7.6872613705321830579 7.6872613705321830579 z final -5.6757465154406299135 5.6757465154406299135 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6914067622865207596 5.6914067622865207596 y final -7.6872613705321830579 7.6872613705321830579 z final -5.6757465154406299135 5.6757465154406299135 xy final 0.035406028661398011859 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6914067622865207596 5.6914067622865207596 y final -7.6872613705321830579 7.6872613705321830579 z final -5.6757465154406299135 5.6757465154406299135 xy final 0.035406028661398011859 xz final 0.92711567772913039409 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6914067622865207596 5.6914067622865207596 y final -7.6872613705321830579 7.6872613705321830579 z final -5.6757465154406299135 5.6757465154406299135 xy final 0.035406028661398011859 xz final 0.92711567772913039409 yz final -0.071826151995038237108 remap Changing box ... triclinic box = (-5.6914068 -7.6853434 -5.6743304) to (5.6914068 7.6853434 5.6743304) with tilt (0.035397195 0.92688436 -0.071808231) triclinic box = (-5.6914068 -7.6872614 -5.6743304) to (5.6914068 7.6872614 5.6743304) with tilt (0.035397195 0.92688436 -0.071808231) triclinic box = (-5.6914068 -7.6872614 -5.6757465) to (5.6914068 7.6872614 5.6757465) with tilt (0.035397195 0.92688436 -0.071808231) triclinic box = (-5.6914068 -7.6872614 -5.6757465) to (5.6914068 7.6872614 5.6757465) with tilt (0.035406029 0.92688436 -0.071808231) triclinic box = (-5.6914068 -7.6872614 -5.6757465) to (5.6914068 7.6872614 5.6757465) with tilt (0.035406029 0.92711568 -0.071808231) triclinic box = (-5.6914068 -7.6872614 -5.6757465) to (5.6914068 7.6872614 5.6757465) with tilt (0.035406029 0.92711568 -0.071826152) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29081762 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022985919 estimated relative force accuracy = 6.9221414e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1407 0.08837486 -1.8437198 -6898.3402 -8420.8828 -4869.4421 -210.46373 -30.124423 461.84405 -42.51719 -6808.1325 -8310.7651 -4805.7657 -207.71155 -29.730494 455.80464 Loop time of 4.81e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106268 ave 106268 max 106268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106268 Ave neighs/atom = 553.47917 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6928267739537581349 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6928267739537581349 5.6928267739537581349 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6928267739537581349 5.6928267739537581349 y final -7.6891793499160492331 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6928267739537581349 5.6928267739537581349 y final -7.6891793499160492331 7.6891793499160492331 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6928267739537581349 5.6928267739537581349 y final -7.6891793499160492331 7.6891793499160492331 z final -5.6771626198606499614 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6928267739537581349 5.6928267739537581349 y final -7.6891793499160492331 7.6891793499160492331 z final -5.6771626198606499614 5.6771626198606499614 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6928267739537581349 5.6928267739537581349 y final -7.6891793499160492331 7.6891793499160492331 z final -5.6771626198606499614 5.6771626198606499614 xy final 0.035414862500884387864 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6928267739537581349 5.6928267739537581349 y final -7.6891793499160492331 7.6891793499160492331 z final -5.6771626198606499614 5.6771626198606499614 xy final 0.035414862500884387864 xz final 0.92734699401598907897 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6928267739537581349 5.6928267739537581349 y final -7.6891793499160492331 7.6891793499160492331 z final -5.6771626198606499614 5.6771626198606499614 xy final 0.035414862500884387864 xz final 0.92734699401598907897 yz final -0.071844072691643792727 remap Changing box ... triclinic box = (-5.6928268 -7.6872614 -5.6757465) to (5.6928268 7.6872614 5.6757465) with tilt (0.035406029 0.92711568 -0.071826152) triclinic box = (-5.6928268 -7.6891793 -5.6757465) to (5.6928268 7.6891793 5.6757465) with tilt (0.035406029 0.92711568 -0.071826152) triclinic box = (-5.6928268 -7.6891793 -5.6771626) to (5.6928268 7.6891793 5.6771626) with tilt (0.035406029 0.92711568 -0.071826152) triclinic box = (-5.6928268 -7.6891793 -5.6771626) to (5.6928268 7.6891793 5.6771626) with tilt (0.035414863 0.92711568 -0.071826152) triclinic box = (-5.6928268 -7.6891793 -5.6771626) to (5.6928268 7.6891793 5.6771626) with tilt (0.035414863 0.92734699 -0.071826152) triclinic box = (-5.6928268 -7.6891793 -5.6771626) to (5.6928268 7.6891793 5.6771626) with tilt (0.035414863 0.92734699 -0.071844073) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29080504 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023001787 estimated relative force accuracy = 6.92692e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1407 0.099368811 -1.8436832 -7796.9358 -9329.3007 -5540.9029 -211.95576 -106.9907 465.14807 -42.516345 -7694.9774 -9207.3039 -5468.446 -209.18407 -105.59161 459.06545 Loop time of 4.71e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106188 ave 106188 max 106188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106188 Ave neighs/atom = 553.0625 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.694246785620994622 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.694246785620994622 5.694246785620994622 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.694246785620994622 5.694246785620994622 y final -7.6910973292999136319 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.694246785620994622 5.694246785620994622 y final -7.6910973292999136319 7.6910973292999136319 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.694246785620994622 5.694246785620994622 y final -7.6910973292999136319 7.6910973292999136319 z final -5.6785787242806691211 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.694246785620994622 5.694246785620994622 y final -7.6910973292999136319 7.6910973292999136319 z final -5.6785787242806691211 5.6785787242806691211 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.694246785620994622 5.694246785620994622 y final -7.6910973292999136319 7.6910973292999136319 z final -5.6785787242806691211 5.6785787242806691211 xy final 0.035423696340370763869 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.694246785620994622 5.694246785620994622 y final -7.6910973292999136319 7.6910973292999136319 z final -5.6785787242806691211 5.6785787242806691211 xy final 0.035423696340370763869 xz final 0.92757831030284754181 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.694246785620994622 5.694246785620994622 y final -7.6910973292999136319 7.6910973292999136319 z final -5.6785787242806691211 5.6785787242806691211 xy final 0.035423696340370763869 xz final 0.92757831030284754181 yz final -0.071861993388249334469 remap Changing box ... triclinic box = (-5.6942468 -7.6891793 -5.6771626) to (5.6942468 7.6891793 5.6771626) with tilt (0.035414863 0.92734699 -0.071844073) triclinic box = (-5.6942468 -7.6910973 -5.6771626) to (5.6942468 7.6910973 5.6771626) with tilt (0.035414863 0.92734699 -0.071844073) triclinic box = (-5.6942468 -7.6910973 -5.6785787) to (5.6942468 7.6910973 5.6785787) with tilt (0.035414863 0.92734699 -0.071844073) triclinic box = (-5.6942468 -7.6910973 -5.6785787) to (5.6942468 7.6910973 5.6785787) with tilt (0.035423696 0.92734699 -0.071844073) triclinic box = (-5.6942468 -7.6910973 -5.6785787) to (5.6942468 7.6910973 5.6785787) with tilt (0.035423696 0.92757831 -0.071844073) triclinic box = (-5.6942468 -7.6910973 -5.6785787) to (5.6942468 7.6910973 5.6785787) with tilt (0.035423696 0.92757831 -0.071861993) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29079247 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023017665 estimated relative force accuracy = 6.9317013e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1407 0.11036351 -1.8436433 -8693.5133 -10235.554 -6211.1528 -213.28786 -183.02754 468.73483 -42.515424 -8579.8305 -10101.706 -6129.9312 -210.49876 -180.63414 462.60531 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106104 ave 106104 max 106104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106104 Ave neighs/atom = 552.625 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6956667972882319972 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6956667972882319972 5.6956667972882319972 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6956667972882319972 5.6956667972882319972 y final -7.6930153086837798071 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6956667972882319972 5.6956667972882319972 y final -7.6930153086837798071 7.6930153086837798071 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6956667972882319972 5.6956667972882319972 y final -7.6930153086837798071 7.6930153086837798071 z final -5.6799948287006900571 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6956667972882319972 5.6956667972882319972 y final -7.6930153086837798071 7.6930153086837798071 z final -5.6799948287006900571 5.6799948287006900571 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6956667972882319972 5.6956667972882319972 y final -7.6930153086837798071 7.6930153086837798071 z final -5.6799948287006900571 5.6799948287006900571 xy final 0.035432530179857139874 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6956667972882319972 5.6956667972882319972 y final -7.6930153086837798071 7.6930153086837798071 z final -5.6799948287006900571 5.6799948287006900571 xy final 0.035432530179857139874 xz final 0.92780962658970611567 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6956667972882319972 5.6956667972882319972 y final -7.6930153086837798071 7.6930153086837798071 z final -5.6799948287006900571 5.6799948287006900571 xy final 0.035432530179857139874 xz final 0.92780962658970611567 yz final -0.071879914084854876211 remap Changing box ... triclinic box = (-5.6956668 -7.6910973 -5.6785787) to (5.6956668 7.6910973 5.6785787) with tilt (0.035423696 0.92757831 -0.071861993) triclinic box = (-5.6956668 -7.6930153 -5.6785787) to (5.6956668 7.6930153 5.6785787) with tilt (0.035423696 0.92757831 -0.071861993) triclinic box = (-5.6956668 -7.6930153 -5.6799948) to (5.6956668 7.6930153 5.6799948) with tilt (0.035423696 0.92757831 -0.071861993) triclinic box = (-5.6956668 -7.6930153 -5.6799948) to (5.6956668 7.6930153 5.6799948) with tilt (0.03543253 0.92757831 -0.071861993) triclinic box = (-5.6956668 -7.6930153 -5.6799948) to (5.6956668 7.6930153 5.6799948) with tilt (0.03543253 0.92780963 -0.071861993) triclinic box = (-5.6956668 -7.6930153 -5.6799948) to (5.6956668 7.6930153 5.6799948) with tilt (0.03543253 0.92780963 -0.071879914) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2907799 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023033551 estimated relative force accuracy = 6.9364854e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1407 0.12136006 -1.8436 -9587.8369 -11139.923 -6879.3523 -214.46303 -259.20212 472.09398 -42.514427 -9462.4593 -10994.249 -6789.3929 -211.65855 -255.8126 465.92054 Loop time of 4.81e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106032 ave 106032 max 106032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106032 Ave neighs/atom = 552.25 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6970868089554684843 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6970868089554684843 5.6970868089554684843 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6970868089554684843 5.6970868089554684843 y final -7.6949332880676433177 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6970868089554684843 5.6970868089554684843 y final -7.6949332880676433177 7.6949332880676433177 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6970868089554684843 5.6970868089554684843 y final -7.6949332880676433177 7.6949332880676433177 z final -5.6814109331207092168 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6970868089554684843 5.6970868089554684843 y final -7.6949332880676433177 7.6949332880676433177 z final -5.6814109331207092168 5.6814109331207092168 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6970868089554684843 5.6970868089554684843 y final -7.6949332880676433177 7.6949332880676433177 z final -5.6814109331207092168 5.6814109331207092168 xy final 0.035441364019343515879 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6970868089554684843 5.6970868089554684843 y final -7.6949332880676433177 7.6949332880676433177 z final -5.6814109331207092168 5.6814109331207092168 xy final 0.035441364019343515879 xz final 0.92804094287656457851 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6970868089554684843 5.6970868089554684843 y final -7.6949332880676433177 7.6949332880676433177 z final -5.6814109331207092168 5.6814109331207092168 xy final 0.035441364019343515879 xz final 0.92804094287656457851 yz final -0.071897834781460417952 remap Changing box ... triclinic box = (-5.6970868 -7.6930153 -5.6799948) to (5.6970868 7.6930153 5.6799948) with tilt (0.03543253 0.92780963 -0.071879914) triclinic box = (-5.6970868 -7.6949333 -5.6799948) to (5.6970868 7.6949333 5.6799948) with tilt (0.03543253 0.92780963 -0.071879914) triclinic box = (-5.6970868 -7.6949333 -5.6814109) to (5.6970868 7.6949333 5.6814109) with tilt (0.03543253 0.92780963 -0.071879914) triclinic box = (-5.6970868 -7.6949333 -5.6814109) to (5.6970868 7.6949333 5.6814109) with tilt (0.035441364 0.92780963 -0.071879914) triclinic box = (-5.6970868 -7.6949333 -5.6814109) to (5.6970868 7.6949333 5.6814109) with tilt (0.035441364 0.92804094 -0.071879914) triclinic box = (-5.6970868 -7.6949333 -5.6814109) to (5.6970868 7.6949333 5.6814109) with tilt (0.035441364 0.92804094 -0.071897835) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29076733 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023049446 estimated relative force accuracy = 6.9412722e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1407 0.1323575 -1.8435514 -10479.648 -12040.938 -7545.3223 -215.94593 -335.20021 475.25587 -42.513306 -10342.608 -11883.482 -7446.6541 -213.12206 -330.81688 469.04108 Loop time of 4.6e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105968 ave 105968 max 105968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105968 Ave neighs/atom = 551.91667 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6985068206227067478 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6985068206227067478 5.6985068206227067478 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6985068206227067478 5.6985068206227067478 y final -7.6968512674515094929 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6985068206227067478 5.6985068206227067478 y final -7.6968512674515094929 7.6968512674515094929 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6985068206227067478 5.6985068206227067478 y final -7.6968512674515094929 7.6968512674515094929 z final -5.6828270375407301529 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6985068206227067478 5.6985068206227067478 y final -7.6968512674515094929 7.6968512674515094929 z final -5.6828270375407301529 5.6828270375407301529 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6985068206227067478 5.6985068206227067478 y final -7.6968512674515094929 7.6968512674515094929 z final -5.6828270375407301529 5.6828270375407301529 xy final 0.035450197858829891884 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6985068206227067478 5.6985068206227067478 y final -7.6968512674515094929 7.6968512674515094929 z final -5.6828270375407301529 5.6828270375407301529 xy final 0.035450197858829891884 xz final 0.9282722591634232634 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.6985068206227067478 5.6985068206227067478 y final -7.6968512674515094929 7.6968512674515094929 z final -5.6828270375407301529 5.6828270375407301529 xy final 0.035450197858829891884 xz final 0.9282722591634232634 yz final -0.071915755478065973572 remap Changing box ... triclinic box = (-5.6985068 -7.6949333 -5.6814109) to (5.6985068 7.6949333 5.6814109) with tilt (0.035441364 0.92804094 -0.071897835) triclinic box = (-5.6985068 -7.6968513 -5.6814109) to (5.6985068 7.6968513 5.6814109) with tilt (0.035441364 0.92804094 -0.071897835) triclinic box = (-5.6985068 -7.6968513 -5.682827) to (5.6985068 7.6968513 5.682827) with tilt (0.035441364 0.92804094 -0.071897835) triclinic box = (-5.6985068 -7.6968513 -5.682827) to (5.6985068 7.6968513 5.682827) with tilt (0.035450198 0.92804094 -0.071897835) triclinic box = (-5.6985068 -7.6968513 -5.682827) to (5.6985068 7.6968513 5.682827) with tilt (0.035450198 0.92827226 -0.071897835) triclinic box = (-5.6985068 -7.6968513 -5.682827) to (5.6985068 7.6968513 5.682827) with tilt (0.035450198 0.92827226 -0.071915755) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29075476 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002306535 estimated relative force accuracy = 6.9460617e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1407 0.14335694 -1.8434995 -11368.825 -12941.135 -8208.6832 -217.29261 -410.54135 478.85113 -42.512109 -11220.157 -12771.907 -8101.3404 -214.45114 -405.17281 472.58932 Loop time of 4.5e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105892 ave 105892 max 105892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105892 Ave neighs/atom = 551.52083 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.699926832289944123 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.699926832289944123 5.699926832289944123 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.699926832289944123 5.699926832289944123 y final -7.6987692468353756681 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.699926832289944123 5.699926832289944123 y final -7.6987692468353756681 7.6987692468353756681 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.699926832289944123 5.699926832289944123 y final -7.6987692468353756681 7.6987692468353756681 z final -5.6842431419607502008 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.699926832289944123 5.699926832289944123 y final -7.6987692468353756681 7.6987692468353756681 z final -5.6842431419607502008 5.6842431419607502008 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.699926832289944123 5.699926832289944123 y final -7.6987692468353756681 7.6987692468353756681 z final -5.6842431419607502008 5.6842431419607502008 xy final 0.035459031698316274828 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.699926832289944123 5.699926832289944123 y final -7.6987692468353756681 7.6987692468353756681 z final -5.6842431419607502008 5.6842431419607502008 xy final 0.035459031698316274828 xz final 0.92850357545028183726 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.699926832289944123 5.699926832289944123 y final -7.6987692468353756681 7.6987692468353756681 z final -5.6842431419607502008 5.6842431419607502008 xy final 0.035459031698316274828 xz final 0.92850357545028183726 yz final -0.071933676174671529191 remap Changing box ... triclinic box = (-5.6999268 -7.6968513 -5.682827) to (5.6999268 7.6968513 5.682827) with tilt (0.035450198 0.92827226 -0.071915755) triclinic box = (-5.6999268 -7.6987692 -5.682827) to (5.6999268 7.6987692 5.682827) with tilt (0.035450198 0.92827226 -0.071915755) triclinic box = (-5.6999268 -7.6987692 -5.6842431) to (5.6999268 7.6987692 5.6842431) with tilt (0.035450198 0.92827226 -0.071915755) triclinic box = (-5.6999268 -7.6987692 -5.6842431) to (5.6999268 7.6987692 5.6842431) with tilt (0.035459032 0.92827226 -0.071915755) triclinic box = (-5.6999268 -7.6987692 -5.6842431) to (5.6999268 7.6987692 5.6842431) with tilt (0.035459032 0.92850358 -0.071915755) triclinic box = (-5.6999268 -7.6987692 -5.6842431) to (5.6999268 7.6987692 5.6842431) with tilt (0.035459032 0.92850358 -0.071933676) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2892321 grid = 15 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00026239014 estimated relative force accuracy = 7.901801e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16038 5400 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.37 | 10.37 | 10.37 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 1407 0.15435703 -1.8434448 -12255.646 -13838.992 -8870.9375 -218.59064 -486.12174 482.53093 -42.510846 -12095.382 -13658.023 -8754.9346 -215.73219 -479.76486 476.221 Loop time of 4.71e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105792 ave 105792 max 105792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105792 Ave neighs/atom = 551 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7013468439571806101 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7013468439571806101 5.7013468439571806101 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7013468439571806101 5.7013468439571806101 y final -7.7006872262192400669 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7013468439571806101 5.7013468439571806101 y final -7.7006872262192400669 7.7006872262192400669 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7013468439571806101 5.7013468439571806101 y final -7.7006872262192400669 7.7006872262192400669 z final -5.6856592463807702487 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7013468439571806101 5.7013468439571806101 y final -7.7006872262192400669 7.7006872262192400669 z final -5.6856592463807702487 5.6856592463807702487 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7013468439571806101 5.7013468439571806101 y final -7.7006872262192400669 7.7006872262192400669 z final -5.6856592463807702487 5.6856592463807702487 xy final 0.035467865537802643894 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7013468439571806101 5.7013468439571806101 y final -7.7006872262192400669 7.7006872262192400669 z final -5.6856592463807702487 5.6856592463807702487 xy final 0.035467865537802643894 xz final 0.92873489173714030009 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7013468439571806101 5.7013468439571806101 y final -7.7006872262192400669 7.7006872262192400669 z final -5.6856592463807702487 5.6856592463807702487 xy final 0.035467865537802643894 xz final 0.92873489173714030009 yz final -0.071951596871277070933 remap Changing box ... triclinic box = (-5.7013468 -7.6987692 -5.6842431) to (5.7013468 7.6987692 5.6842431) with tilt (0.035459032 0.92850358 -0.071933676) triclinic box = (-5.7013468 -7.7006872 -5.6842431) to (5.7013468 7.7006872 5.6842431) with tilt (0.035459032 0.92850358 -0.071933676) triclinic box = (-5.7013468 -7.7006872 -5.6856592) to (5.7013468 7.7006872 5.6856592) with tilt (0.035459032 0.92850358 -0.071933676) triclinic box = (-5.7013468 -7.7006872 -5.6856592) to (5.7013468 7.7006872 5.6856592) with tilt (0.035467866 0.92850358 -0.071933676) triclinic box = (-5.7013468 -7.7006872 -5.6856592) to (5.7013468 7.7006872 5.6856592) with tilt (0.035467866 0.92873489 -0.071933676) triclinic box = (-5.7013468 -7.7006872 -5.6856592) to (5.7013468 7.7006872 5.6856592) with tilt (0.035467866 0.92873489 -0.071951597) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29072962 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023097186 estimated relative force accuracy = 6.9556489e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1407 0.16535757 -1.8433861 -13140.768 -14734.908 -9531.2875 -220.11163 -562.09203 485.86693 -42.509493 -12968.93 -14542.223 -9406.6494 -217.23329 -554.7417 479.51338 Loop time of 4.41e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105712 ave 105712 max 105712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105712 Ave neighs/atom = 550.58333 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7027668556244179854 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7027668556244179854 5.7027668556244179854 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7027668556244179854 5.7027668556244179854 y final -7.7026052056031062421 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7027668556244179854 5.7027668556244179854 y final -7.7026052056031062421 7.7026052056031062421 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7027668556244179854 5.7027668556244179854 y final -7.7026052056031062421 7.7026052056031062421 z final -5.6870753508007902965 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7027668556244179854 5.7027668556244179854 y final -7.7026052056031062421 7.7026052056031062421 z final -5.6870753508007902965 5.6870753508007902965 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7027668556244179854 5.7027668556244179854 y final -7.7026052056031062421 7.7026052056031062421 z final -5.6870753508007902965 5.6870753508007902965 xy final 0.035476699377289026838 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7027668556244179854 5.7027668556244179854 y final -7.7026052056031062421 7.7026052056031062421 z final -5.6870753508007902965 5.6870753508007902965 xy final 0.035476699377289026838 xz final 0.92896620802399898498 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7027668556244179854 5.7027668556244179854 y final -7.7026052056031062421 7.7026052056031062421 z final -5.6870753508007902965 5.6870753508007902965 xy final 0.035476699377289026838 xz final 0.92896620802399898498 yz final -0.071969517567882626552 remap Changing box ... triclinic box = (-5.7027669 -7.7006872 -5.6856592) to (5.7027669 7.7006872 5.6856592) with tilt (0.035467866 0.92873489 -0.071951597) triclinic box = (-5.7027669 -7.7026052 -5.6856592) to (5.7027669 7.7026052 5.6856592) with tilt (0.035467866 0.92873489 -0.071951597) triclinic box = (-5.7027669 -7.7026052 -5.6870754) to (5.7027669 7.7026052 5.6870754) with tilt (0.035467866 0.92873489 -0.071951597) triclinic box = (-5.7027669 -7.7026052 -5.6870754) to (5.7027669 7.7026052 5.6870754) with tilt (0.035476699 0.92873489 -0.071951597) triclinic box = (-5.7027669 -7.7026052 -5.6870754) to (5.7027669 7.7026052 5.6870754) with tilt (0.035476699 0.92896621 -0.071951597) triclinic box = (-5.7027669 -7.7026052 -5.6870754) to (5.7027669 7.7026052 5.6870754) with tilt (0.035476699 0.92896621 -0.071969518) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29071705 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023113117 estimated relative force accuracy = 6.9604466e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1407 0.17636045 -1.8433205 -14022.902 -15627.502 -10188.522 -221.88418 -638.26749 490.34942 -42.507982 -13839.528 -15423.146 -10055.29 -218.98266 -629.92104 483.93725 Loop time of 4.51e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105612 ave 105612 max 105612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105612 Ave neighs/atom = 550.0625 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7041868672916553606 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7041868672916553606 5.7041868672916553606 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7041868672916553606 5.7041868672916553606 y final -7.704523184986971529 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7041868672916553606 5.7041868672916553606 y final -7.704523184986971529 7.704523184986971529 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7041868672916553606 5.7041868672916553606 y final -7.704523184986971529 7.704523184986971529 z final -5.6884914552208112326 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7041868672916553606 5.7041868672916553606 y final -7.704523184986971529 7.704523184986971529 z final -5.6884914552208112326 5.6884914552208112326 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7041868672916553606 5.7041868672916553606 y final -7.704523184986971529 7.704523184986971529 z final -5.6884914552208112326 5.6884914552208112326 xy final 0.035485533216775402843 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7041868672916553606 5.7041868672916553606 y final -7.704523184986971529 7.704523184986971529 z final -5.6884914552208112326 5.6884914552208112326 xy final 0.035485533216775402843 xz final 0.92919752431085755884 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7041868672916553606 5.7041868672916553606 y final -7.704523184986971529 7.704523184986971529 z final -5.6884914552208112326 5.6884914552208112326 xy final 0.035485533216775402843 xz final 0.92919752431085755884 yz final -0.071987438264488182171 remap Changing box ... triclinic box = (-5.7041869 -7.7026052 -5.6870754) to (5.7041869 7.7026052 5.6870754) with tilt (0.035476699 0.92896621 -0.071969518) triclinic box = (-5.7041869 -7.7045232 -5.6870754) to (5.7041869 7.7045232 5.6870754) with tilt (0.035476699 0.92896621 -0.071969518) triclinic box = (-5.7041869 -7.7045232 -5.6884915) to (5.7041869 7.7045232 5.6884915) with tilt (0.035476699 0.92896621 -0.071969518) triclinic box = (-5.7041869 -7.7045232 -5.6884915) to (5.7041869 7.7045232 5.6884915) with tilt (0.035485533 0.92896621 -0.071969518) triclinic box = (-5.7041869 -7.7045232 -5.6884915) to (5.7041869 7.7045232 5.6884915) with tilt (0.035485533 0.92919752 -0.071969518) triclinic box = (-5.7041869 -7.7045232 -5.6884915) to (5.7041869 7.7045232 5.6884915) with tilt (0.035485533 0.92919752 -0.071987438) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29070449 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023129058 estimated relative force accuracy = 6.965247e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1407 0.18736459 -1.84325 -14902.404 -16517.904 -10843.286 -223.6068 -713.47658 494.34755 -42.506355 -14707.529 -16301.904 -10701.492 -220.68275 -704.14664 487.8831 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105568 ave 105568 max 105568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105568 Ave neighs/atom = 549.83333 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7056068789588918477 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7056068789588918477 5.7056068789588918477 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7056068789588918477 5.7056068789588918477 y final -7.7064411643708359279 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7056068789588918477 5.7056068789588918477 y final -7.7064411643708359279 7.7064411643708359279 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7056068789588918477 5.7056068789588918477 y final -7.7064411643708359279 7.7064411643708359279 z final -5.6899075596408303923 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7056068789588918477 5.7056068789588918477 y final -7.7064411643708359279 7.7064411643708359279 z final -5.6899075596408303923 5.6899075596408303923 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7056068789588918477 5.7056068789588918477 y final -7.7064411643708359279 7.7064411643708359279 z final -5.6899075596408303923 5.6899075596408303923 xy final 0.035494367056261778848 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7056068789588918477 5.7056068789588918477 y final -7.7064411643708359279 7.7064411643708359279 z final -5.6899075596408303923 5.6899075596408303923 xy final 0.035494367056261778848 xz final 0.92942884059771602168 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7056068789588918477 5.7056068789588918477 y final -7.7064411643708359279 7.7064411643708359279 z final -5.6899075596408303923 5.6899075596408303923 xy final 0.035494367056261778848 xz final 0.92942884059771602168 yz final -0.072005358961093710035 remap Changing box ... triclinic box = (-5.7056069 -7.7045232 -5.6884915) to (5.7056069 7.7045232 5.6884915) with tilt (0.035485533 0.92919752 -0.071987438) triclinic box = (-5.7056069 -7.7064412 -5.6884915) to (5.7056069 7.7064412 5.6884915) with tilt (0.035485533 0.92919752 -0.071987438) triclinic box = (-5.7056069 -7.7064412 -5.6899076) to (5.7056069 7.7064412 5.6899076) with tilt (0.035485533 0.92919752 -0.071987438) triclinic box = (-5.7056069 -7.7064412 -5.6899076) to (5.7056069 7.7064412 5.6899076) with tilt (0.035494367 0.92919752 -0.071987438) triclinic box = (-5.7056069 -7.7064412 -5.6899076) to (5.7056069 7.7064412 5.6899076) with tilt (0.035494367 0.92942884 -0.071987438) triclinic box = (-5.7056069 -7.7064412 -5.6899076) to (5.7056069 7.7064412 5.6899076) with tilt (0.035494367 0.92942884 -0.072005359) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29069192 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023145007 estimated relative force accuracy = 6.9700502e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1407 0.19837056 -1.8431761 -15779.981 -17405.736 -11496.484 -225.48694 -789.41723 498.9721 -42.504651 -15573.63 -17178.126 -11346.148 -222.53831 -779.09423 492.44718 Loop time of 4.61e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105496 ave 105496 max 105496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105496 Ave neighs/atom = 549.45833 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7070268906261301112 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7070268906261301112 5.7070268906261301112 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7070268906261301112 5.7070268906261301112 y final -7.708359143754702103 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7070268906261301112 5.7070268906261301112 y final -7.708359143754702103 7.708359143754702103 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7070268906261301112 5.7070268906261301112 y final -7.708359143754702103 7.708359143754702103 z final -5.6913236640608513284 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7070268906261301112 5.7070268906261301112 y final -7.708359143754702103 7.708359143754702103 z final -5.6913236640608513284 5.6913236640608513284 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7070268906261301112 5.7070268906261301112 y final -7.708359143754702103 7.708359143754702103 z final -5.6913236640608513284 5.6913236640608513284 xy final 0.035503200895748154853 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7070268906261301112 5.7070268906261301112 y final -7.708359143754702103 7.708359143754702103 z final -5.6913236640608513284 5.6913236640608513284 xy final 0.035503200895748154853 xz final 0.92966015688457470656 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7070268906261301112 5.7070268906261301112 y final -7.708359143754702103 7.708359143754702103 z final -5.6913236640608513284 5.6913236640608513284 xy final 0.035503200895748154853 xz final 0.92966015688457470656 yz final -0.072023279657699265655 remap Changing box ... triclinic box = (-5.7070269 -7.7064412 -5.6899076) to (5.7070269 7.7064412 5.6899076) with tilt (0.035494367 0.92942884 -0.072005359) triclinic box = (-5.7070269 -7.7083591 -5.6899076) to (5.7070269 7.7083591 5.6899076) with tilt (0.035494367 0.92942884 -0.072005359) triclinic box = (-5.7070269 -7.7083591 -5.6913237) to (5.7070269 7.7083591 5.6913237) with tilt (0.035494367 0.92942884 -0.072005359) triclinic box = (-5.7070269 -7.7083591 -5.6913237) to (5.7070269 7.7083591 5.6913237) with tilt (0.035503201 0.92942884 -0.072005359) triclinic box = (-5.7070269 -7.7083591 -5.6913237) to (5.7070269 7.7083591 5.6913237) with tilt (0.035503201 0.92966016 -0.072005359) triclinic box = (-5.7070269 -7.7083591 -5.6913237) to (5.7070269 7.7083591 5.6913237) with tilt (0.035503201 0.92966016 -0.07202328) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29067936 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023160966 estimated relative force accuracy = 6.9748561e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1407 0.20937703 -1.8430996 -16655.29 -18291.579 -12148.042 -226.94299 -865.04689 502.82869 -42.502887 -16437.493 -18052.385 -11989.186 -223.97532 -853.73491 496.25334 Loop time of 4.81e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105424 ave 105424 max 105424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105424 Ave neighs/atom = 549.08333 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7084469022933657101 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7084469022933657101 5.7084469022933657101 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7084469022933657101 5.7084469022933657101 y final -7.7102771231385665018 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7084469022933657101 5.7084469022933657101 y final -7.7102771231385665018 7.7102771231385665018 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7084469022933657101 5.7084469022933657101 y final -7.7102771231385665018 7.7102771231385665018 z final -5.6927397684808704881 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7084469022933657101 5.7084469022933657101 y final -7.7102771231385665018 7.7102771231385665018 z final -5.6927397684808704881 5.6927397684808704881 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7084469022933657101 5.7084469022933657101 y final -7.7102771231385665018 7.7102771231385665018 z final -5.6927397684808704881 5.6927397684808704881 xy final 0.035512034735234530858 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7084469022933657101 5.7084469022933657101 y final -7.7102771231385665018 7.7102771231385665018 z final -5.6927397684808704881 5.6927397684808704881 xy final 0.035512034735234530858 xz final 0.9298914731714331694 yz final $(v_currscale*v_yz_orig) remap change_box all x final -5.7084469022933657101 5.7084469022933657101 y final -7.7102771231385665018 7.7102771231385665018 z final -5.6927397684808704881 5.6927397684808704881 xy final 0.035512034735234530858 xz final 0.9298914731714331694 yz final -0.072041200354304807396 remap Changing box ... triclinic box = (-5.7084469 -7.7083591 -5.6913237) to (5.7084469 7.7083591 5.6913237) with tilt (0.035503201 0.92966016 -0.07202328) triclinic box = (-5.7084469 -7.7102771 -5.6913237) to (5.7084469 7.7102771 5.6913237) with tilt (0.035503201 0.92966016 -0.07202328) triclinic box = (-5.7084469 -7.7102771 -5.6927398) to (5.7084469 7.7102771 5.6927398) with tilt (0.035503201 0.92966016 -0.07202328) triclinic box = (-5.7084469 -7.7102771 -5.6927398) to (5.7084469 7.7102771 5.6927398) with tilt (0.035512035 0.92966016 -0.07202328) triclinic box = (-5.7084469 -7.7102771 -5.6927398) to (5.7084469 7.7102771 5.6927398) with tilt (0.035512035 0.92989147 -0.07202328) triclinic box = (-5.7084469 -7.7102771 -5.6927398) to (5.7084469 7.7102771 5.6927398) with tilt (0.035512035 0.92989147 -0.0720412) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2906668 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00023176934 estimated relative force accuracy = 6.9796647e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1407 0.22038513 -1.8430181 -17527.91 -19174.492 -12798.089 -227.96848 -940.25868 506.80116 -42.501006 -17298.702 -18923.752 -12630.732 -224.98739 -927.96316 500.17385 Loop time of 4.5e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105368 ave 105368 max 105368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105368 Ave neighs/atom = 548.79167 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(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 35.176492448859121964 found at scale 1 at step number 0 change_box all x final $(v_argminscale*v_xlo_orig) $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.6800466689486235339 $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.6800466689486235339 5.6800466689486235339 y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.6800466689486235339 5.6800466689486235339 y final -7.671917535461260762 $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.6800466689486235339 5.6800466689486235339 y final -7.671917535461260762 7.671917535461260762 z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.6800466689486235339 5.6800466689486235339 y final -7.671917535461260762 7.671917535461260762 z final -5.6644176800804686422 $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.6800466689486235339 5.6800466689486235339 y final -7.671917535461260762 7.671917535461260762 z final -5.6644176800804686422 5.6644176800804686422 xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.6800466689486235339 5.6800466689486235339 y final -7.671917535461260762 7.671917535461260762 z final -5.6644176800804686422 5.6644176800804686422 xy final 0.03533535794550699688 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.6800466689486235339 5.6800466689486235339 y final -7.671917535461260762 7.671917535461260762 z final -5.6644176800804686422 5.6644176800804686422 xy final 0.03533535794550699688 xz final 0.92526514743426191423 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -5.6800466689486235339 5.6800466689486235339 y final -7.671917535461260762 7.671917535461260762 z final -5.6644176800804686422 5.6644176800804686422 xy final 0.03533535794550699688 xz final 0.92526514743426191423 yz final -0.071682786422193847664 remap Changing box ... triclinic box = (-5.6800467 -7.7102771 -5.6927398) to (5.6800467 7.7102771 5.6927398) with tilt (0.035512035 0.92989147 -0.0720412) triclinic box = (-5.6800467 -7.6719175 -5.6927398) to (5.6800467 7.6719175 5.6927398) with tilt (0.035512035 0.92989147 -0.0720412) triclinic box = (-5.6800467 -7.6719175 -5.6644177) to (5.6800467 7.6719175 5.6644177) with tilt (0.035512035 0.92989147 -0.0720412) triclinic box = (-5.6800467 -7.6719175 -5.6644177) to (5.6800467 7.6719175 5.6644177) with tilt (0.035335358 0.92989147 -0.0720412) triclinic box = (-5.6800467 -7.6719175 -5.6644177) to (5.6800467 7.6719175 5.6644177) with tilt (0.035335358 0.92526515 -0.0720412) triclinic box = (-5.6800467 -7.6719175 -5.6644177) to (5.6800467 7.6719175 5.6644177) with tilt (0.035335358 0.92526515 -0.071682786) # 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) = 0.29091825 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022859301 estimated relative force accuracy = 6.8840107e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1407 0 -1.8438597 377.99186 -1067.683 582.76342 -198.81671 580.94304 432.98417 -42.520415 373.04896 -1053.7212 575.14278 -196.21684 573.3462 427.32215 1415 0 -1.8438647 -6.4446878 -99.397415 136.12792 -160.91045 282.54262 88.125475 -42.520529 -6.3604124 -98.097621 134.34781 -158.80627 278.84789 86.973082 Loop time of 0.117383 on 1 procs for 8 steps with 192 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 = -42.5204146474527 -42.5205293657381 -42.5205293657381 Force two-norm initial, final = 43.350145 10.514969 Force max component initial, final = 30.359559 8.0573314 Final line search alpha, max atom move = 1.2120173e-08 9.765625e-08 Iterations, force evaluations = 8 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062109 | 0.062109 | 0.062109 | 0.0 | 52.91 Bond | 0.00027804 | 0.00027804 | 0.00027804 | 0.0 | 0.24 Kspace | 0.018868 | 0.018868 | 0.018868 | 0.0 | 16.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005884 | 0.0005884 | 0.0005884 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1149e-05 | 2.1149e-05 | 2.1149e-05 | 0.0 | 0.02 Other | | 0.03552 | | | 30.26 Nlocal: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106872 ave 106872 max 106872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106872 Ave neighs/atom = 556.625 Ave special neighs/atom = 2.6666667 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) = 0.29091326 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022868852 estimated relative force accuracy = 6.886887e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 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) = 10.44 | 10.44 | 10.44 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1415 0.02683599 -1.8438647 -6.9138189 -99.870735 134.59864 -160.73275 282.79608 87.978048 -42.520529 -6.8234087 -98.564752 132.83853 -158.63089 279.09803 86.827582 1464 0.0012623067 -1.843868 457.79036 -872.62177 439.6641 -197.70475 615.46108 390.21444 -42.520606 451.80395 -861.21072 433.91473 -195.11941 607.41286 385.11171 Loop time of 0.152166 on 1 procs for 49 steps with 192 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 = -42.5205293565643 -42.5206047110804 -42.5206055169456 Force two-norm initial, final = 5.2691561 0.22980264 Force max component initial, final = 0.61885263 0.029109483 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 49 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11543 | 0.11543 | 0.11543 | 0.0 | 75.86 Bond | 0.00046327 | 0.00046327 | 0.00046327 | 0.0 | 0.30 Kspace | 0.034849 | 0.034849 | 0.034849 | 0.0 | 22.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011107 | 0.0011107 | 0.0011107 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003092 | | | 0.20 Nlocal: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106848 ave 106848 max 106848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106848 Ave neighs/atom = 556.5 Ave special neighs/atom = 2.6666667 Neighbor list builds = 0 Dangerous builds = 0 if "(${fmax_eVperA}<${ftol}) && ($(abs(v_pxx_bar))<${stol}) && ($(abs(v_pyy_bar))<${stol}) && ($(abs(v_pzz_bar))<${stol}) && ($(abs(v_pxy_bar))<${stol}) && ($(abs(v_pxz_bar))<${stol}) && ($(abs(v_pyz_bar))<${stol})" then "jump SELF break" jump SELF break print "======================================" ====================================== print "Relaxed a = (${delx_A}, 0.0, 0.0) Angstrom" Relaxed a = (11.3618278111129, 0.0, 0.0) Angstrom print "Relaxed b = (${xy_A}, ${dely_A}, 0.0) Angstrom" Relaxed b = (0.0338313324762635, 15.3366101146161, 0.0) Angstrom print "Relaxed c = (${xz_A}, ${yz_A}, ${delz_A}) Angstrom" Relaxed c = (0.930078778561738, -0.0667576688306684, 11.3326662109245) Angstrom print "Energy per atom = ${E_eV} eV/atom" Energy per atom = -1.84386795555297 eV/atom print "======================================" ====================================== print "${delx_A}" file ${resultsfile} print "${delx_A}" file output/lammps_results0.txt 11.3618278111129 print "${dely_A}" append ${resultsfile} print "${dely_A}" append output/lammps_results0.txt 15.3366101146161 print "${delz_A}" append ${resultsfile} print "${delz_A}" append output/lammps_results0.txt 11.3326662109245 print "${xy_A}" append ${resultsfile} print "${xy_A}" append output/lammps_results0.txt 0.0338313324762635 print "${xz_A}" append ${resultsfile} print "${xz_A}" append output/lammps_results0.txt 0.930078778561738 print "${yz_A}" append ${resultsfile} print "${yz_A}" append output/lammps_results0.txt -0.0667576688306684 print "${E_eV}" append ${resultsfile} print "${E_eV}" append output/lammps_results0.txt -1.84386795555297 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) = 0.29091326 grid = 16 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00022868852 estimated relative force accuracy = 6.886887e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16767 5760 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Total wall time: 0:00:09