# Initialize model boundary p p p kim init ${model} metal unit_conversion_mode kim init Sim_LAMMPS_IFF_CHARMM_GUI_HeinzLinMishra_2023_Nanomaterials__SM_232384752957_000 metal unit_conversion_mode #=== KIM is looking for 'Portable Models' in these directories === # 1: . # 2: /scratch.global/bwaters/jobs/bwaters/job-a6d8a078-dbbc-4e3a-93b1-bbc46370fec9-007-74df6fa6-2355-465e-a74c-668270efff43/TE_889550055760_000-and-SM_232384752957_000-1709929872/staged_job_files/repository/mo # 3: /home/tadmor/bwaters/.kim-api/2.3.0+GNU.GNU.GNU.2024-03-08-19-40-46/portable-models-dir # 4: /usr/local/lib/kim-api/portable-models #=== KIM is looking for 'Simulator Models' in these directories === # 1: . # 2: /scratch.global/bwaters/jobs/bwaters/job-a6d8a078-dbbc-4e3a-93b1-bbc46370fec9-007-74df6fa6-2355-465e-a74c-668270efff43/TE_889550055760_000-and-SM_232384752957_000-1709929872/staged_job_files/repository/sm # 3: /home/tadmor/bwaters/.kim-api/2.3.0+GNU.GNU.GNU.2024-03-08-19-40-46/simulator-models-dir # 4: /usr/local/lib/kim-api/simulator-models #=== BEGIN kim init ========================================== # Using KIM Simulator Model : Sim_LAMMPS_IFF_CHARMM_GUI_HeinzLinMishra_2023_Nanomaterials__SM_232384752957_000 # For Simulator : LAMMPS 28 Mar 2023 - Update 1 # Running on : LAMMPS 2 Aug 2023 # # Conversion factors from metal to real: variable _u_mass internal 1.000000000000e+00 variable _u_distance internal 1.000000000000e+00 variable _u_time internal 1.000000000000e+03 variable _u_energy internal 2.306054801207e+01 variable _u_velocity internal 1.000000000000e-03 variable _u_force internal 2.306054801207e+01 variable _u_torque internal 2.306054801207e+01 variable _u_temperature internal 1.000000000000e+00 variable _u_pressure internal 9.869232667160e-01 variable _u_viscosity internal 1.000000000000e+00 variable _u_charge internal 1.000000000000e+00 variable _u_dipole internal 1.000000000000e+00 variable _u_efield internal 1.000000000000e+00 variable _u_density internal 1.000000000000e+00 # units real neighbor 2.0 bin # Angstroms timestep 1.0 # femtoseconds atom_style full neigh_modify one 4000 #=== END kim init ============================================ # Read and set up geometry, topology and model print "==============================================================" ============================================================== print "Input datafile = ${datafile}" Input datafile = input0.dat print "==============================================================" ============================================================== read_data ${datafile} read_data input0.dat Reading data file ... orthogonal box = (-3.4955 -3.498 -6.238) to (3.4955 3.498 6.238) 1 by 1 by 1 MPI processor grid reading atom labelmap ... reading bond labelmap ... reading angle labelmap ... reading atoms ... 48 atoms scanning bonds ... 4 = max bonds/atom scanning angles ... 6 = max angles/atom reading bonds ... 32 bonds reading angles ... 48 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 = 0.018 seconds change_box all triclinic Changing box ... triclinic box = (-3.4955 -3.498 -6.238) to (3.4955 3.498 6.238) 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 48 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 48==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 48==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 $(count(sm_charged))>0 then "special_bonds lj/coul 0 0 1" if 48>0 then "special_bonds lj/coul 0 0 1" special_bonds lj/coul 0 0 1 Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 1 special bond factors coul: 0 0 1 4 = max # of 1-2 neighbors 3 = max # of 1-3 neighbors 4 = max # of special neighbors special bonds CPU = 0.000 seconds if (${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)&&(48>0) then "kspace_modify slab 3.0" pair_modify mix arithmetic include /tmp/kim-shared-library-parameter-file-directory-XXXXXXRxHmOD/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 """ if """ $(is_typelabel(atom,IH_SC)) """ then """ mass IH_SC 1.007970 """ """ pair_coeff IH_SC IH_SC 0.015000000000000 0.966625109182268 """ if """ $(is_typelabel(atom,ICA_H)) """ then """ mass ICA_H 40.080000 """ """ pair_coeff ICA_H ICA_H 0.130000000000000 2.939965769863119 """ if """ $(is_typelabel(atom,ICA_E)) """ then """ mass ICA_E 40.080000 """ """ pair_coeff ICA_E ICA_E 0.240000000000000 3.251780321212238 """ if """ $(is_typelabel(atom,ICA_T)) """ then """ mass ICA_T 40.080000 """ """ pair_coeff ICA_T ICA_T 0.240000000000000 3.296325257119256 """ if """ $(is_typelabel(atom,IOC1)) """ then """ mass IOC1 15.999400 """ """ pair_coeff IOC1 IOC1 0.080000000000000 2.806330962142069 """ if """ $(is_typelabel(atom,IOC2)) """ then """ mass IOC2 15.999400 """ """ pair_coeff IOC2 IOC2 0.080000000000000 3.118145513491188 """ if """ $(is_typelabel(atom,IOC3)) """ then """ mass IOC3 15.999400 """ """ pair_coeff IOC3 IOC3 0.080000000000000 3.118145513491188 """ if """ $(is_typelabel(atom,IOC4)) """ then """ mass IOC4 15.999400 """ """ pair_coeff IOC4 IOC4 0.080000000000000 3.029055641677153 """ if """ $(is_typelabel(atom,IOC5)) """ then """ mass IOC5 15.999400 """ """ pair_coeff IOC5 IOC5 0.120000000000000 3.091418551946977 """ if """ $(is_typelabel(atom,IOC6)) """ then """ mass IOC6 15.999400 """ """ pair_coeff IOC6 IOC6 0.080000000000000 3.118145513491188 """ if """ $(is_typelabel(atom,IOC7)) """ then """ mass IOC7 15.999400 """ """ pair_coeff IOC7 IOC7 0.080000000000000 3.118145513491188 """ if """ $(is_typelabel(atom,IOC8)) """ then """ mass IOC8 15.999400 """ """ pair_coeff IOC8 IOC8 0.080000000000000 3.118145513491188 """ if """ $(is_typelabel(atom,IOC9)) """ then """ mass IOC9 15.999400 """ """ pair_coeff IOC9 IOC9 0.080000000000000 3.118145513491188 """ if """ $(is_typelabel(atom,IOC10)) """ then """ mass IOC10 15.999400 """ """ pair_coeff IOC10 IOC10 0.080000000000000 3.118145513491188 """ if """ $(is_typelabel(atom,IOC11)) """ then """ mass IOC11 15.999400 """ """ pair_coeff IOC11 IOC11 0.080000000000000 3.118145513491188 """ if """ $(is_typelabel(atom,IOC12)) """ then """ mass IOC12 15.999400 """ """ pair_coeff IOC12 IOC12 0.080000000000000 3.118145513491188 """ if """ $(is_typelabel(atom,IOC13)) """ then """ mass IOC13 15.999400 """ """ pair_coeff IOC13 IOC13 0.080000000000000 3.118145513491188 """ if """ $(is_typelabel(atom,IOC14)) """ then """ mass IOC14 15.999400 """ """ pair_coeff IOC14 IOC14 0.080000000000000 3.118145513491188 """ if """ $(is_typelabel(atom,IS_AN)) """ then """ mass IS_AN 32.080000 """ """ pair_coeff IS_AN IS_AN 0.450000000000000 3.586758239233006 """ if """ $(is_typelabel(atom,IO2_SC)) """ then """ mass IO2_SC 15.999400 """ """ pair_coeff IO2_SC IO2_SC 0.080000000000000 3.421051077658903 """ if """ $(is_typelabel(atom,IHOC)) """ then """ mass IHOC 1.007970 """ """ pair_coeff IHOC IHOC 0.015000000000000 0.966625109182268 """ if """ $(is_typelabel(atom,IH1O)) """ then """ mass IH1O 1.007970 """ """ pair_coeff IH1O IH1O 0.008000000000000 0.968406906618549 """ if """ $(is_typelabel(atom,IOC23)) """ then """ mass IOC23 15.999400 """ """ pair_coeff IOC23 IOC23 0.054000000000000 3.091418551946977 """ if """ $(is_typelabel(atom,IOC24)) """ then """ mass IOC24 15.999400 """ """ pair_coeff IOC24 IOC24 0.122000000000000 3.091418551946977 """ if """ $(is_typelabel(atom,IPAP)) """ then """ mass IPAP 30.973800 """ """ pair_coeff IPAP IPAP 0.280000000000000 3.830864488003459 """ if """ $(is_typelabel(atom,IOAP1)) """ then """ mass IOAP1 15.999400 """ """ pair_coeff IOAP1 IOAP1 0.070000000000000 3.029055641677153 """ if """ $(is_typelabel(atom,IOAP2)) """ then """ mass IOAP2 15.999400 """ """ pair_coeff IOAP2 IOAP2 0.080000000000000 3.296325257119256 """ if """ $(is_typelabel(atom,IHOP)) """ then """ mass IHOP 1.008000 """ """ pair_coeff IHOP IHOP 0.000000000000000 0.000178179743628 """ if """ $(is_typelabel(atom,ICPEO)) """ then """ mass ICPEO 12.011150 """ """ pair_coeff ICPEO ICPEO 0.068000000000000 3.723956641826618 """ if """ $(is_typelabel(atom,IHPEO)) """ then """ mass IHPEO 1.007970 """ """ pair_coeff IHPEO IHPEO 0.031000000000000 2.227246795350848 """ if """ $(is_typelabel(atom,IOPEO)) """ then """ mass IOPEO 15.999400 """ """ pair_coeff IOPEO IOPEO 0.300000000000000 2.939965769863119 """ if """ $(is_typelabel(atom,ST)) """ then """ mass ST 32.060000 """ """ pair_coeff ST ST 0.450000000000000 3.563594872561357 """ if """ $(is_typelabel(atom,IMO1)) """ then """ mass IMO1 95.950000 """ """ pair_coeff IMO1 IMO1 0.070000000000000 4.276313847073628 """ if """ $(is_typelabel(atom,IMO2)) """ then """ mass IMO2 95.950000 """ """ pair_coeff IMO2 IMO2 0.070000000000000 4.276313847073628 """ if """ $(is_typelabel(atom,ISM1)) """ then """ mass ISM1 32.080000 """ """ pair_coeff ISM1 ISM1 0.300000000000000 3.421051077658903 """ if """ $(is_typelabel(atom,ISM2)) """ then """ mass ISM2 32.080000 """ """ pair_coeff ISM2 ISM2 0.300000000000000 3.421051077658903 """ if """ $(is_typelabel(atom,ISM3)) """ then """ mass ISM3 32.080000 """ """ pair_coeff ISM3 ISM3 0.300000000000000 3.421051077658903 """ if """ $(is_typelabel(atom,ISM4)) """ then """ mass ISM4 32.080000 """ """ pair_coeff ISM4 ISM4 0.300000000000000 3.421051077658903 """ if """ $(is_typelabel(atom,IAG)) """ then """ mass IAG 107.868200 """ """ pair_coeff IAG IAG 4.560000000000000 2.632605712104703 """ if """ $(is_typelabel(atom,IAL)) """ then """ mass IAL 26.981539 """ """ pair_coeff IAL IAL 4.020000000000000 2.605878750560492 """ if """ $(is_typelabel(atom,IAU)) """ then """ mass IAU 196.966500 """ """ pair_coeff IAU IAU 5.290000000000000 2.629042117232141 """ if """ $(is_typelabel(atom,AUL)) """ then """ mass AUL 196.966500 """ """ pair_coeff AUL AUL 5.290000000000000 2.629042117232141 """ if """ $(is_typelabel(atom,AUS)) """ then """ mass AUS 196.966500 """ """ pair_coeff AUS AUS 5.290000000000000 2.629042117232141 """ if """ $(is_typelabel(atom,AUD)) """ then """ mass AUD 196.966500 """ """ pair_coeff AUD AUD 5.290000000000000 2.629042117232141 """ if """ $(is_typelabel(atom,ICU)) """ then """ mass ICU 63.546000 """ """ pair_coeff ICU ICU 4.720000000000000 2.330591046655128 """ if """ $(is_typelabel(atom,INI)) """ then """ mass INI 58.693400 """ """ pair_coeff INI INI 5.650000000000000 2.273573528694146 """ if """ $(is_typelabel(atom,IPB)) """ then """ mass IPB 207.200000 """ """ pair_coeff IPB IPB 2.930000000000000 3.176053930170310 """ if """ $(is_typelabel(atom,IPD)) """ then """ mass IPD 106.420000 """ """ pair_coeff IPD IPD 6.150000000000000 2.511443486437616 """ if """ $(is_typelabel(atom,IPT)) """ then """ mass IPT 195.084000 """ """ pair_coeff IPT IPT 7.800000000000000 2.534606853109266 """ if """ $(is_typelabel(atom,IAC)) """ then """ mass IAC 227.000000 """ """ pair_coeff IAC IAC 6.510000000000000 3.423723773813324 """ if """ $(is_typelabel(atom,ICA)) """ then """ mass ICA 40.078000 """ """ pair_coeff ICA ICA 3.360000000000000 3.585867340514866 """ if """ $(is_typelabel(atom,ICE)) """ then """ mass ICE 140.116000 """ """ pair_coeff ICE ICE 6.380000000000000 3.326615813536027 """ if """ $(is_typelabel(atom,IES)) """ then """ mass IES 252.000000 """ """ pair_coeff IES IES 2.880000000000000 3.682084402074022 """ if """ $(is_typelabel(atom,IIR)) """ then """ mass IIR 192.217000 """ """ pair_coeff IIR IIR 9.199999999999999 2.481152930020845 """ if """ $(is_typelabel(atom,IFE)) """ then """ mass IFE 55.847000 """ """ pair_coeff IFE IFE 6.000000000000000 2.307427679983479 """ if """ $(is_typelabel(atom,IRH)) """ then """ mass IRH 102.905500 """ """ pair_coeff IRH IRH 7.840000000000000 2.456207765912915 """ if """ $(is_typelabel(atom,ISR)) """ then """ mass ISR 87.620000 """ """ pair_coeff ISR ISR 3.400000000000000 3.901245486736545 """ if """ $(is_typelabel(atom,ITH)) """ then """ mass ITH 232.037700 """ """ pair_coeff ITH ITH 8.470000000000001 3.281179978910870 """ if """ $(is_typelabel(atom,IYB)) """ then """ mass IYB 173.045000 """ """ pair_coeff IYB IYB 2.710000000000000 3.511922746909218 """ if """ $(is_typelabel(atom,ALO1)) """ then """ mass ALO1 26.981539 """ """ pair_coeff ALO1 ALO1 0.100000000000000 1.657071615741031 """ if """ $(is_typelabel(atom,OAL1)) """ then """ mass OAL1 15.999400 """ """ pair_coeff OAL1 OAL1 0.090000000000000 3.153781462216801 """ if """ $(is_typelabel(atom,CRO1)) """ then """ mass CRO1 51.996000 """ """ pair_coeff CRO1 CRO1 0.200000000000000 1.719434526010855 """ if """ $(is_typelabel(atom,OCR1)) """ then """ mass OCR1 15.999400 """ """ pair_coeff OCR1 OCR1 0.200000000000000 3.064691590402767 """ if """ $(is_typelabel(atom,FEO1)) """ then """ mass FEO1 55.847000 """ """ pair_coeff FEO1 FEO1 0.200000000000000 1.808524397824889 """ if """ $(is_typelabel(atom,OFE1)) """ then """ mass OFE1 15.999400 """ """ pair_coeff OFE1 OFE1 0.200000000000000 3.100327539128381 """ if """ $(is_typelabel(atom,CAO1)) """ then """ mass CAO1 40.080000 """ """ pair_coeff CAO1 CAO1 0.300000000000000 2.583606282606984 """ if """ $(is_typelabel(atom,OCA1)) """ then """ mass OCA1 15.999400 """ """ pair_coeff OCA1 OCA1 0.250000000000000 2.984510705770137 """ if """ $(is_typelabel(atom,MGO1)) """ then """ mass MGO1 24.305000 """ """ pair_coeff MGO1 MGO1 0.400000000000000 1.692707564466644 """ if """ $(is_typelabel(atom,OMG1)) """ then """ mass OMG1 15.999400 """ """ pair_coeff OMG1 OMG1 0.300000000000000 2.984510705770137 """ if """ $(is_typelabel(atom,NIO1)) """ then """ mass NIO1 58.710000 """ """ pair_coeff NIO1 NIO1 0.350000000000000 1.665980602922434 """ if """ $(is_typelabel(atom,ONI1)) """ then """ mass ONI1 15.999400 """ """ pair_coeff ONI1 ONI1 0.400000000000000 2.957783744225926 """ if """ $(is_typelabel(atom,CAO2)) """ then """ mass CAO2 40.080000 """ """ pair_coeff CAO2 CAO2 0.200000000000000 2.637060205695404 """ if """ $(is_typelabel(atom,OCA2)) """ then """ mass OCA2 15.999400 """ """ pair_coeff OCA2 OCA2 0.250000000000000 3.198326398123818 """ if """ $(is_typelabel(atom,NIO2)) """ then """ mass NIO2 58.710000 """ """ pair_coeff NIO2 NIO2 0.300000000000000 1.728343513192258 """ if """ $(is_typelabel(atom,ONI2)) """ then """ mass ONI2 15.999400 """ """ pair_coeff ONI2 ONI2 0.250000000000000 3.064691590402767 """ if """ $(is_typelabel(atom,MGO2)) """ then """ mass MGO2 24.305000 """ """ pair_coeff MGO2 MGO2 0.300000000000000 1.728343513192258 """ if """ $(is_typelabel(atom,OMG2)) """ then """ mass OMG2 15.999400 """ """ pair_coeff OMG2 OMG2 0.250000000000000 3.127054500672591 """ if """ $(is_typelabel(atom,ICG1)) """ then """ mass ICG1 10.011150 """ """ pair_coeff ICG1 ICG1 0.069000000000000 3.429960064840306 """ if """ $(is_typelabel(atom,ICGE)) """ then """ mass ICGE 1.000000 """ """ pair_coeff ICGE ICGE 0.000000000000000 0.001781797436281 """ if """ $(is_typelabel(atom,IW1)) """ then """ mass IW1 183.840000 """ """ pair_coeff IW1 IW1 0.052000000000000 4.365403718887663 """ if """ $(is_typelabel(atom,IW2)) """ then """ mass IW2 183.840000 """ """ pair_coeff IW2 IW2 0.052000000000000 4.365403718887663 """ if """ $(is_typelabel(atom,ISW1)) """ then """ mass ISW1 32.060000 """ """ pair_coeff ISW1 ISW1 0.370000000000000 3.296325257119256 """ if """ $(is_typelabel(atom,ISW2)) """ then """ mass ISW2 32.060000 """ """ pair_coeff ISW2 ISW2 0.370000000000000 3.296325257119256 """ if """ $(is_typelabel(atom,ISW3)) """ then """ mass ISW3 32.060000 """ """ pair_coeff ISW3 ISW3 0.370000000000000 3.296325257119256 """ if """ $(is_typelabel(atom,ISW4)) """ then """ mass ISW4 32.060000 """ """ pair_coeff ISW4 ISW4 0.370000000000000 3.296325257119256 """ if """ $(is_typelabel(atom,LI)) """ then """ mass LI 6.941000 """ """ pair_coeff LI LI 0.035000000000000 1.541254782382787 """ if """ $(is_typelabel(atom,COO)) """ then """ mass COO 58.933200 """ """ pair_coeff COO COO 0.040000000000000 4.009044231631527 """ if """ $(is_typelabel(atom,OCO1)) """ then """ mass OCO1 15.999400 """ """ pair_coeff OCO1 OCO1 0.210000000000000 2.984510705770137 """ if """ $(is_typelabel(atom,OCO2)) """ then """ mass OCO2 15.999400 """ """ pair_coeff OCO2 OCO2 0.210000000000000 2.984510705770137 """ if """ $(is_typelabel(atom,H2G)) """ then """ mass H2G 2.016000 """ """ pair_coeff H2G H2G 0.015300000000000 2.599642459533510 """ if """ $(is_typelabel(atom,N2G)) """ then """ mass N2G 28.014000 """ """ pair_coeff N2G N2G 0.079700000000000 3.219707967359186 """ if """ $(is_typelabel(atom,O2G)) """ then """ mass O2G 31.998800 """ """ pair_coeff O2G O2G 0.104700000000000 2.937293073708699 """ if """ $(is_typelabel(bond,IAY1-IOY4)) """ then """ bond_coeff IAY1-IOY4 430.000000000000000 2.041200000000000 """ 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 """ 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 """ 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 -3.4954999999999998295 variable xhi_orig string $(xhi) variable xhi_orig string 3.4954999999999998295 variable ylo_orig string $(ylo) variable ylo_orig string -3.4980000000000002203 variable yhi_orig string $(yhi) variable yhi_orig string 3.4980000000000002203 variable zlo_orig string $(zlo) variable zlo_orig string -6.2380000000000004334 variable zhi_orig string $(zhi) variable zhi_orig string 6.2380000000000004334 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 -3.4780224999999997948 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4780224999999997948 3.4780224999999997948 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4780224999999997948 3.4780224999999997948 y final -3.4805100000000002147 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4780224999999997948 3.4780224999999997948 y final -3.4805100000000002147 3.4805100000000002147 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4780224999999997948 3.4780224999999997948 y final -3.4805100000000002147 3.4805100000000002147 z final -6.2068100000000008265 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4780224999999997948 3.4780224999999997948 y final -3.4805100000000002147 3.4805100000000002147 z final -6.2068100000000008265 6.2068100000000008265 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4780224999999997948 3.4780224999999997948 y final -3.4805100000000002147 3.4805100000000002147 z final -6.2068100000000008265 6.2068100000000008265 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4780224999999997948 3.4780224999999997948 y final -3.4805100000000002147 3.4805100000000002147 z final -6.2068100000000008265 6.2068100000000008265 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4780224999999997948 3.4780224999999997948 y final -3.4805100000000002147 3.4805100000000002147 z final -6.2068100000000008265 6.2068100000000008265 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-3.4780225 -3.498 -6.238) to (3.4780225 3.498 6.238) with tilt (0 0 0) triclinic box = (-3.4780225 -3.48051 -6.238) to (3.4780225 3.48051 6.238) with tilt (0 0 0) triclinic box = (-3.4780225 -3.48051 -6.20681) to (3.4780225 3.48051 6.20681) with tilt (0 0 0) triclinic box = (-3.4780225 -3.48051 -6.20681) to (3.4780225 3.48051 6.20681) with tilt (0 0 0) triclinic box = (-3.4780225 -3.48051 -6.20681) to (3.4780225 3.48051 6.20681) with tilt (0 0 0) triclinic box = (-3.4780225 -3.48051 -6.20681) to (3.4780225 3.48051 6.20681) 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) = 0.29559737 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019039072 estimated relative force accuracy = 5.7335598e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 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 = 1 1 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) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.53557818 -3.4886725 93743.7 13294.127 -21142.001 -2.4119286e-11 1.1406892e-09 1.0901553e-10 -80.450699 92517.839 13120.283 -20865.533 -2.3803885e-11 1.1257727e-09 1.0758996e-10 Loop time of 1.964e-06 on 1 procs for 0 steps with 48 atoms 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.964e-06 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21920 ave 21920 max 21920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21920 Ave neighs/atom = 456.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 28257.529805825412041 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 -3.4788963749999997077 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4788963749999997077 3.4788963749999997077 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4788963749999997077 3.4788963749999997077 y final -3.481384500000000326 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4788963749999997077 3.4788963749999997077 y final -3.481384500000000326 3.481384500000000326 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4788963749999997077 3.4788963749999997077 y final -3.481384500000000326 3.481384500000000326 z final -6.2083694999999998743 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4788963749999997077 3.4788963749999997077 y final -3.481384500000000326 3.481384500000000326 z final -6.2083694999999998743 6.2083694999999998743 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4788963749999997077 3.4788963749999997077 y final -3.481384500000000326 3.481384500000000326 z final -6.2083694999999998743 6.2083694999999998743 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4788963749999997077 3.4788963749999997077 y final -3.481384500000000326 3.481384500000000326 z final -6.2083694999999998743 6.2083694999999998743 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4788963749999997077 3.4788963749999997077 y final -3.481384500000000326 3.481384500000000326 z final -6.2083694999999998743 6.2083694999999998743 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-3.4788964 -3.48051 -6.20681) to (3.4788964 3.48051 6.20681) with tilt (0 0 0) triclinic box = (-3.4788964 -3.4813845 -6.20681) to (3.4788964 3.4813845 6.20681) with tilt (0 0 0) triclinic box = (-3.4788964 -3.4813845 -6.2083695) to (3.4788964 3.4813845 6.2083695) with tilt (0 0 0) triclinic box = (-3.4788964 -3.4813845 -6.2083695) to (3.4788964 3.4813845 6.2083695) with tilt (0 0 0) triclinic box = (-3.4788964 -3.4813845 -6.2083695) to (3.4788964 3.4813845 6.2083695) with tilt (0 0 0) triclinic box = (-3.4788964 -3.4813845 -6.2083695) to (3.4788964 3.4813845 6.2083695) 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) = 0.29558532 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019051732 estimated relative force accuracy = 5.7373725e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.53932888 -3.4888384 92542.844 12424.948 -22184.418 -2.7827718e-11 1.7476161e-09 -1.9133391e-11 -80.454525 91332.686 12262.47 -21894.319 -2.7463822e-11 1.724763e-09 -1.8883189e-11 Loop time of 8.82e-07 on 1 procs for 0 steps with 48 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.82e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21888 ave 21888 max 21888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21888 Ave neighs/atom = 456 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 27233.612698950375488 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 -3.4797702500000000647 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4797702500000000647 3.4797702500000000647 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4797702500000000647 3.4797702500000000647 y final -3.4822590000000004373 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4797702500000000647 3.4797702500000000647 y final -3.4822590000000004373 3.4822590000000004373 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4797702500000000647 3.4797702500000000647 y final -3.4822590000000004373 3.4822590000000004373 z final -6.2099290000000006984 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4797702500000000647 3.4797702500000000647 y final -3.4822590000000004373 3.4822590000000004373 z final -6.2099290000000006984 6.2099290000000006984 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4797702500000000647 3.4797702500000000647 y final -3.4822590000000004373 3.4822590000000004373 z final -6.2099290000000006984 6.2099290000000006984 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4797702500000000647 3.4797702500000000647 y final -3.4822590000000004373 3.4822590000000004373 z final -6.2099290000000006984 6.2099290000000006984 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4797702500000000647 3.4797702500000000647 y final -3.4822590000000004373 3.4822590000000004373 z final -6.2099290000000006984 6.2099290000000006984 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-3.4797703 -3.4813845 -6.2083695) to (3.4797703 3.4813845 6.2083695) with tilt (0 0 0) triclinic box = (-3.4797703 -3.482259 -6.2083695) to (3.4797703 3.482259 6.2083695) with tilt (0 0 0) triclinic box = (-3.4797703 -3.482259 -6.209929) to (3.4797703 3.482259 6.209929) with tilt (0 0 0) triclinic box = (-3.4797703 -3.482259 -6.209929) to (3.4797703 3.482259 6.209929) with tilt (0 0 0) triclinic box = (-3.4797703 -3.482259 -6.209929) to (3.4797703 3.482259 6.209929) with tilt (0 0 0) triclinic box = (-3.4797703 -3.482259 -6.209929) to (3.4797703 3.482259 6.209929) 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) = 0.29557328 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019064401 estimated relative force accuracy = 5.7411876e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.54309238 -3.4889985 91345.894 11558.336 -23223.452 -2.8295523e-11 1.3675864e-09 2.3712324e-11 -80.458217 90151.388 11407.19 -22919.765 -2.792551e-11 1.3497028e-09 2.3402244e-11 Loop time of 8.62e-07 on 1 procs for 0 steps with 48 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.62e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21856 ave 21856 max 21856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21856 Ave neighs/atom = 455.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 26212.937519129085558 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 -3.4806441249999999776 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4806441249999999776 3.4806441249999999776 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4806441249999999776 3.4806441249999999776 y final -3.4831335000000001045 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4806441249999999776 3.4806441249999999776 y final -3.4831335000000001045 3.4831335000000001045 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4806441249999999776 3.4806441249999999776 y final -3.4831335000000001045 3.4831335000000001045 z final -6.2114885000000006343 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4806441249999999776 3.4806441249999999776 y final -3.4831335000000001045 3.4831335000000001045 z final -6.2114885000000006343 6.2114885000000006343 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4806441249999999776 3.4806441249999999776 y final -3.4831335000000001045 3.4831335000000001045 z final -6.2114885000000006343 6.2114885000000006343 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4806441249999999776 3.4806441249999999776 y final -3.4831335000000001045 3.4831335000000001045 z final -6.2114885000000006343 6.2114885000000006343 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4806441249999999776 3.4806441249999999776 y final -3.4831335000000001045 3.4831335000000001045 z final -6.2114885000000006343 6.2114885000000006343 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-3.4806441 -3.482259 -6.209929) to (3.4806441 3.482259 6.209929) with tilt (0 0 0) triclinic box = (-3.4806441 -3.4831335 -6.209929) to (3.4806441 3.4831335 6.209929) with tilt (0 0 0) triclinic box = (-3.4806441 -3.4831335 -6.2114885) to (3.4806441 3.4831335 6.2114885) with tilt (0 0 0) triclinic box = (-3.4806441 -3.4831335 -6.2114885) to (3.4806441 3.4831335 6.2114885) with tilt (0 0 0) triclinic box = (-3.4806441 -3.4831335 -6.2114885) to (3.4806441 3.4831335 6.2114885) with tilt (0 0 0) triclinic box = (-3.4806441 -3.4831335 -6.2114885) to (3.4806441 3.4831335 6.2114885) 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) = 0.29556123 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019077078 estimated relative force accuracy = 5.7450053e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.54686939 -3.4891515 90153.068 10694.356 -24259.24 -7.0647635e-13 1.4369872e-09 1.604255e-11 -80.461745 88974.16 10554.509 -23942.008 -6.9723794e-13 1.4181961e-09 1.5832766e-11 Loop time of 8.31e-07 on 1 procs for 0 steps with 48 atoms 120.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.31e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21728 ave 21728 max 21728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21728 Ave neighs/atom = 452.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 25195.553652836235415 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 -3.4815179999999998905 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4815179999999998905 3.4815179999999998905 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4815179999999998905 3.4815179999999998905 y final -3.4840080000000002158 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4815179999999998905 3.4815179999999998905 y final -3.4840080000000002158 3.4840080000000002158 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4815179999999998905 3.4815179999999998905 y final -3.4840080000000002158 3.4840080000000002158 z final -6.2130480000000005703 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4815179999999998905 3.4815179999999998905 y final -3.4840080000000002158 3.4840080000000002158 z final -6.2130480000000005703 6.2130480000000005703 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4815179999999998905 3.4815179999999998905 y final -3.4840080000000002158 3.4840080000000002158 z final -6.2130480000000005703 6.2130480000000005703 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4815179999999998905 3.4815179999999998905 y final -3.4840080000000002158 3.4840080000000002158 z final -6.2130480000000005703 6.2130480000000005703 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4815179999999998905 3.4815179999999998905 y final -3.4840080000000002158 3.4840080000000002158 z final -6.2130480000000005703 6.2130480000000005703 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-3.481518 -3.4831335 -6.2114885) to (3.481518 3.4831335 6.2114885) with tilt (0 0 0) triclinic box = (-3.481518 -3.484008 -6.2114885) to (3.481518 3.484008 6.2114885) with tilt (0 0 0) triclinic box = (-3.481518 -3.484008 -6.213048) to (3.481518 3.484008 6.213048) with tilt (0 0 0) triclinic box = (-3.481518 -3.484008 -6.213048) to (3.481518 3.484008 6.213048) with tilt (0 0 0) triclinic box = (-3.481518 -3.484008 -6.213048) to (3.481518 3.484008 6.213048) with tilt (0 0 0) triclinic box = (-3.481518 -3.484008 -6.213048) to (3.481518 3.484008 6.213048) 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) = 0.29554919 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019089763 estimated relative force accuracy = 5.7488254e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.55066074 -3.4892996 88963.798 9832.709 -25291.6 1.3284758e-11 1.8452801e-09 -2.2696395e-11 -80.465161 87800.442 9704.1293 -24960.868 1.3111037e-11 1.8211499e-09 -2.23996e-11 Loop time of 8.12e-07 on 1 procs for 0 steps with 48 atoms 246.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.12e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21728 ave 21728 max 21728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21728 Ave neighs/atom = 452.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 24181.234288204715995 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 -3.4823918749999998035 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4823918749999998035 3.4823918749999998035 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4823918749999998035 3.4823918749999998035 y final -3.4848825000000003271 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4823918749999998035 3.4823918749999998035 y final -3.4848825000000003271 3.4848825000000003271 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4823918749999998035 3.4823918749999998035 y final -3.4848825000000003271 3.4848825000000003271 z final -6.2146075000000005062 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4823918749999998035 3.4823918749999998035 y final -3.4848825000000003271 3.4848825000000003271 z final -6.2146075000000005062 6.2146075000000005062 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4823918749999998035 3.4823918749999998035 y final -3.4848825000000003271 3.4848825000000003271 z final -6.2146075000000005062 6.2146075000000005062 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4823918749999998035 3.4823918749999998035 y final -3.4848825000000003271 3.4848825000000003271 z final -6.2146075000000005062 6.2146075000000005062 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4823918749999998035 3.4823918749999998035 y final -3.4848825000000003271 3.4848825000000003271 z final -6.2146075000000005062 6.2146075000000005062 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-3.4823919 -3.484008 -6.213048) to (3.4823919 3.484008 6.213048) with tilt (0 0 0) triclinic box = (-3.4823919 -3.4848825 -6.213048) to (3.4823919 3.4848825 6.213048) with tilt (0 0 0) triclinic box = (-3.4823919 -3.4848825 -6.2146075) to (3.4823919 3.4848825 6.2146075) with tilt (0 0 0) triclinic box = (-3.4823919 -3.4848825 -6.2146075) to (3.4823919 3.4848825 6.2146075) with tilt (0 0 0) triclinic box = (-3.4823919 -3.4848825 -6.2146075) to (3.4823919 3.4848825 6.2146075) with tilt (0 0 0) triclinic box = (-3.4823919 -3.4848825 -6.2146075) to (3.4823919 3.4848825 6.2146075) 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) = 0.29320079 grid = 12 12 15 stencil order = 5 estimated absolute RMS force accuracy = 0.00023416217 estimated relative force accuracy = 7.0517242e-07 using double precision KISS FFT 3d grid and FFT values/proc = 9702 2160 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.374 | 9.374 | 9.374 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.55446877 -3.4894416 87778.059 8973.818 -26320.714 -1.2827051e-11 1.9038982e-09 -7.2234359e-11 -80.468436 86630.208 8856.4698 -25976.525 -1.2659315e-11 1.8790014e-09 -7.128977e-11 Loop time of 8.82e-07 on 1 procs for 0 steps with 48 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.82e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21664 ave 21664 max 21664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21664 Ave neighs/atom = 451.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 23170.051138346432708 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 -3.4832657500000001605 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4832657500000001605 3.4832657500000001605 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4832657500000001605 3.4832657500000001605 y final -3.4857570000000004384 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4832657500000001605 3.4832657500000001605 y final -3.4857570000000004384 3.4857570000000004384 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4832657500000001605 3.4832657500000001605 y final -3.4857570000000004384 3.4857570000000004384 z final -6.2161670000000004421 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4832657500000001605 3.4832657500000001605 y final -3.4857570000000004384 3.4857570000000004384 z final -6.2161670000000004421 6.2161670000000004421 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4832657500000001605 3.4832657500000001605 y final -3.4857570000000004384 3.4857570000000004384 z final -6.2161670000000004421 6.2161670000000004421 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4832657500000001605 3.4832657500000001605 y final -3.4857570000000004384 3.4857570000000004384 z final -6.2161670000000004421 6.2161670000000004421 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4832657500000001605 3.4832657500000001605 y final -3.4857570000000004384 3.4857570000000004384 z final -6.2161670000000004421 6.2161670000000004421 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-3.4832658 -3.4848825 -6.2146075) to (3.4832658 3.4848825 6.2146075) with tilt (0 0 0) triclinic box = (-3.4832658 -3.485757 -6.2146075) to (3.4832658 3.485757 6.2146075) with tilt (0 0 0) triclinic box = (-3.4832658 -3.485757 -6.216167) to (3.4832658 3.485757 6.216167) with tilt (0 0 0) triclinic box = (-3.4832658 -3.485757 -6.216167) to (3.4832658 3.485757 6.216167) with tilt (0 0 0) triclinic box = (-3.4832658 -3.485757 -6.216167) to (3.4832658 3.485757 6.216167) with tilt (0 0 0) triclinic box = (-3.4832658 -3.485757 -6.216167) to (3.4832658 3.485757 6.216167) 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) = 0.2955251 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019115158 estimated relative force accuracy = 5.7564731e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.55828309 -3.4895768 86597.228 8117.0049 -27346.711 -1.0512455e-11 2.6238682e-09 4.257001e-11 -80.471553 85464.819 8010.861 -26989.105 -1.0374987e-11 2.5895566e-09 4.2013334e-11 Loop time of 7.62e-07 on 1 procs for 0 steps with 48 atoms 131.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.62e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21664 ave 21664 max 21664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21664 Ave neighs/atom = 451.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 22162.191428633548639 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 -3.4841396250000000734 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4841396250000000734 3.4841396250000000734 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4841396250000000734 3.4841396250000000734 y final -3.4866315000000001056 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4841396250000000734 3.4841396250000000734 y final -3.4866315000000001056 3.4866315000000001056 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4841396250000000734 3.4841396250000000734 y final -3.4866315000000001056 3.4866315000000001056 z final -6.2177265000000003781 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4841396250000000734 3.4841396250000000734 y final -3.4866315000000001056 3.4866315000000001056 z final -6.2177265000000003781 6.2177265000000003781 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4841396250000000734 3.4841396250000000734 y final -3.4866315000000001056 3.4866315000000001056 z final -6.2177265000000003781 6.2177265000000003781 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4841396250000000734 3.4841396250000000734 y final -3.4866315000000001056 3.4866315000000001056 z final -6.2177265000000003781 6.2177265000000003781 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4841396250000000734 3.4841396250000000734 y final -3.4866315000000001056 3.4866315000000001056 z final -6.2177265000000003781 6.2177265000000003781 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-3.4841396 -3.485757 -6.216167) to (3.4841396 3.485757 6.216167) with tilt (0 0 0) triclinic box = (-3.4841396 -3.4866315 -6.216167) to (3.4841396 3.4866315 6.216167) with tilt (0 0 0) triclinic box = (-3.4841396 -3.4866315 -6.2177265) to (3.4841396 3.4866315 6.2177265) with tilt (0 0 0) triclinic box = (-3.4841396 -3.4866315 -6.2177265) to (3.4841396 3.4866315 6.2177265) with tilt (0 0 0) triclinic box = (-3.4841396 -3.4866315 -6.2177265) to (3.4841396 3.4866315 6.2177265) with tilt (0 0 0) triclinic box = (-3.4841396 -3.4866315 -6.2177265) to (3.4841396 3.4866315 6.2177265) 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) = 0.29551305 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019127868 estimated relative force accuracy = 5.7603007e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.56211451 -3.4897051 85419.775 7263.6877 -28369.237 -5.2559834e-11 2.8585687e-09 -1.6771977e-11 -80.474512 84302.763 7168.7024 -27998.26 -5.1872523e-11 2.821188e-09 -1.6552654e-11 Loop time of 8.02e-07 on 1 procs for 0 steps with 48 atoms 124.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.02e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21664 ave 21664 max 21664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21664 Ave neighs/atom = 451.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 21157.735166721518908 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 -3.4850134999999999863 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4850134999999999863 3.4850134999999999863 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4850134999999999863 3.4850134999999999863 y final -3.4875060000000002169 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4850134999999999863 3.4850134999999999863 y final -3.4875060000000002169 3.4875060000000002169 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4850134999999999863 3.4850134999999999863 y final -3.4875060000000002169 3.4875060000000002169 z final -6.219286000000000314 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4850134999999999863 3.4850134999999999863 y final -3.4875060000000002169 3.4875060000000002169 z final -6.219286000000000314 6.219286000000000314 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4850134999999999863 3.4850134999999999863 y final -3.4875060000000002169 3.4875060000000002169 z final -6.219286000000000314 6.219286000000000314 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4850134999999999863 3.4850134999999999863 y final -3.4875060000000002169 3.4875060000000002169 z final -6.219286000000000314 6.219286000000000314 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4850134999999999863 3.4850134999999999863 y final -3.4875060000000002169 3.4875060000000002169 z final -6.219286000000000314 6.219286000000000314 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-3.4850135 -3.4866315 -6.2177265) to (3.4850135 3.4866315 6.2177265) with tilt (0 0 0) triclinic box = (-3.4850135 -3.487506 -6.2177265) to (3.4850135 3.487506 6.2177265) with tilt (0 0 0) triclinic box = (-3.4850135 -3.487506 -6.219286) to (3.4850135 3.487506 6.219286) with tilt (0 0 0) triclinic box = (-3.4850135 -3.487506 -6.219286) to (3.4850135 3.487506 6.219286) with tilt (0 0 0) triclinic box = (-3.4850135 -3.487506 -6.219286) to (3.4850135 3.487506 6.219286) with tilt (0 0 0) triclinic box = (-3.4850135 -3.487506 -6.219286) to (3.4850135 3.487506 6.219286) 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) = 0.29550101 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019140586 estimated relative force accuracy = 5.7641308e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.56595963 -3.4898285 84246.085 6412.0541 -29388.585 2.0232988e-11 2.8568783e-09 -6.7505942e-11 -80.477358 83144.421 6328.2054 -29004.278 1.9968406e-11 2.8195197e-09 -6.6623185e-11 Loop time of 7.61e-07 on 1 procs for 0 steps with 48 atoms 131.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.61e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21632 ave 21632 max 21632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21632 Ave neighs/atom = 450.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 20156.11602242913068 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 -3.4858873749999998992 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4858873749999998992 3.4858873749999998992 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4858873749999998992 3.4858873749999998992 y final -3.4883805000000003282 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4858873749999998992 3.4858873749999998992 y final -3.4883805000000003282 3.4883805000000003282 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4858873749999998992 3.4858873749999998992 y final -3.4883805000000003282 3.4883805000000003282 z final -6.2208455000000002499 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4858873749999998992 3.4858873749999998992 y final -3.4883805000000003282 3.4883805000000003282 z final -6.2208455000000002499 6.2208455000000002499 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4858873749999998992 3.4858873749999998992 y final -3.4883805000000003282 3.4883805000000003282 z final -6.2208455000000002499 6.2208455000000002499 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4858873749999998992 3.4858873749999998992 y final -3.4883805000000003282 3.4883805000000003282 z final -6.2208455000000002499 6.2208455000000002499 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4858873749999998992 3.4858873749999998992 y final -3.4883805000000003282 3.4883805000000003282 z final -6.2208455000000002499 6.2208455000000002499 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-3.4858874 -3.487506 -6.219286) to (3.4858874 3.487506 6.219286) with tilt (0 0 0) triclinic box = (-3.4858874 -3.4883805 -6.219286) to (3.4858874 3.4883805 6.219286) with tilt (0 0 0) triclinic box = (-3.4858874 -3.4883805 -6.2208455) to (3.4858874 3.4883805 6.2208455) with tilt (0 0 0) triclinic box = (-3.4858874 -3.4883805 -6.2208455) to (3.4858874 3.4883805 6.2208455) with tilt (0 0 0) triclinic box = (-3.4858874 -3.4883805 -6.2208455) to (3.4858874 3.4883805 6.2208455) with tilt (0 0 0) triclinic box = (-3.4858874 -3.4883805 -6.2208455) to (3.4858874 3.4883805 6.2208455) 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) = 0.29548896 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019153313 estimated relative force accuracy = 5.7679633e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.56981751 -3.4899466 83076.127 5562.7052 -30404.85 -8.9138708e-12 2.4497e-09 2.2980549e-11 -80.480082 81989.763 5489.9632 -30007.254 -8.7973065e-12 2.4176659e-09 2.2680038e-11 Loop time of 7.62e-07 on 1 procs for 0 steps with 48 atoms 131.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.62e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21632 ave 21632 max 21632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21632 Ave neighs/atom = 450.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 19157.490632185625145 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 -3.4867612499999998121 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4867612499999998121 3.4867612499999998121 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4867612499999998121 3.4867612499999998121 y final -3.4892550000000004395 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4867612499999998121 3.4867612499999998121 y final -3.4892550000000004395 3.4892550000000004395 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4867612499999998121 3.4867612499999998121 y final -3.4892550000000004395 3.4892550000000004395 z final -6.2224050000000010741 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4867612499999998121 3.4867612499999998121 y final -3.4892550000000004395 3.4892550000000004395 z final -6.2224050000000010741 6.2224050000000010741 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4867612499999998121 3.4867612499999998121 y final -3.4892550000000004395 3.4892550000000004395 z final -6.2224050000000010741 6.2224050000000010741 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4867612499999998121 3.4867612499999998121 y final -3.4892550000000004395 3.4892550000000004395 z final -6.2224050000000010741 6.2224050000000010741 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4867612499999998121 3.4867612499999998121 y final -3.4892550000000004395 3.4892550000000004395 z final -6.2224050000000010741 6.2224050000000010741 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-3.4867612 -3.4883805 -6.2208455) to (3.4867612 3.4883805 6.2208455) with tilt (0 0 0) triclinic box = (-3.4867612 -3.489255 -6.2208455) to (3.4867612 3.489255 6.2208455) with tilt (0 0 0) triclinic box = (-3.4867612 -3.489255 -6.222405) to (3.4867612 3.489255 6.222405) with tilt (0 0 0) triclinic box = (-3.4867612 -3.489255 -6.222405) to (3.4867612 3.489255 6.222405) with tilt (0 0 0) triclinic box = (-3.4867612 -3.489255 -6.222405) to (3.4867612 3.489255 6.222405) with tilt (0 0 0) triclinic box = (-3.4867612 -3.489255 -6.222405) to (3.4867612 3.489255 6.222405) 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) = 0.29313707 grid = 12 12 15 stencil order = 5 estimated absolute RMS force accuracy = 0.00023498576 estimated relative force accuracy = 7.0765263e-07 using double precision KISS FFT 3d grid and FFT values/proc = 9702 2160 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.374 | 9.374 | 9.374 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.57369227 -3.4900372 81919.151 4722.3318 -31415.749 1.7445191e-11 2.578373e-09 -1.318607e-11 -80.48217 80847.916 4660.5792 -31004.934 1.7217065e-11 2.5446563e-09 -1.3013639e-11 Loop time of 7.92e-07 on 1 procs for 0 steps with 48 atoms 252.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.92e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21632 ave 21632 max 21632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21632 Ave neighs/atom = 450.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 18167.853776571810158 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 -3.487635124999999725 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.487635124999999725 3.487635124999999725 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.487635124999999725 3.487635124999999725 y final -3.4901295000000001068 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.487635124999999725 3.487635124999999725 y final -3.4901295000000001068 3.4901295000000001068 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.487635124999999725 3.487635124999999725 y final -3.4901295000000001068 3.4901295000000001068 z final -6.22396450000000101 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.487635124999999725 3.487635124999999725 y final -3.4901295000000001068 3.4901295000000001068 z final -6.22396450000000101 6.22396450000000101 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.487635124999999725 3.487635124999999725 y final -3.4901295000000001068 3.4901295000000001068 z final -6.22396450000000101 6.22396450000000101 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.487635124999999725 3.487635124999999725 y final -3.4901295000000001068 3.4901295000000001068 z final -6.22396450000000101 6.22396450000000101 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.487635124999999725 3.487635124999999725 y final -3.4901295000000001068 3.4901295000000001068 z final -6.22396450000000101 6.22396450000000101 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-3.4876351 -3.489255 -6.222405) to (3.4876351 3.489255 6.222405) with tilt (0 0 0) triclinic box = (-3.4876351 -3.4901295 -6.222405) to (3.4876351 3.4901295 6.222405) with tilt (0 0 0) triclinic box = (-3.4876351 -3.4901295 -6.2239645) to (3.4876351 3.4901295 6.2239645) with tilt (0 0 0) triclinic box = (-3.4876351 -3.4901295 -6.2239645) to (3.4876351 3.4901295 6.2239645) with tilt (0 0 0) triclinic box = (-3.4876351 -3.4901295 -6.2239645) to (3.4876351 3.4901295 6.2239645) with tilt (0 0 0) triclinic box = (-3.4876351 -3.4901295 -6.2239645) to (3.4876351 3.4901295 6.2239645) 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) = 0.29312433 grid = 12 12 15 stencil order = 5 estimated absolute RMS force accuracy = 0.00023515078 estimated relative force accuracy = 7.0814958e-07 using double precision KISS FFT 3d grid and FFT values/proc = 9702 2160 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.374 | 9.374 | 9.374 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.57757654 -3.4901428 80756.717 3878.0539 -32425.486 -4.7079918e-11 1.8818654e-09 -2.6464365e-11 -80.484605 79700.683 3827.3416 -32001.466 -4.6464267e-11 1.8572568e-09 -2.6118298e-11 Loop time of 7.31e-07 on 1 procs for 0 steps with 48 atoms 273.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21568 ave 21568 max 21568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21568 Ave neighs/atom = 449.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 17175.519390939229197 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 -3.488508999999999638 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.488508999999999638 3.488508999999999638 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.488508999999999638 3.488508999999999638 y final -3.4910040000000002181 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.488508999999999638 3.488508999999999638 y final -3.4910040000000002181 3.4910040000000002181 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.488508999999999638 3.488508999999999638 y final -3.4910040000000002181 3.4910040000000002181 z final -6.2255240000000000578 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.488508999999999638 3.488508999999999638 y final -3.4910040000000002181 3.4910040000000002181 z final -6.2255240000000000578 6.2255240000000000578 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.488508999999999638 3.488508999999999638 y final -3.4910040000000002181 3.4910040000000002181 z final -6.2255240000000000578 6.2255240000000000578 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.488508999999999638 3.488508999999999638 y final -3.4910040000000002181 3.4910040000000002181 z final -6.2255240000000000578 6.2255240000000000578 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.488508999999999638 3.488508999999999638 y final -3.4910040000000002181 3.4910040000000002181 z final -6.2255240000000000578 6.2255240000000000578 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-3.488509 -3.4901295 -6.2239645) to (3.488509 3.4901295 6.2239645) with tilt (0 0 0) triclinic box = (-3.488509 -3.491004 -6.2239645) to (3.488509 3.491004 6.2239645) with tilt (0 0 0) triclinic box = (-3.488509 -3.491004 -6.225524) to (3.488509 3.491004 6.225524) with tilt (0 0 0) triclinic box = (-3.488509 -3.491004 -6.225524) to (3.488509 3.491004 6.225524) with tilt (0 0 0) triclinic box = (-3.488509 -3.491004 -6.225524) to (3.488509 3.491004 6.225524) with tilt (0 0 0) triclinic box = (-3.488509 -3.491004 -6.225524) to (3.488509 3.491004 6.225524) 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) = 0.29545283 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019191542 estimated relative force accuracy = 5.779476e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.58147119 -3.4902379 79599.472 3038.928 -33431.974 -1.9033859e-11 2.271249e-09 -6.0304047e-11 -80.486798 78558.571 2999.1887 -32994.793 -1.8784958e-11 2.2415484e-09 -5.9515467e-11 Loop time of 7.41e-07 on 1 procs for 0 steps with 48 atoms 135.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.41e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21504 ave 21504 max 21504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21504 Ave neighs/atom = 448 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 16187.655688185106555 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 -3.4893828749999995509 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4893828749999995509 3.4893828749999995509 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4893828749999995509 3.4893828749999995509 y final -3.4918785000000003294 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4893828749999995509 3.4893828749999995509 y final -3.4918785000000003294 3.4918785000000003294 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4893828749999995509 3.4893828749999995509 y final -3.4918785000000003294 3.4918785000000003294 z final -6.2270834999999999937 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4893828749999995509 3.4893828749999995509 y final -3.4918785000000003294 3.4918785000000003294 z final -6.2270834999999999937 6.2270834999999999937 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4893828749999995509 3.4893828749999995509 y final -3.4918785000000003294 3.4918785000000003294 z final -6.2270834999999999937 6.2270834999999999937 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4893828749999995509 3.4893828749999995509 y final -3.4918785000000003294 3.4918785000000003294 z final -6.2270834999999999937 6.2270834999999999937 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4893828749999995509 3.4893828749999995509 y final -3.4918785000000003294 3.4918785000000003294 z final -6.2270834999999999937 6.2270834999999999937 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-3.4893829 -3.491004 -6.225524) to (3.4893829 3.491004 6.225524) with tilt (0 0 0) triclinic box = (-3.4893829 -3.4918785 -6.225524) to (3.4893829 3.4918785 6.225524) with tilt (0 0 0) triclinic box = (-3.4893829 -3.4918785 -6.2270835) to (3.4893829 3.4918785 6.2270835) with tilt (0 0 0) triclinic box = (-3.4893829 -3.4918785 -6.2270835) to (3.4893829 3.4918785 6.2270835) with tilt (0 0 0) triclinic box = (-3.4893829 -3.4918785 -6.2270835) to (3.4893829 3.4918785 6.2270835) with tilt (0 0 0) triclinic box = (-3.4893829 -3.4918785 -6.2270835) to (3.4893829 3.4918785 6.2270835) 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) = 0.29544079 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019204302 estimated relative force accuracy = 5.7833185e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.58538164 -3.4903325 78444.51 2199.4576 -34435.388 -3.0829521e-11 1.487176e-09 -2.795781e-11 -80.48898 77418.712 2170.6959 -33985.086 -3.0426372e-11 1.4677286e-09 -2.7592214e-11 Loop time of 7.61e-07 on 1 procs for 0 steps with 48 atoms 131.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.61e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21472 ave 21472 max 21472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21472 Ave neighs/atom = 447.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 15201.440561873985644 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 -3.4902567499999999079 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4902567499999999079 3.4902567499999999079 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4902567499999999079 3.4902567499999999079 y final -3.4927530000000004407 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4902567499999999079 3.4902567499999999079 y final -3.4927530000000004407 3.4927530000000004407 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4902567499999999079 3.4902567499999999079 y final -3.4927530000000004407 3.4927530000000004407 z final -6.2286430000000008178 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4902567499999999079 3.4902567499999999079 y final -3.4927530000000004407 3.4927530000000004407 z final -6.2286430000000008178 6.2286430000000008178 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4902567499999999079 3.4902567499999999079 y final -3.4927530000000004407 3.4927530000000004407 z final -6.2286430000000008178 6.2286430000000008178 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4902567499999999079 3.4902567499999999079 y final -3.4927530000000004407 3.4927530000000004407 z final -6.2286430000000008178 6.2286430000000008178 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4902567499999999079 3.4902567499999999079 y final -3.4927530000000004407 3.4927530000000004407 z final -6.2286430000000008178 6.2286430000000008178 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-3.4902567 -3.4918785 -6.2270835) to (3.4902567 3.4918785 6.2270835) with tilt (0 0 0) triclinic box = (-3.4902567 -3.492753 -6.2270835) to (3.4902567 3.492753 6.2270835) with tilt (0 0 0) triclinic box = (-3.4902567 -3.492753 -6.228643) to (3.4902567 3.492753 6.228643) with tilt (0 0 0) triclinic box = (-3.4902567 -3.492753 -6.228643) to (3.4902567 3.492753 6.228643) with tilt (0 0 0) triclinic box = (-3.4902567 -3.492753 -6.228643) to (3.4902567 3.492753 6.228643) with tilt (0 0 0) triclinic box = (-3.4902567 -3.492753 -6.228643) to (3.4902567 3.492753 6.228643) 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) = 0.29542875 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0001921707 estimated relative force accuracy = 5.7871635e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.58930548 -3.4904207 77293.228 1362.3677 -35435.476 -4.1832252e-11 1.0864457e-09 -5.0365192e-11 -80.491013 76282.485 1344.5524 -34972.096 -4.1285222e-11 1.0722385e-09 -4.970658e-11 Loop time of 8.32e-07 on 1 procs for 0 steps with 48 atoms 240.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.32e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21440 ave 21440 max 21440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21440 Ave neighs/atom = 446.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 14218.313857389752229 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 -3.4911306249999998208 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4911306249999998208 3.4911306249999998208 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4911306249999998208 3.4911306249999998208 y final -3.4936275000000001079 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4911306249999998208 3.4911306249999998208 y final -3.4936275000000001079 3.4936275000000001079 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4911306249999998208 3.4911306249999998208 y final -3.4936275000000001079 3.4936275000000001079 z final -6.2302025000000007537 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4911306249999998208 3.4911306249999998208 y final -3.4936275000000001079 3.4936275000000001079 z final -6.2302025000000007537 6.2302025000000007537 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4911306249999998208 3.4911306249999998208 y final -3.4936275000000001079 3.4936275000000001079 z final -6.2302025000000007537 6.2302025000000007537 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4911306249999998208 3.4911306249999998208 y final -3.4936275000000001079 3.4936275000000001079 z final -6.2302025000000007537 6.2302025000000007537 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4911306249999998208 3.4911306249999998208 y final -3.4936275000000001079 3.4936275000000001079 z final -6.2302025000000007537 6.2302025000000007537 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-3.4911306 -3.492753 -6.228643) to (3.4911306 3.492753 6.228643) with tilt (0 0 0) triclinic box = (-3.4911306 -3.4936275 -6.228643) to (3.4911306 3.4936275 6.228643) with tilt (0 0 0) triclinic box = (-3.4911306 -3.4936275 -6.2302025) to (3.4911306 3.4936275 6.2302025) with tilt (0 0 0) triclinic box = (-3.4911306 -3.4936275 -6.2302025) to (3.4911306 3.4936275 6.2302025) with tilt (0 0 0) triclinic box = (-3.4911306 -3.4936275 -6.2302025) to (3.4911306 3.4936275 6.2302025) with tilt (0 0 0) triclinic box = (-3.4911306 -3.4936275 -6.2302025) to (3.4911306 3.4936275 6.2302025) 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) = 0.29307337 grid = 12 12 15 stencil order = 5 estimated absolute RMS force accuracy = 0.00023581186 estimated relative force accuracy = 7.1014041e-07 using double precision KISS FFT 3d grid and FFT values/proc = 9702 2160 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.374 | 9.374 | 9.374 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.59325425 -3.4904925 76149.549 530.91343 -36430.684 -1.2795231e-11 9.5915063e-10 2.5206944e-11 -80.492669 75153.761 523.97082 -35954.29 -1.2627911e-11 9.4660807e-10 2.4877319e-11 Loop time of 7.01e-07 on 1 procs for 0 steps with 48 atoms 142.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21440 ave 21440 max 21440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21440 Ave neighs/atom = 446.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 13241.14746708381972 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 -3.4920044999999997337 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4920044999999997337 3.4920044999999997337 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4920044999999997337 3.4920044999999997337 y final -3.4945020000000002192 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4920044999999997337 3.4920044999999997337 y final -3.4945020000000002192 3.4945020000000002192 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4920044999999997337 3.4920044999999997337 y final -3.4945020000000002192 3.4945020000000002192 z final -6.2317620000000006897 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4920044999999997337 3.4920044999999997337 y final -3.4945020000000002192 3.4945020000000002192 z final -6.2317620000000006897 6.2317620000000006897 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4920044999999997337 3.4920044999999997337 y final -3.4945020000000002192 3.4945020000000002192 z final -6.2317620000000006897 6.2317620000000006897 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4920044999999997337 3.4920044999999997337 y final -3.4945020000000002192 3.4945020000000002192 z final -6.2317620000000006897 6.2317620000000006897 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4920044999999997337 3.4920044999999997337 y final -3.4945020000000002192 3.4945020000000002192 z final -6.2317620000000006897 6.2317620000000006897 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-3.4920045 -3.4936275 -6.2302025) to (3.4920045 3.4936275 6.2302025) with tilt (0 0 0) triclinic box = (-3.4920045 -3.494502 -6.2302025) to (3.4920045 3.494502 6.2302025) with tilt (0 0 0) triclinic box = (-3.4920045 -3.494502 -6.231762) to (3.4920045 3.494502 6.231762) with tilt (0 0 0) triclinic box = (-3.4920045 -3.494502 -6.231762) to (3.4920045 3.494502 6.231762) with tilt (0 0 0) triclinic box = (-3.4920045 -3.494502 -6.231762) to (3.4920045 3.494502 6.231762) with tilt (0 0 0) triclinic box = (-3.4920045 -3.494502 -6.231762) to (3.4920045 3.494502 6.231762) 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) = 0.29306064 grid = 12 12 15 stencil order = 5 estimated absolute RMS force accuracy = 0.00023597738 estimated relative force accuracy = 7.1063888e-07 using double precision KISS FFT 3d grid and FFT values/proc = 9702 2160 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.374 | 9.374 | 9.374 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.59720166 -3.4905638 75009.866 -301.37093 -37424.295 -5.8660538e-14 1.3692686e-09 5.1975271e-12 -80.494314 74028.982 -297.42999 -36934.908 -5.789345e-14 1.3513631e-09 5.1295604e-12 Loop time of 7.42e-07 on 1 procs for 0 steps with 48 atoms 269.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.42e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21408 ave 21408 max 21408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21408 Ave neighs/atom = 446 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 12265.54810289688794 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 -3.4928783749999996466 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4928783749999996466 3.4928783749999996466 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4928783749999996466 3.4928783749999996466 y final -3.4953765000000003305 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4928783749999996466 3.4928783749999996466 y final -3.4953765000000003305 3.4953765000000003305 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4928783749999996466 3.4928783749999996466 y final -3.4953765000000003305 3.4953765000000003305 z final -6.2333215000000006256 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4928783749999996466 3.4928783749999996466 y final -3.4953765000000003305 3.4953765000000003305 z final -6.2333215000000006256 6.2333215000000006256 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4928783749999996466 3.4928783749999996466 y final -3.4953765000000003305 3.4953765000000003305 z final -6.2333215000000006256 6.2333215000000006256 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4928783749999996466 3.4928783749999996466 y final -3.4953765000000003305 3.4953765000000003305 z final -6.2333215000000006256 6.2333215000000006256 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4928783749999996466 3.4928783749999996466 y final -3.4953765000000003305 3.4953765000000003305 z final -6.2333215000000006256 6.2333215000000006256 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-3.4928784 -3.494502 -6.231762) to (3.4928784 3.494502 6.231762) with tilt (0 0 0) triclinic box = (-3.4928784 -3.4953765 -6.231762) to (3.4928784 3.4953765 6.231762) with tilt (0 0 0) triclinic box = (-3.4928784 -3.4953765 -6.2333215) to (3.4928784 3.4953765 6.2333215) with tilt (0 0 0) triclinic box = (-3.4928784 -3.4953765 -6.2333215) to (3.4928784 3.4953765 6.2333215) with tilt (0 0 0) triclinic box = (-3.4928784 -3.4953765 -6.2333215) to (3.4928784 3.4953765 6.2333215) with tilt (0 0 0) triclinic box = (-3.4928784 -3.4953765 -6.2333215) to (3.4928784 3.4953765 6.2333215) 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) = 0.29539263 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019255423 estimated relative force accuracy = 5.7987135e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.60116105 -3.4906344 73869.916 -1131.9334 -38415.188 -3.1692887e-11 1.3449593e-09 3.1479681e-11 -80.495941 72903.939 -1117.1314 -37912.843 -3.1278448e-11 1.3273717e-09 3.106803e-11 Loop time of 7.61e-07 on 1 procs for 0 steps with 48 atoms 262.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.61e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21408 ave 21408 max 21408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21408 Ave neighs/atom = 446 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11291.321524533623233 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 -3.4937522500000000036 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4937522500000000036 3.4937522500000000036 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4937522500000000036 3.4937522500000000036 y final -3.4962510000000004418 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4937522500000000036 3.4937522500000000036 y final -3.4962510000000004418 3.4962510000000004418 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4937522500000000036 3.4937522500000000036 y final -3.4962510000000004418 3.4962510000000004418 z final -6.2348810000000005616 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4937522500000000036 3.4937522500000000036 y final -3.4962510000000004418 3.4962510000000004418 z final -6.2348810000000005616 6.2348810000000005616 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4937522500000000036 3.4937522500000000036 y final -3.4962510000000004418 3.4962510000000004418 z final -6.2348810000000005616 6.2348810000000005616 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4937522500000000036 3.4937522500000000036 y final -3.4962510000000004418 3.4962510000000004418 z final -6.2348810000000005616 6.2348810000000005616 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4937522500000000036 3.4937522500000000036 y final -3.4962510000000004418 3.4962510000000004418 z final -6.2348810000000005616 6.2348810000000005616 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-3.4937523 -3.4953765 -6.2333215) to (3.4937523 3.4953765 6.2333215) with tilt (0 0 0) triclinic box = (-3.4937523 -3.496251 -6.2333215) to (3.4937523 3.496251 6.2333215) with tilt (0 0 0) triclinic box = (-3.4937523 -3.496251 -6.234881) to (3.4937523 3.496251 6.234881) with tilt (0 0 0) triclinic box = (-3.4937523 -3.496251 -6.234881) to (3.4937523 3.496251 6.234881) with tilt (0 0 0) triclinic box = (-3.4937523 -3.496251 -6.234881) to (3.4937523 3.496251 6.234881) with tilt (0 0 0) triclinic box = (-3.4937523 -3.496251 -6.234881) to (3.4937523 3.496251 6.234881) 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) = 0.29538059 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019268224 estimated relative force accuracy = 5.8025685e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.60513695 -3.4906994 72733.424 -1959.5896 -39402.811 1.0010564e-11 1.2869661e-09 -7.5240781e-12 -80.497441 71782.309 -1933.9646 -38887.551 9.8796589e-12 1.2701368e-09 -7.4256877e-12 Loop time of 7.42e-07 on 1 procs for 0 steps with 48 atoms 134.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.42e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21408 ave 21408 max 21408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21408 Ave neighs/atom = 446 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10320.264383249039383 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 -3.4946261249999999166 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4946261249999999166 3.4946261249999999166 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4946261249999999166 3.4946261249999999166 y final -3.497125500000000109 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4946261249999999166 3.4946261249999999166 y final -3.497125500000000109 3.497125500000000109 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4946261249999999166 3.4946261249999999166 y final -3.497125500000000109 3.497125500000000109 z final -6.2364405000000004975 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4946261249999999166 3.4946261249999999166 y final -3.497125500000000109 3.497125500000000109 z final -6.2364405000000004975 6.2364405000000004975 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4946261249999999166 3.4946261249999999166 y final -3.497125500000000109 3.497125500000000109 z final -6.2364405000000004975 6.2364405000000004975 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4946261249999999166 3.4946261249999999166 y final -3.497125500000000109 3.497125500000000109 z final -6.2364405000000004975 6.2364405000000004975 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4946261249999999166 3.4946261249999999166 y final -3.497125500000000109 3.497125500000000109 z final -6.2364405000000004975 6.2364405000000004975 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-3.4946261 -3.496251 -6.234881) to (3.4946261 3.496251 6.234881) with tilt (0 0 0) triclinic box = (-3.4946261 -3.4971255 -6.234881) to (3.4946261 3.4971255 6.234881) with tilt (0 0 0) triclinic box = (-3.4946261 -3.4971255 -6.2364405) to (3.4946261 3.4971255 6.2364405) with tilt (0 0 0) triclinic box = (-3.4946261 -3.4971255 -6.2364405) to (3.4946261 3.4971255 6.2364405) with tilt (0 0 0) triclinic box = (-3.4946261 -3.4971255 -6.2364405) to (3.4946261 3.4971255 6.2364405) with tilt (0 0 0) triclinic box = (-3.4946261 -3.4971255 -6.2364405) to (3.4946261 3.4971255 6.2364405) 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) = 0.29536855 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019281034 estimated relative force accuracy = 5.806426e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.6091255 -3.4907582 71600.502 -2784.8076 -40387.203 -6.9092528e-12 7.980549e-10 7.3853148e-11 -80.498798 70664.201 -2748.3914 -39859.07 -6.8189024e-12 7.8761895e-10 7.288739e-11 Loop time of 7.32e-07 on 1 procs for 0 steps with 48 atoms 273.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.32e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21408 ave 21408 max 21408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21408 Ave neighs/atom = 446 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9352.2465543878479366 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 -3.4954999999999998295 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4954999999999998295 3.4954999999999998295 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4954999999999998295 3.4954999999999998295 y final -3.4980000000000002203 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4954999999999998295 3.4954999999999998295 y final -3.4980000000000002203 3.4980000000000002203 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4954999999999998295 3.4954999999999998295 y final -3.4980000000000002203 3.4980000000000002203 z final -6.2380000000000004334 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4954999999999998295 3.4954999999999998295 y final -3.4980000000000002203 3.4980000000000002203 z final -6.2380000000000004334 6.2380000000000004334 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4954999999999998295 3.4954999999999998295 y final -3.4980000000000002203 3.4980000000000002203 z final -6.2380000000000004334 6.2380000000000004334 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4954999999999998295 3.4954999999999998295 y final -3.4980000000000002203 3.4980000000000002203 z final -6.2380000000000004334 6.2380000000000004334 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4954999999999998295 3.4954999999999998295 y final -3.4980000000000002203 3.4980000000000002203 z final -6.2380000000000004334 6.2380000000000004334 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-3.4955 -3.4971255 -6.2364405) to (3.4955 3.4971255 6.2364405) with tilt (0 0 0) triclinic box = (-3.4955 -3.498 -6.2364405) to (3.4955 3.498 6.2364405) with tilt (0 0 0) triclinic box = (-3.4955 -3.498 -6.238) to (3.4955 3.498 6.238) with tilt (0 0 0) triclinic box = (-3.4955 -3.498 -6.238) to (3.4955 3.498 6.238) with tilt (0 0 0) triclinic box = (-3.4955 -3.498 -6.238) to (3.4955 3.498 6.238) with tilt (0 0 0) triclinic box = (-3.4955 -3.498 -6.238) to (3.4955 3.498 6.238) 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) = 0.29535651 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019293851 estimated relative force accuracy = 5.810286e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.61312704 -3.4908122 70471.326 -3607.8467 -41368.768 7.9996186e-12 8.7617433e-10 9.3498305e-12 -80.500042 69549.791 -3560.6678 -40827.799 7.8950098e-12 8.6471683e-10 9.2275653e-12 Loop time of 9.12e-07 on 1 procs for 0 steps with 48 atoms 109.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.12e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21408 ave 21408 max 21408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21408 Ave neighs/atom = 446 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8387.1079654128698166 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 -3.4963738750000001865 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4963738750000001865 3.4963738750000001865 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4963738750000001865 3.4963738750000001865 y final -3.4988745000000003316 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4963738750000001865 3.4963738750000001865 y final -3.4988745000000003316 3.4988745000000003316 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4963738750000001865 3.4963738750000001865 y final -3.4988745000000003316 3.4988745000000003316 z final -6.2395595000000012575 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4963738750000001865 3.4963738750000001865 y final -3.4988745000000003316 3.4988745000000003316 z final -6.2395595000000012575 6.2395595000000012575 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4963738750000001865 3.4963738750000001865 y final -3.4988745000000003316 3.4988745000000003316 z final -6.2395595000000012575 6.2395595000000012575 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4963738750000001865 3.4963738750000001865 y final -3.4988745000000003316 3.4988745000000003316 z final -6.2395595000000012575 6.2395595000000012575 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4963738750000001865 3.4963738750000001865 y final -3.4988745000000003316 3.4988745000000003316 z final -6.2395595000000012575 6.2395595000000012575 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-3.4963739 -3.498 -6.238) to (3.4963739 3.498 6.238) with tilt (0 0 0) triclinic box = (-3.4963739 -3.4988745 -6.238) to (3.4963739 3.4988745 6.238) with tilt (0 0 0) triclinic box = (-3.4963739 -3.4988745 -6.2395595) to (3.4963739 3.4988745 6.2395595) with tilt (0 0 0) triclinic box = (-3.4963739 -3.4988745 -6.2395595) to (3.4963739 3.4988745 6.2395595) with tilt (0 0 0) triclinic box = (-3.4963739 -3.4988745 -6.2395595) to (3.4963739 3.4988745 6.2395595) with tilt (0 0 0) triclinic box = (-3.4963739 -3.4988745 -6.2395595) to (3.4963739 3.4988745 6.2395595) 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) = 0.29534447 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019306677 estimated relative force accuracy = 5.8141484e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.61713875 -3.4908456 69346.849 -4427.0352 -42338.844 -3.3306853e-11 1.0768432e-09 -4.2537204e-12 -80.500811 68440.018 -4369.144 -41785.19 -3.2871309e-11 1.0627616e-09 -4.1980956e-12 Loop time of 9.62e-07 on 1 procs for 0 steps with 48 atoms 311.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.62e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21376 ave 21376 max 21376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21376 Ave neighs/atom = 445.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7428.561343501916781 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 -3.4972477499999996553 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4972477499999996553 3.4972477499999996553 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4972477499999996553 3.4972477499999996553 y final -3.4997489999999999988 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4972477499999996553 3.4972477499999996553 y final -3.4997489999999999988 3.4997489999999999988 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4972477499999996553 3.4972477499999996553 y final -3.4997489999999999988 3.4997489999999999988 z final -6.2411190000000003053 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4972477499999996553 3.4972477499999996553 y final -3.4997489999999999988 3.4997489999999999988 z final -6.2411190000000003053 6.2411190000000003053 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4972477499999996553 3.4972477499999996553 y final -3.4997489999999999988 3.4997489999999999988 z final -6.2411190000000003053 6.2411190000000003053 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4972477499999996553 3.4972477499999996553 y final -3.4997489999999999988 3.4997489999999999988 z final -6.2411190000000003053 6.2411190000000003053 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4972477499999996553 3.4972477499999996553 y final -3.4997489999999999988 3.4997489999999999988 z final -6.2411190000000003053 6.2411190000000003053 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-3.4972477 -3.4988745 -6.2395595) to (3.4972477 3.4988745 6.2395595) with tilt (0 0 0) triclinic box = (-3.4972477 -3.499749 -6.2395595) to (3.4972477 3.499749 6.2395595) with tilt (0 0 0) triclinic box = (-3.4972477 -3.499749 -6.241119) to (3.4972477 3.499749 6.241119) with tilt (0 0 0) triclinic box = (-3.4972477 -3.499749 -6.241119) to (3.4972477 3.499749 6.241119) with tilt (0 0 0) triclinic box = (-3.4972477 -3.499749 -6.241119) to (3.4972477 3.499749 6.241119) with tilt (0 0 0) triclinic box = (-3.4972477 -3.499749 -6.241119) to (3.4972477 3.499749 6.241119) 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) = 0.29533243 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019319511 estimated relative force accuracy = 5.8180134e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.62116567 -3.4908869 68224.835 -5245.2112 -43314.044 2.9800752e-11 1.0710634e-09 -7.8942775e-11 -80.501766 67332.677 -5176.6209 -42747.637 2.9411055e-11 1.0570574e-09 -7.7910461e-11 Loop time of 7.21e-07 on 1 procs for 0 steps with 48 atoms 138.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21376 ave 21376 max 21376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21376 Ave neighs/atom = 445.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6469.4727674738915084 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 -3.4981216250000000123 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4981216250000000123 3.4981216250000000123 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4981216250000000123 3.4981216250000000123 y final -3.5006235000000001101 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4981216250000000123 3.4981216250000000123 y final -3.5006235000000001101 3.5006235000000001101 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4981216250000000123 3.4981216250000000123 y final -3.5006235000000001101 3.5006235000000001101 z final -6.2426785000000002412 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4981216250000000123 3.4981216250000000123 y final -3.5006235000000001101 3.5006235000000001101 z final -6.2426785000000002412 6.2426785000000002412 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4981216250000000123 3.4981216250000000123 y final -3.5006235000000001101 3.5006235000000001101 z final -6.2426785000000002412 6.2426785000000002412 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4981216250000000123 3.4981216250000000123 y final -3.5006235000000001101 3.5006235000000001101 z final -6.2426785000000002412 6.2426785000000002412 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4981216250000000123 3.4981216250000000123 y final -3.5006235000000001101 3.5006235000000001101 z final -6.2426785000000002412 6.2426785000000002412 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-3.4981216 -3.499749 -6.241119) to (3.4981216 3.499749 6.241119) with tilt (0 0 0) triclinic box = (-3.4981216 -3.5006235 -6.241119) to (3.4981216 3.5006235 6.241119) with tilt (0 0 0) triclinic box = (-3.4981216 -3.5006235 -6.2426785) to (3.4981216 3.5006235 6.2426785) with tilt (0 0 0) triclinic box = (-3.4981216 -3.5006235 -6.2426785) to (3.4981216 3.5006235 6.2426785) with tilt (0 0 0) triclinic box = (-3.4981216 -3.5006235 -6.2426785) to (3.4981216 3.5006235 6.2426785) with tilt (0 0 0) triclinic box = (-3.4981216 -3.5006235 -6.2426785) to (3.4981216 3.5006235 6.2426785) 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) = 0.29532039 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019332353 estimated relative force accuracy = 5.8218808e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.4 | 9.4 | 9.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 0.62520504 -3.4909234 67106.558 -6061.2942 -44286.434 -1.6707866e-11 1.1483065e-09 1.2848334e-11 -80.502606 66229.023 -5982.0322 -43707.312 -1.6489381e-11 1.1332904e-09 1.2680319e-11 Loop time of 7.72e-07 on 1 procs for 0 steps with 48 atoms 259.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.72e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21296 ave 21296 max 21296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21296 Ave neighs/atom = 443.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5513.22644445606511 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 -3.4989954999999994811 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4989954999999994811 3.4989954999999994811 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4989954999999994811 3.4989954999999994811 y final -3.5014979999999997773 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4989954999999994811 3.4989954999999994811 y final -3.5014979999999997773 3.5014979999999997773 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4989954999999994811 3.4989954999999994811 y final -3.5014979999999997773 3.5014979999999997773 z final -6.2442380000000001772 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4989954999999994811 3.4989954999999994811 y final -3.5014979999999997773 3.5014979999999997773 z final -6.2442380000000001772 6.2442380000000001772 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4989954999999994811 3.4989954999999994811 y final -3.5014979999999997773 3.5014979999999997773 z final -6.2442380000000001772 6.2442380000000001772 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4989954999999994811 3.4989954999999994811 y final -3.5014979999999997773 3.5014979999999997773 z final -6.2442380000000001772 6.2442380000000001772 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4989954999999994811 3.4989954999999994811 y final -3.5014979999999997773 3.5014979999999997773 z final -6.2442380000000001772 6.2442380000000001772 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-3.4989955 -3.5006235 -6.2426785) to (3.4989955 3.5006235 6.2426785) with tilt (0 0 0) triclinic box = (-3.4989955 -3.501498 -6.2426785) to (3.4989955 3.501498 6.2426785) with tilt (0 0 0) triclinic box = (-3.4989955 -3.501498 -6.244238) to (3.4989955 3.501498 6.244238) with tilt (0 0 0) triclinic box = (-3.4989955 -3.501498 -6.244238) to (3.4989955 3.501498 6.244238) with tilt (0 0 0) triclinic box = (-3.4989955 -3.501498 -6.244238) to (3.4989955 3.501498 6.244238) with tilt (0 0 0) triclinic box = (-3.4989955 -3.501498 -6.244238) to (3.4989955 3.501498 6.244238) 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) = 0.29530836 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019345204 estimated relative force accuracy = 5.8257507e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.4 | 9.4 | 9.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 0.62925924 -3.4909491 65992.22 -6871.683 -45255.221 1.8223196e-11 1.0991554e-09 -5.7725573e-12 -80.503199 65129.257 -6781.8239 -44663.431 1.7984896e-11 1.084782e-09 -5.6970711e-12 Loop time of 8.21e-07 on 1 procs for 0 steps with 48 atoms 121.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.21e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21296 ave 21296 max 21296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21296 Ave neighs/atom = 443.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4561.3342709515172828 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 -3.4998693749999998381 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4998693749999998381 3.4998693749999998381 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4998693749999998381 3.4998693749999998381 y final -3.5023725000000003327 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4998693749999998381 3.4998693749999998381 y final -3.5023725000000003327 3.5023725000000003327 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4998693749999998381 3.4998693749999998381 y final -3.5023725000000003327 3.5023725000000003327 z final -6.2457975000000001131 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4998693749999998381 3.4998693749999998381 y final -3.5023725000000003327 3.5023725000000003327 z final -6.2457975000000001131 6.2457975000000001131 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4998693749999998381 3.4998693749999998381 y final -3.5023725000000003327 3.5023725000000003327 z final -6.2457975000000001131 6.2457975000000001131 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4998693749999998381 3.4998693749999998381 y final -3.5023725000000003327 3.5023725000000003327 z final -6.2457975000000001131 6.2457975000000001131 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.4998693749999998381 3.4998693749999998381 y final -3.5023725000000003327 3.5023725000000003327 z final -6.2457975000000001131 6.2457975000000001131 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-3.4998694 -3.501498 -6.244238) to (3.4998694 3.501498 6.244238) with tilt (0 0 0) triclinic box = (-3.4998694 -3.5023725 -6.244238) to (3.4998694 3.5023725 6.244238) with tilt (0 0 0) triclinic box = (-3.4998694 -3.5023725 -6.2457975) to (3.4998694 3.5023725 6.2457975) with tilt (0 0 0) triclinic box = (-3.4998694 -3.5023725 -6.2457975) to (3.4998694 3.5023725 6.2457975) with tilt (0 0 0) triclinic box = (-3.4998694 -3.5023725 -6.2457975) to (3.4998694 3.5023725 6.2457975) with tilt (0 0 0) triclinic box = (-3.4998694 -3.5023725 -6.2457975) to (3.4998694 3.5023725 6.2457975) 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) = 0.29529632 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019358063 estimated relative force accuracy = 5.8296232e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.4 | 9.4 | 9.4 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 0.63332359 -3.4909743 64880.834 -7683.1145 -46221.371 9.4170671e-12 1.6227502e-09 -5.4125001e-11 -80.503782 64032.404 -7582.6444 -45616.947 9.2939226e-12 1.6015299e-09 -5.3417223e-11 Loop time of 7.71e-07 on 1 procs for 0 steps with 48 atoms 389.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.71e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21264 ave 21264 max 21264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21264 Ave neighs/atom = 443 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3610.9378155199447065 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 -3.5007432500000001951 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5007432500000001951 3.5007432500000001951 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5007432500000001951 3.5007432500000001951 y final -3.503247000000000444 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5007432500000001951 3.5007432500000001951 y final -3.503247000000000444 3.503247000000000444 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5007432500000001951 3.5007432500000001951 y final -3.503247000000000444 3.503247000000000444 z final -6.2473570000000009372 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5007432500000001951 3.5007432500000001951 y final -3.503247000000000444 3.503247000000000444 z final -6.2473570000000009372 6.2473570000000009372 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5007432500000001951 3.5007432500000001951 y final -3.503247000000000444 3.503247000000000444 z final -6.2473570000000009372 6.2473570000000009372 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5007432500000001951 3.5007432500000001951 y final -3.503247000000000444 3.503247000000000444 z final -6.2473570000000009372 6.2473570000000009372 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5007432500000001951 3.5007432500000001951 y final -3.503247000000000444 3.503247000000000444 z final -6.2473570000000009372 6.2473570000000009372 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-3.5007433 -3.5023725 -6.2457975) to (3.5007433 3.5023725 6.2457975) with tilt (0 0 0) triclinic box = (-3.5007433 -3.503247 -6.2457975) to (3.5007433 3.503247 6.2457975) with tilt (0 0 0) triclinic box = (-3.5007433 -3.503247 -6.247357) to (3.5007433 3.503247 6.247357) with tilt (0 0 0) triclinic box = (-3.5007433 -3.503247 -6.247357) to (3.5007433 3.503247 6.247357) with tilt (0 0 0) triclinic box = (-3.5007433 -3.503247 -6.247357) to (3.5007433 3.503247 6.247357) with tilt (0 0 0) triclinic box = (-3.5007433 -3.503247 -6.247357) to (3.5007433 3.503247 6.247357) 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) = 0.29293334 grid = 12 12 15 stencil order = 5 estimated absolute RMS force accuracy = 0.00023763815 estimated relative force accuracy = 7.1564022e-07 using double precision KISS FFT 3d grid and FFT values/proc = 9702 2160 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.363 | 9.363 | 9.363 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.63740381 -3.4909937 63772.999 -8491.6271 -47184.422 -6.2991734e-12 1.5258216e-09 -6.4390967e-12 -80.504229 62939.056 -8380.5844 -46567.404 -6.2168008e-12 1.5058688e-09 -6.3548943e-12 Loop time of 7.41e-07 on 1 procs for 0 steps with 48 atoms 135.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.41e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21216 ave 21216 max 21216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21216 Ave neighs/atom = 442 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2663.6892409018714716 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 -3.501617124999999664 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.501617124999999664 3.501617124999999664 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.501617124999999664 3.501617124999999664 y final -3.5041215000000001112 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.501617124999999664 3.501617124999999664 y final -3.5041215000000001112 3.5041215000000001112 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.501617124999999664 3.501617124999999664 y final -3.5041215000000001112 3.5041215000000001112 z final -6.248916499999999985 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.501617124999999664 3.501617124999999664 y final -3.5041215000000001112 3.5041215000000001112 z final -6.248916499999999985 6.248916499999999985 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.501617124999999664 3.501617124999999664 y final -3.5041215000000001112 3.5041215000000001112 z final -6.248916499999999985 6.248916499999999985 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.501617124999999664 3.501617124999999664 y final -3.5041215000000001112 3.5041215000000001112 z final -6.248916499999999985 6.248916499999999985 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.501617124999999664 3.501617124999999664 y final -3.5041215000000001112 3.5041215000000001112 z final -6.248916499999999985 6.248916499999999985 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-3.5016171 -3.503247 -6.247357) to (3.5016171 3.503247 6.247357) with tilt (0 0 0) triclinic box = (-3.5016171 -3.5041215 -6.247357) to (3.5016171 3.5041215 6.247357) with tilt (0 0 0) triclinic box = (-3.5016171 -3.5041215 -6.2489165) to (3.5016171 3.5041215 6.2489165) with tilt (0 0 0) triclinic box = (-3.5016171 -3.5041215 -6.2489165) to (3.5016171 3.5041215 6.2489165) with tilt (0 0 0) triclinic box = (-3.5016171 -3.5041215 -6.2489165) to (3.5016171 3.5041215 6.2489165) with tilt (0 0 0) triclinic box = (-3.5016171 -3.5041215 -6.2489165) to (3.5016171 3.5041215 6.2489165) 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) = 0.29527225 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019383806 estimated relative force accuracy = 5.8373755e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.64148994 -3.4910058 62668.944 -9298.988 -48144.726 -1.5294466e-11 1.2804138e-09 9.6880947e-11 -80.504508 61849.439 -9177.3876 -47515.15 -1.5094464e-11 1.2636702e-09 9.5614061e-11 Loop time of 7.71e-07 on 1 procs for 0 steps with 48 atoms 259.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.71e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21184 ave 21184 max 21184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21184 Ave neighs/atom = 441.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1718.9671607932252755 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 -3.502491000000000021 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.502491000000000021 3.502491000000000021 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.502491000000000021 3.502491000000000021 y final -3.5049960000000002225 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.502491000000000021 3.502491000000000021 y final -3.5049960000000002225 3.5049960000000002225 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.502491000000000021 3.502491000000000021 y final -3.5049960000000002225 3.5049960000000002225 z final -6.2504760000000008091 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.502491000000000021 3.502491000000000021 y final -3.5049960000000002225 3.5049960000000002225 z final -6.2504760000000008091 6.2504760000000008091 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.502491000000000021 3.502491000000000021 y final -3.5049960000000002225 3.5049960000000002225 z final -6.2504760000000008091 6.2504760000000008091 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.502491000000000021 3.502491000000000021 y final -3.5049960000000002225 3.5049960000000002225 z final -6.2504760000000008091 6.2504760000000008091 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.502491000000000021 3.502491000000000021 y final -3.5049960000000002225 3.5049960000000002225 z final -6.2504760000000008091 6.2504760000000008091 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-3.502491 -3.5041215 -6.2489165) to (3.502491 3.5041215 6.2489165) with tilt (0 0 0) triclinic box = (-3.502491 -3.504996 -6.2489165) to (3.502491 3.504996 6.2489165) with tilt (0 0 0) triclinic box = (-3.502491 -3.504996 -6.250476) to (3.502491 3.504996 6.250476) with tilt (0 0 0) triclinic box = (-3.502491 -3.504996 -6.250476) to (3.502491 3.504996 6.250476) with tilt (0 0 0) triclinic box = (-3.502491 -3.504996 -6.250476) to (3.502491 3.504996 6.250476) with tilt (0 0 0) triclinic box = (-3.502491 -3.504996 -6.250476) to (3.502491 3.504996 6.250476) 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) = 0.29526021 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019396689 estimated relative force accuracy = 5.8412554e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.6455911 -3.4910145 61568.062 -10103.613 -49101.983 -3.9879112e-11 1.0916378e-09 -3.9799859e-11 -80.504707 60762.953 -9971.4907 -48459.89 -3.9357623e-11 1.0773627e-09 -3.9279407e-11 Loop time of 7.92e-07 on 1 procs for 0 steps with 48 atoms 126.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.92e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21168 ave 21168 max 21168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21168 Ave neighs/atom = 441 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 777.19083149806363053 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 -3.5033648749999999339 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5033648749999999339 3.5033648749999999339 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5033648749999999339 3.5033648749999999339 y final -3.5058705000000003338 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5033648749999999339 3.5033648749999999339 y final -3.5058705000000003338 3.5058705000000003338 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5033648749999999339 3.5033648749999999339 y final -3.5058705000000003338 3.5058705000000003338 z final -6.252035500000000745 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5033648749999999339 3.5033648749999999339 y final -3.5058705000000003338 3.5058705000000003338 z final -6.252035500000000745 6.252035500000000745 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5033648749999999339 3.5033648749999999339 y final -3.5058705000000003338 3.5058705000000003338 z final -6.252035500000000745 6.252035500000000745 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5033648749999999339 3.5033648749999999339 y final -3.5058705000000003338 3.5058705000000003338 z final -6.252035500000000745 6.252035500000000745 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5033648749999999339 3.5033648749999999339 y final -3.5058705000000003338 3.5058705000000003338 z final -6.252035500000000745 6.252035500000000745 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-3.5033649 -3.504996 -6.250476) to (3.5033649 3.504996 6.250476) with tilt (0 0 0) triclinic box = (-3.5033649 -3.5058705 -6.250476) to (3.5033649 3.5058705 6.250476) with tilt (0 0 0) triclinic box = (-3.5033649 -3.5058705 -6.2520355) to (3.5033649 3.5058705 6.2520355) with tilt (0 0 0) triclinic box = (-3.5033649 -3.5058705 -6.2520355) to (3.5033649 3.5058705 6.2520355) with tilt (0 0 0) triclinic box = (-3.5033649 -3.5058705 -6.2520355) to (3.5033649 3.5058705 6.2520355) with tilt (0 0 0) triclinic box = (-3.5033649 -3.5058705 -6.2520355) to (3.5033649 3.5058705 6.2520355) 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) = 0.29524818 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019409581 estimated relative force accuracy = 5.8451378e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.64970106 -3.4910048 60476.23 -10902.933 -50055.725 -2.4556717e-11 2.8668584e-10 4.7198502e-11 -80.504483 59685.399 -10760.358 -49401.159 -2.4235596e-11 2.8293692e-10 4.6581299e-11 Loop time of 7.81e-07 on 1 procs for 0 steps with 48 atoms 256.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.81e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21168 ave 21168 max 21168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21168 Ave neighs/atom = 441 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 158.70613065969067179 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 -3.5042387499999998468 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5042387499999998468 3.5042387499999998468 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5042387499999998468 3.5042387499999998468 y final -3.506745000000000001 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5042387499999998468 3.5042387499999998468 y final -3.506745000000000001 3.506745000000000001 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5042387499999998468 3.5042387499999998468 y final -3.506745000000000001 3.506745000000000001 z final -6.2535949999999997928 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5042387499999998468 3.5042387499999998468 y final -3.506745000000000001 3.506745000000000001 z final -6.2535949999999997928 6.2535949999999997928 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5042387499999998468 3.5042387499999998468 y final -3.506745000000000001 3.506745000000000001 z final -6.2535949999999997928 6.2535949999999997928 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5042387499999998468 3.5042387499999998468 y final -3.506745000000000001 3.506745000000000001 z final -6.2535949999999997928 6.2535949999999997928 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5042387499999998468 3.5042387499999998468 y final -3.506745000000000001 3.506745000000000001 z final -6.2535949999999997928 6.2535949999999997928 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-3.5042387 -3.5058705 -6.2520355) to (3.5042387 3.5058705 6.2520355) with tilt (0 0 0) triclinic box = (-3.5042387 -3.506745 -6.2520355) to (3.5042387 3.506745 6.2520355) with tilt (0 0 0) triclinic box = (-3.5042387 -3.506745 -6.253595) to (3.5042387 3.506745 6.253595) with tilt (0 0 0) triclinic box = (-3.5042387 -3.506745 -6.253595) to (3.5042387 3.506745 6.253595) with tilt (0 0 0) triclinic box = (-3.5042387 -3.506745 -6.253595) to (3.5042387 3.506745 6.253595) with tilt (0 0 0) triclinic box = (-3.5042387 -3.506745 -6.253595) to (3.5042387 3.506745 6.253595) 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) = 0.29523614 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019422482 estimated relative force accuracy = 5.8490227e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.65382812 -3.4909968 59382.564 -11700.784 -51006.827 2.2805593e-11 2.428468e-10 -1.2346503e-10 -80.5043 58606.034 -11547.776 -50339.824 2.250737e-11 2.3967116e-10 -1.2185051e-10 Loop time of 7.71e-07 on 1 procs for 0 steps with 48 atoms 129.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.71e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21168 ave 21168 max 21168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21168 Ave neighs/atom = 441 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5051126249999997597 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5051126249999997597 3.5051126249999997597 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5051126249999997597 3.5051126249999997597 y final -3.5076195000000001123 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5051126249999997597 3.5051126249999997597 y final -3.5076195000000001123 3.5076195000000001123 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5051126249999997597 3.5051126249999997597 y final -3.5076195000000001123 3.5076195000000001123 z final -6.2551545000000006169 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5051126249999997597 3.5051126249999997597 y final -3.5076195000000001123 3.5076195000000001123 z final -6.2551545000000006169 6.2551545000000006169 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5051126249999997597 3.5051126249999997597 y final -3.5076195000000001123 3.5076195000000001123 z final -6.2551545000000006169 6.2551545000000006169 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5051126249999997597 3.5051126249999997597 y final -3.5076195000000001123 3.5076195000000001123 z final -6.2551545000000006169 6.2551545000000006169 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5051126249999997597 3.5051126249999997597 y final -3.5076195000000001123 3.5076195000000001123 z final -6.2551545000000006169 6.2551545000000006169 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-3.5051126 -3.506745 -6.253595) to (3.5051126 3.506745 6.253595) with tilt (0 0 0) triclinic box = (-3.5051126 -3.5076195 -6.253595) to (3.5051126 3.5076195 6.253595) with tilt (0 0 0) triclinic box = (-3.5051126 -3.5076195 -6.2551545) to (3.5051126 3.5076195 6.2551545) with tilt (0 0 0) triclinic box = (-3.5051126 -3.5076195 -6.2551545) to (3.5051126 3.5076195 6.2551545) with tilt (0 0 0) triclinic box = (-3.5051126 -3.5076195 -6.2551545) to (3.5051126 3.5076195 6.2551545) with tilt (0 0 0) triclinic box = (-3.5051126 -3.5076195 -6.2551545) to (3.5051126 3.5076195 6.2551545) 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) = 0.29286973 grid = 12 12 15 stencil order = 5 estimated absolute RMS force accuracy = 0.00023847231 estimated relative force accuracy = 7.1815227e-07 using double precision KISS FFT 3d grid and FFT values/proc = 9702 2160 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.363 | 9.363 | 9.363 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.65797019 -3.4909889 58292 -12498.084 -51955.049 -1.8781558e-11 2.3109241e-10 3.7900538e-11 -80.504117 57529.731 -12334.65 -51275.647 -1.8535956e-11 2.2807048e-10 3.7404923e-11 Loop time of 7.82e-07 on 1 procs for 0 steps with 48 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.82e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21168 ave 21168 max 21168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21168 Ave neighs/atom = 441 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5059864999999992285 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5059864999999992285 3.5059864999999992285 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5059864999999992285 3.5059864999999992285 y final -3.5084939999999997795 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5059864999999992285 3.5059864999999992285 y final -3.5084939999999997795 3.5084939999999997795 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5059864999999992285 3.5059864999999992285 y final -3.5084939999999997795 3.5084939999999997795 z final -6.2567139999999996647 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5059864999999992285 3.5059864999999992285 y final -3.5084939999999997795 3.5084939999999997795 z final -6.2567139999999996647 6.2567139999999996647 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5059864999999992285 3.5059864999999992285 y final -3.5084939999999997795 3.5084939999999997795 z final -6.2567139999999996647 6.2567139999999996647 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5059864999999992285 3.5059864999999992285 y final -3.5084939999999997795 3.5084939999999997795 z final -6.2567139999999996647 6.2567139999999996647 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5059864999999992285 3.5059864999999992285 y final -3.5084939999999997795 3.5084939999999997795 z final -6.2567139999999996647 6.2567139999999996647 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-3.5059865 -3.5076195 -6.2551545) to (3.5059865 3.5076195 6.2551545) with tilt (0 0 0) triclinic box = (-3.5059865 -3.508494 -6.2551545) to (3.5059865 3.508494 6.2551545) with tilt (0 0 0) triclinic box = (-3.5059865 -3.508494 -6.256714) to (3.5059865 3.508494 6.256714) with tilt (0 0 0) triclinic box = (-3.5059865 -3.508494 -6.256714) to (3.5059865 3.508494 6.256714) with tilt (0 0 0) triclinic box = (-3.5059865 -3.508494 -6.256714) to (3.5059865 3.508494 6.256714) with tilt (0 0 0) triclinic box = (-3.5059865 -3.508494 -6.256714) to (3.5059865 3.508494 6.256714) 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) = 0.29521207 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019448307 estimated relative force accuracy = 5.8567999e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.66211926 -3.4909707 57205.464 -13293.332 -52900.302 8.9298279e-12 1.6312241e-10 -6.7707852e-11 -80.503698 56457.404 -13119.499 -52208.539 8.8130549e-12 1.609893e-10 -6.6822454e-11 Loop time of 8.42e-07 on 1 procs for 0 steps with 48 atoms 118.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21168 ave 21168 max 21168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21168 Ave neighs/atom = 441 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5068603749999995856 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5068603749999995856 3.5068603749999995856 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5068603749999995856 3.5068603749999995856 y final -3.5093685000000003349 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5068603749999995856 3.5068603749999995856 y final -3.5093685000000003349 3.5093685000000003349 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5068603749999995856 3.5068603749999995856 y final -3.5093685000000003349 3.5093685000000003349 z final -6.2582735000000004888 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5068603749999995856 3.5068603749999995856 y final -3.5093685000000003349 3.5093685000000003349 z final -6.2582735000000004888 6.2582735000000004888 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5068603749999995856 3.5068603749999995856 y final -3.5093685000000003349 3.5093685000000003349 z final -6.2582735000000004888 6.2582735000000004888 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5068603749999995856 3.5068603749999995856 y final -3.5093685000000003349 3.5093685000000003349 z final -6.2582735000000004888 6.2582735000000004888 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5068603749999995856 3.5068603749999995856 y final -3.5093685000000003349 3.5093685000000003349 z final -6.2582735000000004888 6.2582735000000004888 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-3.5068604 -3.508494 -6.256714) to (3.5068604 3.508494 6.256714) with tilt (0 0 0) triclinic box = (-3.5068604 -3.5093685 -6.256714) to (3.5068604 3.5093685 6.256714) with tilt (0 0 0) triclinic box = (-3.5068604 -3.5093685 -6.2582735) to (3.5068604 3.5093685 6.2582735) with tilt (0 0 0) triclinic box = (-3.5068604 -3.5093685 -6.2582735) to (3.5068604 3.5093685 6.2582735) with tilt (0 0 0) triclinic box = (-3.5068604 -3.5093685 -6.2582735) to (3.5068604 3.5093685 6.2582735) with tilt (0 0 0) triclinic box = (-3.5068604 -3.5093685 -6.2582735) to (3.5068604 3.5093685 6.2582735) 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) = 0.29520004 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019461232 estimated relative force accuracy = 5.8606923e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.66628219 -3.4909495 56122.137 -14086.636 -53842.664 1.1257668e-11 3.151025e-10 1.1171072e-10 -80.503208 55388.243 -13902.429 -53138.578 1.1110454e-11 3.1098198e-10 1.1024991e-10 Loop time of 8.42e-07 on 1 procs for 0 steps with 48 atoms 118.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21168 ave 21168 max 21168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21168 Ave neighs/atom = 441 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5077342499999999426 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5077342499999999426 3.5077342499999999426 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5077342499999999426 3.5077342499999999426 y final -3.5102430000000004462 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5077342499999999426 3.5077342499999999426 y final -3.5102430000000004462 3.5102430000000004462 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5077342499999999426 3.5077342499999999426 y final -3.5102430000000004462 3.5102430000000004462 z final -6.2598330000000004247 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5077342499999999426 3.5077342499999999426 y final -3.5102430000000004462 3.5102430000000004462 z final -6.2598330000000004247 6.2598330000000004247 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5077342499999999426 3.5077342499999999426 y final -3.5102430000000004462 3.5102430000000004462 z final -6.2598330000000004247 6.2598330000000004247 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5077342499999999426 3.5077342499999999426 y final -3.5102430000000004462 3.5102430000000004462 z final -6.2598330000000004247 6.2598330000000004247 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5077342499999999426 3.5077342499999999426 y final -3.5102430000000004462 3.5102430000000004462 z final -6.2598330000000004247 6.2598330000000004247 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-3.5077342 -3.5093685 -6.2582735) to (3.5077342 3.5093685 6.2582735) with tilt (0 0 0) triclinic box = (-3.5077342 -3.510243 -6.2582735) to (3.5077342 3.510243 6.2582735) with tilt (0 0 0) triclinic box = (-3.5077342 -3.510243 -6.259833) to (3.5077342 3.510243 6.259833) with tilt (0 0 0) triclinic box = (-3.5077342 -3.510243 -6.259833) to (3.5077342 3.510243 6.259833) with tilt (0 0 0) triclinic box = (-3.5077342 -3.510243 -6.259833) to (3.5077342 3.510243 6.259833) with tilt (0 0 0) triclinic box = (-3.5077342 -3.510243 -6.259833) to (3.5077342 3.510243 6.259833) 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) = 0.29283157 grid = 12 12 15 stencil order = 5 estimated absolute RMS force accuracy = 0.00023897401 estimated relative force accuracy = 7.1966314e-07 using double precision KISS FFT 3d grid and FFT values/proc = 9702 2160 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.363 | 9.363 | 9.363 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.67046068 -3.4909241 55042.01 -14877.263 -54782.017 -7.0355196e-12 6.9205357e-10 7.4259842e-11 -80.502622 54322.241 -14682.717 -54065.647 -6.9435179e-12 6.8300377e-10 7.3288766e-11 Loop time of 7.32e-07 on 1 procs for 0 steps with 48 atoms 273.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.32e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21136 ave 21136 max 21136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21136 Ave neighs/atom = 440.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5086081249999994114 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5086081249999994114 3.5086081249999994114 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5086081249999994114 3.5086081249999994114 y final -3.5111175000000001134 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5086081249999994114 3.5086081249999994114 y final -3.5111175000000001134 3.5111175000000001134 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5086081249999994114 3.5086081249999994114 y final -3.5111175000000001134 3.5111175000000001134 z final -6.2613925000000003607 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5086081249999994114 3.5086081249999994114 y final -3.5111175000000001134 3.5111175000000001134 z final -6.2613925000000003607 6.2613925000000003607 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5086081249999994114 3.5086081249999994114 y final -3.5111175000000001134 3.5111175000000001134 z final -6.2613925000000003607 6.2613925000000003607 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5086081249999994114 3.5086081249999994114 y final -3.5111175000000001134 3.5111175000000001134 z final -6.2613925000000003607 6.2613925000000003607 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5086081249999994114 3.5086081249999994114 y final -3.5111175000000001134 3.5111175000000001134 z final -6.2613925000000003607 6.2613925000000003607 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-3.5086081 -3.510243 -6.259833) to (3.5086081 3.510243 6.259833) with tilt (0 0 0) triclinic box = (-3.5086081 -3.5111175 -6.259833) to (3.5086081 3.5111175 6.259833) with tilt (0 0 0) triclinic box = (-3.5086081 -3.5111175 -6.2613925) to (3.5086081 3.5111175 6.2613925) with tilt (0 0 0) triclinic box = (-3.5086081 -3.5111175 -6.2613925) to (3.5086081 3.5111175 6.2613925) with tilt (0 0 0) triclinic box = (-3.5086081 -3.5111175 -6.2613925) to (3.5086081 3.5111175 6.2613925) with tilt (0 0 0) triclinic box = (-3.5086081 -3.5111175 -6.2613925) to (3.5086081 3.5111175 6.2613925) 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) = 0.29517597 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019487107 estimated relative force accuracy = 5.8684845e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.67464459 -3.4908884 53967.648 -15666.677 -55718.835 1.9072257e-13 6.6530331e-10 4.8107964e-11 -80.5018 53261.927 -15461.808 -54990.215 1.8822854e-13 6.5660332e-10 4.7478869e-11 Loop time of 7.11e-07 on 1 procs for 0 steps with 48 atoms 281.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21136 ave 21136 max 21136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21136 Ave neighs/atom = 440.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5094819999999997684 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5094819999999997684 3.5094819999999997684 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5094819999999997684 3.5094819999999997684 y final -3.5119920000000002247 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5094819999999997684 3.5094819999999997684 y final -3.5119920000000002247 3.5119920000000002247 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5094819999999997684 3.5094819999999997684 y final -3.5119920000000002247 3.5119920000000002247 z final -6.2629520000000002966 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5094819999999997684 3.5094819999999997684 y final -3.5119920000000002247 3.5119920000000002247 z final -6.2629520000000002966 6.2629520000000002966 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5094819999999997684 3.5094819999999997684 y final -3.5119920000000002247 3.5119920000000002247 z final -6.2629520000000002966 6.2629520000000002966 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5094819999999997684 3.5094819999999997684 y final -3.5119920000000002247 3.5119920000000002247 z final -6.2629520000000002966 6.2629520000000002966 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5094819999999997684 3.5094819999999997684 y final -3.5119920000000002247 3.5119920000000002247 z final -6.2629520000000002966 6.2629520000000002966 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-3.509482 -3.5111175 -6.2613925) to (3.509482 3.5111175 6.2613925) with tilt (0 0 0) triclinic box = (-3.509482 -3.511992 -6.2613925) to (3.509482 3.511992 6.2613925) with tilt (0 0 0) triclinic box = (-3.509482 -3.511992 -6.262952) to (3.509482 3.511992 6.262952) with tilt (0 0 0) triclinic box = (-3.509482 -3.511992 -6.262952) to (3.509482 3.511992 6.262952) with tilt (0 0 0) triclinic box = (-3.509482 -3.511992 -6.262952) to (3.509482 3.511992 6.262952) with tilt (0 0 0) triclinic box = (-3.509482 -3.511992 -6.262952) to (3.509482 3.511992 6.262952) 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) = 0.29516394 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019500057 estimated relative force accuracy = 5.8723843e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.67884322 -3.4908396 52897.465 -16452.05 -56648.157 -3.3437531e-11 8.7744529e-10 -1.9452923e-11 -80.500673 52205.738 -16236.911 -55907.384 -3.3000278e-11 8.6597117e-10 -1.9198542e-11 Loop time of 9.82e-07 on 1 procs for 0 steps with 48 atoms 101.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.82e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21104 ave 21104 max 21104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21104 Ave neighs/atom = 439.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5103558750000001254 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5103558750000001254 3.5103558750000001254 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5103558750000001254 3.5103558750000001254 y final -3.512866500000000336 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5103558750000001254 3.5103558750000001254 y final -3.512866500000000336 3.512866500000000336 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5103558750000001254 3.5103558750000001254 y final -3.512866500000000336 3.512866500000000336 z final -6.2645115000000011207 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5103558750000001254 3.5103558750000001254 y final -3.512866500000000336 3.512866500000000336 z final -6.2645115000000011207 6.2645115000000011207 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5103558750000001254 3.5103558750000001254 y final -3.512866500000000336 3.512866500000000336 z final -6.2645115000000011207 6.2645115000000011207 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5103558750000001254 3.5103558750000001254 y final -3.512866500000000336 3.512866500000000336 z final -6.2645115000000011207 6.2645115000000011207 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5103558750000001254 3.5103558750000001254 y final -3.512866500000000336 3.512866500000000336 z final -6.2645115000000011207 6.2645115000000011207 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-3.5103559 -3.511992 -6.262952) to (3.5103559 3.511992 6.262952) with tilt (0 0 0) triclinic box = (-3.5103559 -3.5128665 -6.262952) to (3.5103559 3.5128665 6.262952) with tilt (0 0 0) triclinic box = (-3.5103559 -3.5128665 -6.2645115) to (3.5103559 3.5128665 6.2645115) with tilt (0 0 0) triclinic box = (-3.5103559 -3.5128665 -6.2645115) to (3.5103559 3.5128665 6.2645115) with tilt (0 0 0) triclinic box = (-3.5103559 -3.5128665 -6.2645115) to (3.5103559 3.5128665 6.2645115) with tilt (0 0 0) triclinic box = (-3.5103559 -3.5128665 -6.2645115) to (3.5103559 3.5128665 6.2645115) 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) = 0.29515191 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019513015 estimated relative force accuracy = 5.8762867e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.68305459 -3.4907954 51827.883 -17236.552 -57578.902 -3.2647735e-11 1.0930011e-09 -1.0289056e-10 -80.499655 51150.143 -17011.154 -56825.958 -3.222081e-11 1.0787082e-09 -1.0154508e-10 Loop time of 6.92e-07 on 1 procs for 0 steps with 48 atoms 289.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21104 ave 21104 max 21104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21104 Ave neighs/atom = 439.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5112297499999995942 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5112297499999995942 3.5112297499999995942 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5112297499999995942 3.5112297499999995942 y final -3.5137410000000000032 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5112297499999995942 3.5112297499999995942 y final -3.5137410000000000032 3.5137410000000000032 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5112297499999995942 3.5112297499999995942 y final -3.5137410000000000032 3.5137410000000000032 z final -6.2660710000000001685 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5112297499999995942 3.5112297499999995942 y final -3.5137410000000000032 3.5137410000000000032 z final -6.2660710000000001685 6.2660710000000001685 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5112297499999995942 3.5112297499999995942 y final -3.5137410000000000032 3.5137410000000000032 z final -6.2660710000000001685 6.2660710000000001685 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5112297499999995942 3.5112297499999995942 y final -3.5137410000000000032 3.5137410000000000032 z final -6.2660710000000001685 6.2660710000000001685 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5112297499999995942 3.5112297499999995942 y final -3.5137410000000000032 3.5137410000000000032 z final -6.2660710000000001685 6.2660710000000001685 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-3.5112297 -3.5128665 -6.2645115) to (3.5112297 3.5128665 6.2645115) with tilt (0 0 0) triclinic box = (-3.5112297 -3.513741 -6.2645115) to (3.5112297 3.513741 6.2645115) with tilt (0 0 0) triclinic box = (-3.5112297 -3.513741 -6.266071) to (3.5112297 3.513741 6.266071) with tilt (0 0 0) triclinic box = (-3.5112297 -3.513741 -6.266071) to (3.5112297 3.513741 6.266071) with tilt (0 0 0) triclinic box = (-3.5112297 -3.513741 -6.266071) to (3.5112297 3.513741 6.266071) with tilt (0 0 0) triclinic box = (-3.5112297 -3.513741 -6.266071) to (3.5112297 3.513741 6.266071) 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) = 0.29513988 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019525982 estimated relative force accuracy = 5.8801915e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.68727712 -3.4907363 50762.111 -18017.62 -58500.433 -6.1898064e-12 8.6594742e-10 8.0756739e-12 -80.498291 50098.308 -17782.009 -57735.438 -6.108864e-12 8.5462366e-10 7.9700704e-12 Loop time of 8.01e-07 on 1 procs for 0 steps with 48 atoms 249.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.01e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21104 ave 21104 max 21104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21104 Ave neighs/atom = 439.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5121036249999999512 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5121036249999999512 3.5121036249999999512 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5121036249999999512 3.5121036249999999512 y final -3.5146155000000001145 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5121036249999999512 3.5121036249999999512 y final -3.5146155000000001145 3.5146155000000001145 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5121036249999999512 3.5121036249999999512 y final -3.5146155000000001145 3.5146155000000001145 z final -6.2676305000000009926 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5121036249999999512 3.5121036249999999512 y final -3.5146155000000001145 3.5146155000000001145 z final -6.2676305000000009926 6.2676305000000009926 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5121036249999999512 3.5121036249999999512 y final -3.5146155000000001145 3.5146155000000001145 z final -6.2676305000000009926 6.2676305000000009926 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5121036249999999512 3.5121036249999999512 y final -3.5146155000000001145 3.5146155000000001145 z final -6.2676305000000009926 6.2676305000000009926 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5121036249999999512 3.5121036249999999512 y final -3.5146155000000001145 3.5146155000000001145 z final -6.2676305000000009926 6.2676305000000009926 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-3.5121036 -3.513741 -6.266071) to (3.5121036 3.513741 6.266071) with tilt (0 0 0) triclinic box = (-3.5121036 -3.5146155 -6.266071) to (3.5121036 3.5146155 6.266071) with tilt (0 0 0) triclinic box = (-3.5121036 -3.5146155 -6.2676305) to (3.5121036 3.5146155 6.2676305) with tilt (0 0 0) triclinic box = (-3.5121036 -3.5146155 -6.2676305) to (3.5121036 3.5146155 6.2676305) with tilt (0 0 0) triclinic box = (-3.5121036 -3.5146155 -6.2676305) to (3.5121036 3.5146155 6.2676305) with tilt (0 0 0) triclinic box = (-3.5121036 -3.5146155 -6.2676305) to (3.5121036 3.5146155 6.2676305) 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) = 0.29512784 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019538957 estimated relative force accuracy = 5.8840988e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.69151138 -3.4906822 49698.904 -18797.681 -59425.532 -4.1406089e-12 8.6600358e-10 -5.0986121e-11 -80.497044 49049.005 -18551.869 -58648.44 -4.0864633e-12 8.5467909e-10 -5.0319389e-11 Loop time of 7.71e-07 on 1 procs for 0 steps with 48 atoms 259.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.71e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21072 ave 21072 max 21072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21072 Ave neighs/atom = 439 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5129774999999994201 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5129774999999994201 3.5129774999999994201 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5129774999999994201 3.5129774999999994201 y final -3.5154899999999997817 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5129774999999994201 3.5129774999999994201 y final -3.5154899999999997817 3.5154899999999997817 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5129774999999994201 3.5129774999999994201 y final -3.5154899999999997817 3.5154899999999997817 z final -6.2691900000000000404 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5129774999999994201 3.5129774999999994201 y final -3.5154899999999997817 3.5154899999999997817 z final -6.2691900000000000404 6.2691900000000000404 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5129774999999994201 3.5129774999999994201 y final -3.5154899999999997817 3.5154899999999997817 z final -6.2691900000000000404 6.2691900000000000404 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5129774999999994201 3.5129774999999994201 y final -3.5154899999999997817 3.5154899999999997817 z final -6.2691900000000000404 6.2691900000000000404 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5129774999999994201 3.5129774999999994201 y final -3.5154899999999997817 3.5154899999999997817 z final -6.2691900000000000404 6.2691900000000000404 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-3.5129775 -3.5146155 -6.2676305) to (3.5129775 3.5146155 6.2676305) with tilt (0 0 0) triclinic box = (-3.5129775 -3.51549 -6.2676305) to (3.5129775 3.51549 6.2676305) with tilt (0 0 0) triclinic box = (-3.5129775 -3.51549 -6.26919) to (3.5129775 3.51549 6.26919) with tilt (0 0 0) triclinic box = (-3.5129775 -3.51549 -6.26919) to (3.5129775 3.51549 6.26919) with tilt (0 0 0) triclinic box = (-3.5129775 -3.51549 -6.26919) to (3.5129775 3.51549 6.26919) with tilt (0 0 0) triclinic box = (-3.5129775 -3.51549 -6.26919) to (3.5129775 3.51549 6.26919) 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) = 0.29511581 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0001955194 estimated relative force accuracy = 5.8880086e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.695758 -3.4906221 48639.461 -19575.911 -60347.855 2.4092665e-11 5.6606181e-10 1.7522366e-11 -80.49566 48003.416 -19319.922 -59558.702 2.3777612e-11 5.5865957e-10 1.7293231e-11 Loop time of 7.92e-07 on 1 procs for 0 steps with 48 atoms 252.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.92e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21072 ave 21072 max 21072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21072 Ave neighs/atom = 439 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(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 158.70613065969067179 found at scale 1.0022500000000000853 at step number 9 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 -3.5033648749999999339 $(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 -3.5033648749999999339 3.5033648749999999339 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 -3.5033648749999999339 3.5033648749999999339 y final -3.5058705000000003338 $(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 -3.5033648749999999339 3.5033648749999999339 y final -3.5058705000000003338 3.5058705000000003338 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 -3.5033648749999999339 3.5033648749999999339 y final -3.5058705000000003338 3.5058705000000003338 z final -6.252035500000000745 $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -3.5033648749999999339 3.5033648749999999339 y final -3.5058705000000003338 3.5058705000000003338 z final -6.252035500000000745 6.252035500000000745 xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -3.5033648749999999339 3.5033648749999999339 y final -3.5058705000000003338 3.5058705000000003338 z final -6.252035500000000745 6.252035500000000745 xy final 0 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -3.5033648749999999339 3.5033648749999999339 y final -3.5058705000000003338 3.5058705000000003338 z final -6.252035500000000745 6.252035500000000745 xy final 0 xz final 0 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -3.5033648749999999339 3.5033648749999999339 y final -3.5058705000000003338 3.5058705000000003338 z final -6.252035500000000745 6.252035500000000745 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-3.5033649 -3.51549 -6.26919) to (3.5033649 3.51549 6.26919) with tilt (0 0 0) triclinic box = (-3.5033649 -3.5058705 -6.26919) to (3.5033649 3.5058705 6.26919) with tilt (0 0 0) triclinic box = (-3.5033649 -3.5058705 -6.2520355) to (3.5033649 3.5058705 6.2520355) with tilt (0 0 0) triclinic box = (-3.5033649 -3.5058705 -6.2520355) to (3.5033649 3.5058705 6.2520355) with tilt (0 0 0) triclinic box = (-3.5033649 -3.5058705 -6.2520355) to (3.5033649 3.5058705 6.2520355) with tilt (0 0 0) triclinic box = (-3.5033649 -3.5058705 -6.2520355) to (3.5033649 3.5058705 6.2520355) 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) = 0.29524818 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019409581 estimated relative force accuracy = 5.8451378e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 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) = 10.52 | 10.52 | 10.52 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 0 -3.4910048 60476.23 -10902.933 -50055.725 -1.9652888e-11 5.2960751e-10 7.6173737e-11 -80.504483 59685.399 -10760.358 -49401.159 -1.9395892e-11 5.2268197e-10 7.5177633e-11 211 0 -3.4999269 120.1245 166.50948 -172.1821 2.2942956e-11 -5.2349662e-09 -2.8650789e-11 -80.710232 118.55366 164.33208 -169.93052 2.2642938e-11 -5.16651e-09 -2.827613e-11 Loop time of 0.342221 on 1 procs for 211 steps with 48 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -80.5044833596589 -80.7102324503069 -80.7102324503069 Force two-norm initial, final = 700.80117 2.3801007 Force max component initial, final = 534.73259 1.5530346 Final line search alpha, max atom move = 6.2880924e-08 9.765625e-08 Iterations, force evaluations = 211 231 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11325 | 0.11325 | 0.11325 | 0.0 | 33.09 Bond | 0.00099389 | 0.00099389 | 0.00099389 | 0.0 | 0.29 Kspace | 0.075103 | 0.075103 | 0.075103 | 0.0 | 21.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034543 | 0.0034543 | 0.0034543 | 0.0 | 1.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.7466e-05 | 8.7466e-05 | 8.7466e-05 | 0.0 | 0.03 Other | | 0.1493 | | | 43.64 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21168 ave 21168 max 21168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21168 Ave neighs/atom = 441 Ave special neighs/atom = 3.3333333 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) = 0.29557002 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018862831 estimated relative force accuracy = 5.6804855e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 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) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 211 0.76064691 -3.4999269 120.15773 166.46981 -172.12976 4.1706125e-11 -5.2146997e-09 3.3512554e-12 -80.710232 118.58646 164.29293 -169.87887 4.1160745e-11 -5.1465085e-09 3.3074319e-12 300 0.0015067496 -3.5042105 18941.398 -8795.0359 17061.265 -5.9393908e-11 1.1956457e-09 -1.2490863e-10 -80.809014 18693.706 -8680.0255 16838.16 -5.8617229e-11 1.1800105e-09 -1.2327524e-10 Loop time of 0.0741569 on 1 procs for 89 steps with 48 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -80.710231902535 -80.8090027069231 -80.8090144077667 Force two-norm initial, final = 90.628877 0.16579091 Force max component initial, final = 17.540935 0.03474647 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 89 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043204 | 0.043204 | 0.043204 | 0.0 | 58.26 Bond | 0.00034335 | 0.00034335 | 0.00034335 | 0.0 | 0.46 Kspace | 0.028911 | 0.028911 | 0.028911 | 0.0 | 38.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013785 | 0.0013785 | 0.0013785 | 0.0 | 1.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003206 | | | 0.43 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21408 ave 21408 max 21408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21408 Ave neighs/atom = 446 Ave special neighs/atom = 3.3333333 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 -3.5759342880779629859 variable xhi_orig string $(xhi) variable xhi_orig string 3.5759342880779629859 variable ylo_orig string $(ylo) variable ylo_orig string -3.5037483521652328378 variable yhi_orig string $(yhi) variable yhi_orig string 3.5037483521652328378 variable zlo_orig string $(zlo) variable zlo_orig string -6.1287703520472280871 variable zhi_orig string $(zhi) variable zhi_orig string 6.1287703520472280871 variable xy_orig string $(xy) variable xy_orig string 6.9757054208475627979e-18 variable xz_orig string $(xz) variable xz_orig string -4.7715975066032829211e-14 variable yz_orig string $(yz) variable yz_orig string -6.829943394424998335e-17 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 -3.5580546166375732753 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5580546166375732753 3.5580546166375732753 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5580546166375732753 3.5580546166375732753 y final -3.4862296104044068201 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5580546166375732753 3.5580546166375732753 y final -3.4862296104044068201 3.4862296104044068201 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5580546166375732753 3.5580546166375732753 y final -3.4862296104044068201 3.4862296104044068201 z final -6.0981265002869919911 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5580546166375732753 3.5580546166375732753 y final -3.4862296104044068201 3.4862296104044068201 z final -6.0981265002869919911 6.0981265002869919911 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5580546166375732753 3.5580546166375732753 y final -3.4862296104044068201 3.4862296104044068201 z final -6.0981265002869919911 6.0981265002869919911 xy final 6.9408268937433249531e-18 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5580546166375732753 3.5580546166375732753 y final -3.4862296104044068201 3.4862296104044068201 z final -6.0981265002869919911 6.0981265002869919911 xy final 6.9408268937433249531e-18 xz final -4.7477395190702667211e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5580546166375732753 3.5580546166375732753 y final -3.4862296104044068201 3.4862296104044068201 z final -6.0981265002869919911 6.0981265002869919911 xy final 6.9408268937433249531e-18 xz final -4.7477395190702667211e-14 yz final -6.7957936774528728195e-17 remap Changing box ... triclinic box = (-3.5580546 -3.5037484 -6.1287704) to (3.5580546 3.5037484 6.1287704) with tilt (6.9757054e-18 -4.7715975e-14 -6.8299434e-17) triclinic box = (-3.5580546 -3.4862296 -6.1287704) to (3.5580546 3.4862296 6.1287704) with tilt (6.9757054e-18 -4.7715975e-14 -6.8299434e-17) triclinic box = (-3.5580546 -3.4862296 -6.0981265) to (3.5580546 3.4862296 6.0981265) with tilt (6.9757054e-18 -4.7715975e-14 -6.8299434e-17) triclinic box = (-3.5580546 -3.4862296 -6.0981265) to (3.5580546 3.4862296 6.0981265) with tilt (6.9408269e-18 -4.7715975e-14 -6.8299434e-17) triclinic box = (-3.5580546 -3.4862296 -6.0981265) to (3.5580546 3.4862296 6.0981265) with tilt (6.9408269e-18 -4.7477395e-14 -6.8299434e-17) triclinic box = (-3.5580546 -3.4862296 -6.0981265) to (3.5580546 3.4862296 6.0981265) with tilt (6.9408269e-18 -4.7477395e-14 -6.7957937e-17) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29580878 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018616112 estimated relative force accuracy = 5.6061869e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.14549215 -3.5020515 38163.791 8356.1349 38598.78 -4.2143167e-11 1.3229752e-09 -4.9630359e-11 -80.759228 37664.733 8246.864 38094.034 -4.1592072e-11 1.305675e-09 -4.8981356e-11 Loop time of 8.92e-07 on 1 procs for 0 steps with 48 atoms 224.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21584 ave 21584 max 21584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21584 Ave neighs/atom = 449.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 28001.877146610357158 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 -3.5589486002095926942 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5589486002095926942 3.5589486002095926942 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5589486002095926942 3.5589486002095926942 y final -3.4871055474924479434 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5589486002095926942 3.5589486002095926942 y final -3.4871055474924479434 3.4871055474924479434 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5589486002095926942 3.5589486002095926942 y final -3.4871055474924479434 3.4871055474924479434 z final -6.0996586928750033962 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5589486002095926942 3.5589486002095926942 y final -3.4871055474924479434 3.4871055474924479434 z final -6.0996586928750033962 6.0996586928750033962 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5589486002095926942 3.5589486002095926942 y final -3.4871055474924479434 3.4871055474924479434 z final -6.0996586928750033962 6.0996586928750033962 xy final 6.9425708200985363061e-18 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5589486002095926942 3.5589486002095926942 y final -3.4871055474924479434 3.4871055474924479434 z final -6.0996586928750033962 6.0996586928750033962 xy final 6.9425708200985363061e-18 xz final -4.7489324184469174679e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5589486002095926942 3.5589486002095926942 y final -3.4871055474924479434 3.4871055474924479434 z final -6.0996586928750033962 6.0996586928750033962 xy final 6.9425708200985363061e-18 xz final -4.7489324184469174679e-14 yz final -6.7975011633014792801e-17 remap Changing box ... triclinic box = (-3.5589486 -3.4862296 -6.0981265) to (3.5589486 3.4862296 6.0981265) with tilt (6.9408269e-18 -4.7477395e-14 -6.7957937e-17) triclinic box = (-3.5589486 -3.4871055 -6.0981265) to (3.5589486 3.4871055 6.0981265) with tilt (6.9408269e-18 -4.7477395e-14 -6.7957937e-17) triclinic box = (-3.5589486 -3.4871055 -6.0996587) to (3.5589486 3.4871055 6.0996587) with tilt (6.9408269e-18 -4.7477395e-14 -6.7957937e-17) triclinic box = (-3.5589486 -3.4871055 -6.0996587) to (3.5589486 3.4871055 6.0996587) with tilt (6.9425708e-18 -4.7477395e-14 -6.7957937e-17) triclinic box = (-3.5589486 -3.4871055 -6.0996587) to (3.5589486 3.4871055 6.0996587) with tilt (6.9425708e-18 -4.7489324e-14 -6.7957937e-17) triclinic box = (-3.5589486 -3.4871055 -6.0996587) to (3.5589486 3.4871055 6.0996587) with tilt (6.9425708e-18 -4.7489324e-14 -6.7975012e-17) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29579684 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018628372 estimated relative force accuracy = 5.6098789e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.13831053 -3.502212 37177.237 7474.1026 37488.626 2.1974775e-12 1.4298479e-09 6.6304353e-11 -80.762928 36691.08 7376.3657 36998.397 2.1687417e-12 1.4111501e-09 6.5437309e-11 Loop time of 8.01e-07 on 1 procs for 0 steps with 48 atoms 124.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.01e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21584 ave 21584 max 21584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21584 Ave neighs/atom = 449.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 27021.947513628700108 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 -3.5598425837816125572 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5598425837816125572 3.5598425837816125572 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5598425837816125572 3.5598425837816125572 y final -3.4879814845804895107 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5598425837816125572 3.5598425837816125572 y final -3.4879814845804895107 3.4879814845804895107 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5598425837816125572 3.5598425837816125572 y final -3.4879814845804895107 3.4879814845804895107 z final -6.1011908854630156895 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5598425837816125572 3.5598425837816125572 y final -3.4879814845804895107 3.4879814845804895107 z final -6.1011908854630156895 6.1011908854630156895 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5598425837816125572 3.5598425837816125572 y final -3.4879814845804895107 3.4879814845804895107 z final -6.1011908854630156895 6.1011908854630156895 xy final 6.9443147464537491998e-18 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5598425837816125572 3.5598425837816125572 y final -3.4879814845804895107 3.4879814845804895107 z final -6.1011908854630156895 6.1011908854630156895 xy final 6.9443147464537491998e-18 xz final -4.7501253178235682148e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5598425837816125572 3.5598425837816125572 y final -3.4879814845804895107 3.4879814845804895107 z final -6.1011908854630156895 6.1011908854630156895 xy final 6.9443147464537491998e-18 xz final -4.7501253178235682148e-14 yz final -6.7992086491500857408e-17 remap Changing box ... triclinic box = (-3.5598426 -3.4871055 -6.0996587) to (3.5598426 3.4871055 6.0996587) with tilt (6.9425708e-18 -4.7489324e-14 -6.7975012e-17) triclinic box = (-3.5598426 -3.4879815 -6.0996587) to (3.5598426 3.4879815 6.0996587) with tilt (6.9425708e-18 -4.7489324e-14 -6.7975012e-17) triclinic box = (-3.5598426 -3.4879815 -6.1011909) to (3.5598426 3.4879815 6.1011909) with tilt (6.9425708e-18 -4.7489324e-14 -6.7975012e-17) triclinic box = (-3.5598426 -3.4879815 -6.1011909) to (3.5598426 3.4879815 6.1011909) with tilt (6.9443147e-18 -4.7489324e-14 -6.7975012e-17) triclinic box = (-3.5598426 -3.4879815 -6.1011909) to (3.5598426 3.4879815 6.1011909) with tilt (6.9443147e-18 -4.7501253e-14 -6.7975012e-17) triclinic box = (-3.5598426 -3.4879815 -6.1011909) to (3.5598426 3.4879815 6.1011909) with tilt (6.9443147e-18 -4.7501253e-14 -6.7992086e-17) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2957849 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0001864064 estimated relative force accuracy = 5.6135733e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.131124 -3.5023628 36190.895 6597.0931 36384.866 -5.1477994e-11 1.6540392e-09 2.4149746e-11 -80.766405 35717.636 6510.8247 35909.07 -5.080483e-11 1.6324098e-09 2.3833946e-11 Loop time of 8.01e-07 on 1 procs for 0 steps with 48 atoms 249.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.01e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21584 ave 21584 max 21584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21584 Ave neighs/atom = 449.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 26045.843710740460665 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 -3.560736567353631532 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.560736567353631532 3.560736567353631532 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.560736567353631532 3.560736567353631532 y final -3.488857421668530634 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.560736567353631532 3.560736567353631532 y final -3.488857421668530634 3.488857421668530634 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.560736567353631532 3.560736567353631532 y final -3.488857421668530634 3.488857421668530634 z final -6.1027230780510270947 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.560736567353631532 3.560736567353631532 y final -3.488857421668530634 3.488857421668530634 z final -6.1027230780510270947 6.1027230780510270947 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.560736567353631532 3.560736567353631532 y final -3.488857421668530634 3.488857421668530634 z final -6.1027230780510270947 6.1027230780510270947 xy final 6.9460586728089605528e-18 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.560736567353631532 3.560736567353631532 y final -3.488857421668530634 3.488857421668530634 z final -6.1027230780510270947 6.1027230780510270947 xy final 6.9460586728089605528e-18 xz final -4.7513182172002189617e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.560736567353631532 3.560736567353631532 y final -3.488857421668530634 3.488857421668530634 z final -6.1027230780510270947 6.1027230780510270947 xy final 6.9460586728089605528e-18 xz final -4.7513182172002189617e-14 yz final -6.8009161349986922014e-17 remap Changing box ... triclinic box = (-3.5607366 -3.4879815 -6.1011909) to (3.5607366 3.4879815 6.1011909) with tilt (6.9443147e-18 -4.7501253e-14 -6.7992086e-17) triclinic box = (-3.5607366 -3.4888574 -6.1011909) to (3.5607366 3.4888574 6.1011909) with tilt (6.9443147e-18 -4.7501253e-14 -6.7992086e-17) triclinic box = (-3.5607366 -3.4888574 -6.1027231) to (3.5607366 3.4888574 6.1027231) with tilt (6.9443147e-18 -4.7501253e-14 -6.7992086e-17) triclinic box = (-3.5607366 -3.4888574 -6.1027231) to (3.5607366 3.4888574 6.1027231) with tilt (6.9460587e-18 -4.7501253e-14 -6.7992086e-17) triclinic box = (-3.5607366 -3.4888574 -6.1027231) to (3.5607366 3.4888574 6.1027231) with tilt (6.9460587e-18 -4.7513182e-14 -6.7992086e-17) triclinic box = (-3.5607366 -3.4888574 -6.1027231) to (3.5607366 3.4888574 6.1027231) with tilt (6.9460587e-18 -4.7513182e-14 -6.8009161e-17) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29577296 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018652915 estimated relative force accuracy = 5.6172701e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.12392399 -3.5025157 35207.232 5720.0746 35281.111 -3.509567e-11 2.0084021e-09 1.1625371e-11 -80.76993 34746.836 5645.2747 34819.749 -3.4636734e-11 1.9821388e-09 1.1473349e-11 Loop time of 7.41e-07 on 1 procs for 0 steps with 48 atoms 135.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.41e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21584 ave 21584 max 21584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21584 Ave neighs/atom = 449.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 25070.620014740758052 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 -3.5616305509256509509 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5616305509256509509 3.5616305509256509509 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5616305509256509509 3.5616305509256509509 y final -3.4897333587565717572 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5616305509256509509 3.5616305509256509509 y final -3.4897333587565717572 3.4897333587565717572 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5616305509256509509 3.5616305509256509509 y final -3.4897333587565717572 3.4897333587565717572 z final -6.104255270639039388 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5616305509256509509 3.5616305509256509509 y final -3.4897333587565717572 3.4897333587565717572 z final -6.104255270639039388 6.104255270639039388 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5616305509256509509 3.5616305509256509509 y final -3.4897333587565717572 3.4897333587565717572 z final -6.104255270639039388 6.104255270639039388 xy final 6.9478025991641719057e-18 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5616305509256509509 3.5616305509256509509 y final -3.4897333587565717572 3.4897333587565717572 z final -6.104255270639039388 6.104255270639039388 xy final 6.9478025991641719057e-18 xz final -4.7525111165768697086e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5616305509256509509 3.5616305509256509509 y final -3.4897333587565717572 3.4897333587565717572 z final -6.104255270639039388 6.104255270639039388 xy final 6.9478025991641719057e-18 xz final -4.7525111165768697086e-14 yz final -6.8026236208472986621e-17 remap Changing box ... triclinic box = (-3.5616306 -3.4888574 -6.1027231) to (3.5616306 3.4888574 6.1027231) with tilt (6.9460587e-18 -4.7513182e-14 -6.8009161e-17) triclinic box = (-3.5616306 -3.4897334 -6.1027231) to (3.5616306 3.4897334 6.1027231) with tilt (6.9460587e-18 -4.7513182e-14 -6.8009161e-17) triclinic box = (-3.5616306 -3.4897334 -6.1042553) to (3.5616306 3.4897334 6.1042553) with tilt (6.9460587e-18 -4.7513182e-14 -6.8009161e-17) triclinic box = (-3.5616306 -3.4897334 -6.1042553) to (3.5616306 3.4897334 6.1042553) with tilt (6.9478026e-18 -4.7513182e-14 -6.8009161e-17) triclinic box = (-3.5616306 -3.4897334 -6.1042553) to (3.5616306 3.4897334 6.1042553) with tilt (6.9478026e-18 -4.7525111e-14 -6.8009161e-17) triclinic box = (-3.5616306 -3.4897334 -6.1042553) to (3.5616306 3.4897334 6.1042553) with tilt (6.9478026e-18 -4.7525111e-14 -6.8026236e-17) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29576102 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018665199 estimated relative force accuracy = 5.6209693e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.11671344 -3.5026637 34226.266 4845.702 34180.896 -5.6115761e-11 2.1805957e-09 1.2894506e-10 -80.773345 33778.698 4782.336 33733.922 -5.538195e-11 2.1520806e-09 1.2725888e-10 Loop time of 7.92e-07 on 1 procs for 0 steps with 48 atoms 126.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.92e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21584 ave 21584 max 21584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21584 Ave neighs/atom = 449.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 24098.318623455004854 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 -3.5625245344976703699 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5625245344976703699 3.5625245344976703699 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5625245344976703699 3.5625245344976703699 y final -3.4906092958446133245 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5625245344976703699 3.5625245344976703699 y final -3.4906092958446133245 3.4906092958446133245 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5625245344976703699 3.5625245344976703699 y final -3.4906092958446133245 3.4906092958446133245 z final -6.1057874632270507931 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5625245344976703699 3.5625245344976703699 y final -3.4906092958446133245 3.4906092958446133245 z final -6.1057874632270507931 6.1057874632270507931 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5625245344976703699 3.5625245344976703699 y final -3.4906092958446133245 3.4906092958446133245 z final -6.1057874632270507931 6.1057874632270507931 xy final 6.9495465255193847995e-18 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5625245344976703699 3.5625245344976703699 y final -3.4906092958446133245 3.4906092958446133245 z final -6.1057874632270507931 6.1057874632270507931 xy final 6.9495465255193847995e-18 xz final -4.7537040159535204555e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5625245344976703699 3.5625245344976703699 y final -3.4906092958446133245 3.4906092958446133245 z final -6.1057874632270507931 6.1057874632270507931 xy final 6.9495465255193847995e-18 xz final -4.7537040159535204555e-14 yz final -6.8043311066959038902e-17 remap Changing box ... triclinic box = (-3.5625245 -3.4897334 -6.1042553) to (3.5625245 3.4897334 6.1042553) with tilt (6.9478026e-18 -4.7525111e-14 -6.8026236e-17) triclinic box = (-3.5625245 -3.4906093 -6.1042553) to (3.5625245 3.4906093 6.1042553) with tilt (6.9478026e-18 -4.7525111e-14 -6.8026236e-17) triclinic box = (-3.5625245 -3.4906093 -6.1057875) to (3.5625245 3.4906093 6.1057875) with tilt (6.9478026e-18 -4.7525111e-14 -6.8026236e-17) triclinic box = (-3.5625245 -3.4906093 -6.1057875) to (3.5625245 3.4906093 6.1057875) with tilt (6.9495465e-18 -4.7525111e-14 -6.8026236e-17) triclinic box = (-3.5625245 -3.4906093 -6.1057875) to (3.5625245 3.4906093 6.1057875) with tilt (6.9495465e-18 -4.753704e-14 -6.8026236e-17) triclinic box = (-3.5625245 -3.4906093 -6.1057875) to (3.5625245 3.4906093 6.1057875) with tilt (6.9495465e-18 -4.753704e-14 -6.8043311e-17) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29574908 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018677491 estimated relative force accuracy = 5.6246709e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.10949245 -3.5028042 33248.608 3973.8853 33084.459 -7.0308851e-11 2.5370703e-09 3.9713487e-12 -80.776584 32813.825 3921.9199 32651.823 -6.938944e-11 2.5038938e-09 3.9194164e-12 Loop time of 7.52e-07 on 1 procs for 0 steps with 48 atoms 133.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.52e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21568 ave 21568 max 21568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21568 Ave neighs/atom = 449.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 23129.189222657314531 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 -3.5634185180696902329 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5634185180696902329 3.5634185180696902329 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5634185180696902329 3.5634185180696902329 y final -3.4914852329326548919 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5634185180696902329 3.5634185180696902329 y final -3.4914852329326548919 3.4914852329326548919 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5634185180696902329 3.5634185180696902329 y final -3.4914852329326548919 3.4914852329326548919 z final -6.1073196558150630864 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5634185180696902329 3.5634185180696902329 y final -3.4914852329326548919 3.4914852329326548919 z final -6.1073196558150630864 6.1073196558150630864 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5634185180696902329 3.5634185180696902329 y final -3.4914852329326548919 3.4914852329326548919 z final -6.1073196558150630864 6.1073196558150630864 xy final 6.9512904518745961525e-18 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5634185180696902329 3.5634185180696902329 y final -3.4914852329326548919 3.4914852329326548919 z final -6.1073196558150630864 6.1073196558150630864 xy final 6.9512904518745961525e-18 xz final -4.7548969153301718335e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5634185180696902329 3.5634185180696902329 y final -3.4914852329326548919 3.4914852329326548919 z final -6.1073196558150630864 6.1073196558150630864 xy final 6.9512904518745961525e-18 xz final -4.7548969153301718335e-14 yz final -6.8060385925445115834e-17 remap Changing box ... triclinic box = (-3.5634185 -3.4906093 -6.1057875) to (3.5634185 3.4906093 6.1057875) with tilt (6.9495465e-18 -4.753704e-14 -6.8043311e-17) triclinic box = (-3.5634185 -3.4914852 -6.1057875) to (3.5634185 3.4914852 6.1057875) with tilt (6.9495465e-18 -4.753704e-14 -6.8043311e-17) triclinic box = (-3.5634185 -3.4914852 -6.1073197) to (3.5634185 3.4914852 6.1073197) with tilt (6.9495465e-18 -4.753704e-14 -6.8043311e-17) triclinic box = (-3.5634185 -3.4914852 -6.1073197) to (3.5634185 3.4914852 6.1073197) with tilt (6.9512905e-18 -4.753704e-14 -6.8043311e-17) triclinic box = (-3.5634185 -3.4914852 -6.1073197) to (3.5634185 3.4914852 6.1073197) with tilt (6.9512905e-18 -4.7548969e-14 -6.8043311e-17) triclinic box = (-3.5634185 -3.4914852 -6.1073197) to (3.5634185 3.4914852 6.1073197) with tilt (6.9512905e-18 -4.7548969e-14 -6.8060386e-17) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29573714 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018689791 estimated relative force accuracy = 5.6283749e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.10226227 -3.5029399 32273.86 3104.5636 31991.414 -4.8107992e-11 2.5576748e-09 6.6136666e-11 -80.779714 31851.823 3063.9661 31573.071 -4.7478897e-11 2.5242288e-09 6.5271815e-11 Loop time of 7.12e-07 on 1 procs for 0 steps with 48 atoms 140.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.12e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21568 ave 21568 max 21568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21568 Ave neighs/atom = 449.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 22162.953319697444385 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 -3.5643125016417096518 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5643125016417096518 3.5643125016417096518 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5643125016417096518 3.5643125016417096518 y final -3.4923611700206960151 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5643125016417096518 3.5643125016417096518 y final -3.4923611700206960151 3.4923611700206960151 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5643125016417096518 3.5643125016417096518 y final -3.4923611700206960151 3.4923611700206960151 z final -6.1088518484030744915 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5643125016417096518 3.5643125016417096518 y final -3.4923611700206960151 3.4923611700206960151 z final -6.1088518484030744915 6.1088518484030744915 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5643125016417096518 3.5643125016417096518 y final -3.4923611700206960151 3.4923611700206960151 z final -6.1088518484030744915 6.1088518484030744915 xy final 6.9530343782298090462e-18 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5643125016417096518 3.5643125016417096518 y final -3.4923611700206960151 3.4923611700206960151 z final -6.1088518484030744915 6.1088518484030744915 xy final 6.9530343782298090462e-18 xz final -4.7560898147068225804e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5643125016417096518 3.5643125016417096518 y final -3.4923611700206960151 3.4923611700206960151 z final -6.1088518484030744915 6.1088518484030744915 xy final 6.9530343782298090462e-18 xz final -4.7560898147068225804e-14 yz final -6.8077460783931168115e-17 remap Changing box ... triclinic box = (-3.5643125 -3.4914852 -6.1073197) to (3.5643125 3.4914852 6.1073197) with tilt (6.9512905e-18 -4.7548969e-14 -6.8060386e-17) triclinic box = (-3.5643125 -3.4923612 -6.1073197) to (3.5643125 3.4923612 6.1073197) with tilt (6.9512905e-18 -4.7548969e-14 -6.8060386e-17) triclinic box = (-3.5643125 -3.4923612 -6.1088518) to (3.5643125 3.4923612 6.1088518) with tilt (6.9512905e-18 -4.7548969e-14 -6.8060386e-17) triclinic box = (-3.5643125 -3.4923612 -6.1088518) to (3.5643125 3.4923612 6.1088518) with tilt (6.9530344e-18 -4.7548969e-14 -6.8060386e-17) triclinic box = (-3.5643125 -3.4923612 -6.1088518) to (3.5643125 3.4923612 6.1088518) with tilt (6.9530344e-18 -4.7560898e-14 -6.8060386e-17) triclinic box = (-3.5643125 -3.4923612 -6.1088518) to (3.5643125 3.4923612 6.1088518) with tilt (6.9530344e-18 -4.7560898e-14 -6.8077461e-17) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2957252 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018702098 estimated relative force accuracy = 5.6320814e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.095022104 -3.5030703 31302.048 2237.8367 30901.828 -8.2615092e-11 3.0762536e-09 -3.0123382e-13 -80.782721 30892.719 2208.5731 30497.733 -8.1534757e-11 3.0360262e-09 -2.9729467e-13 Loop time of 1.142e-06 on 1 procs for 0 steps with 48 atoms 262.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.142e-06 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21568 ave 21568 max 21568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21568 Ave neighs/atom = 449.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 21199.675022503990476 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 -3.5652064852137290707 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5652064852137290707 3.5652064852137290707 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5652064852137290707 3.5652064852137290707 y final -3.4932371071087371384 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5652064852137290707 3.5652064852137290707 y final -3.4932371071087371384 3.4932371071087371384 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5652064852137290707 3.5652064852137290707 y final -3.4932371071087371384 3.4932371071087371384 z final -6.1103840409910867848 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5652064852137290707 3.5652064852137290707 y final -3.4932371071087371384 3.4932371071087371384 z final -6.1103840409910867848 6.1103840409910867848 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5652064852137290707 3.5652064852137290707 y final -3.4932371071087371384 3.4932371071087371384 z final -6.1103840409910867848 6.1103840409910867848 xy final 6.9547783045850203992e-18 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5652064852137290707 3.5652064852137290707 y final -3.4932371071087371384 3.4932371071087371384 z final -6.1103840409910867848 6.1103840409910867848 xy final 6.9547783045850203992e-18 xz final -4.7572827140834733273e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5652064852137290707 3.5652064852137290707 y final -3.4932371071087371384 3.4932371071087371384 z final -6.1103840409910867848 6.1103840409910867848 xy final 6.9547783045850203992e-18 xz final -4.7572827140834733273e-14 yz final -6.8094535642417232722e-17 remap Changing box ... triclinic box = (-3.5652065 -3.4923612 -6.1088518) to (3.5652065 3.4923612 6.1088518) with tilt (6.9530344e-18 -4.7560898e-14 -6.8077461e-17) triclinic box = (-3.5652065 -3.4932371 -6.1088518) to (3.5652065 3.4932371 6.1088518) with tilt (6.9530344e-18 -4.7560898e-14 -6.8077461e-17) triclinic box = (-3.5652065 -3.4932371 -6.110384) to (3.5652065 3.4932371 6.110384) with tilt (6.9530344e-18 -4.7560898e-14 -6.8077461e-17) triclinic box = (-3.5652065 -3.4932371 -6.110384) to (3.5652065 3.4932371 6.110384) with tilt (6.9547783e-18 -4.7560898e-14 -6.8077461e-17) triclinic box = (-3.5652065 -3.4932371 -6.110384) to (3.5652065 3.4932371 6.110384) with tilt (6.9547783e-18 -4.7572827e-14 -6.8077461e-17) triclinic box = (-3.5652065 -3.4932371 -6.110384) to (3.5652065 3.4932371 6.110384) with tilt (6.9547783e-18 -4.7572827e-14 -6.8094536e-17) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29571326 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018714414 estimated relative force accuracy = 5.6357903e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.087767454 -3.5031907 30333.684 1374.906 29816.435 -9.936099e-11 3.6575207e-09 5.0288769e-11 -80.785497 29937.018 1356.9267 29426.533 -9.8061673e-11 3.6096922e-09 4.9631156e-11 Loop time of 7.91e-07 on 1 procs for 0 steps with 48 atoms 126.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.91e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21536 ave 21536 max 21536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21536 Ave neighs/atom = 448.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 20240.159328408681176 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 -3.5661004687857484896 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5661004687857484896 3.5661004687857484896 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5661004687857484896 3.5661004687857484896 y final -3.4941130441967782616 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5661004687857484896 3.5661004687857484896 y final -3.4941130441967782616 3.4941130441967782616 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5661004687857484896 3.5661004687857484896 y final -3.4941130441967782616 3.4941130441967782616 z final -6.1119162335790981899 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5661004687857484896 3.5661004687857484896 y final -3.4941130441967782616 3.4941130441967782616 z final -6.1119162335790981899 6.1119162335790981899 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5661004687857484896 3.5661004687857484896 y final -3.4941130441967782616 3.4941130441967782616 z final -6.1119162335790981899 6.1119162335790981899 xy final 6.9565222309402317521e-18 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5661004687857484896 3.5661004687857484896 y final -3.4941130441967782616 3.4941130441967782616 z final -6.1119162335790981899 6.1119162335790981899 xy final 6.9565222309402317521e-18 xz final -4.7584756134601234431e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5661004687857484896 3.5661004687857484896 y final -3.4941130441967782616 3.4941130441967782616 z final -6.1119162335790981899 6.1119162335790981899 xy final 6.9565222309402317521e-18 xz final -4.7584756134601234431e-14 yz final -6.8111610500903297328e-17 remap Changing box ... triclinic box = (-3.5661005 -3.4932371 -6.110384) to (3.5661005 3.4932371 6.110384) with tilt (6.9547783e-18 -4.7572827e-14 -6.8094536e-17) triclinic box = (-3.5661005 -3.494113 -6.110384) to (3.5661005 3.494113 6.110384) with tilt (6.9547783e-18 -4.7572827e-14 -6.8094536e-17) triclinic box = (-3.5661005 -3.494113 -6.1119162) to (3.5661005 3.494113 6.1119162) with tilt (6.9547783e-18 -4.7572827e-14 -6.8094536e-17) triclinic box = (-3.5661005 -3.494113 -6.1119162) to (3.5661005 3.494113 6.1119162) with tilt (6.9565222e-18 -4.7572827e-14 -6.8094536e-17) triclinic box = (-3.5661005 -3.494113 -6.1119162) to (3.5661005 3.494113 6.1119162) with tilt (6.9565222e-18 -4.7584756e-14 -6.8094536e-17) triclinic box = (-3.5661005 -3.494113 -6.1119162) to (3.5661005 3.494113 6.1119162) with tilt (6.9565222e-18 -4.7584756e-14 -6.8111611e-17) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29570132 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018726738 estimated relative force accuracy = 5.6395016e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.080507104 -3.5033085 29367.85 513.33605 28734.094 -8.5213159e-11 3.9540318e-09 1.3762473e-10 -80.788213 28983.815 506.6233 28358.345 -8.4098849e-11 3.902326e-09 1.3582504e-10 Loop time of 7.72e-07 on 1 procs for 0 steps with 48 atoms 259.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.72e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21536 ave 21536 max 21536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21536 Ave neighs/atom = 448.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 19282.927892699924996 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 -3.5669944523577683526 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5669944523577683526 3.5669944523577683526 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5669944523577683526 3.5669944523577683526 y final -3.4949889812848198289 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5669944523577683526 3.5669944523577683526 y final -3.4949889812848198289 3.4949889812848198289 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5669944523577683526 3.5669944523577683526 y final -3.4949889812848198289 3.4949889812848198289 z final -6.1134484261671104832 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5669944523577683526 3.5669944523577683526 y final -3.4949889812848198289 3.4949889812848198289 z final -6.1134484261671104832 6.1134484261671104832 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5669944523577683526 3.5669944523577683526 y final -3.4949889812848198289 3.4949889812848198289 z final -6.1134484261671104832 6.1134484261671104832 xy final 6.9582661572954446459e-18 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5669944523577683526 3.5669944523577683526 y final -3.4949889812848198289 3.4949889812848198289 z final -6.1134484261671104832 6.1134484261671104832 xy final 6.9582661572954446459e-18 xz final -4.7596685128367748211e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5669944523577683526 3.5669944523577683526 y final -3.4949889812848198289 3.4949889812848198289 z final -6.1134484261671104832 6.1134484261671104832 xy final 6.9582661572954446459e-18 xz final -4.7596685128367748211e-14 yz final -6.8128685359389361935e-17 remap Changing box ... triclinic box = (-3.5669945 -3.494113 -6.1119162) to (3.5669945 3.494113 6.1119162) with tilt (6.9565222e-18 -4.7584756e-14 -6.8111611e-17) triclinic box = (-3.5669945 -3.494989 -6.1119162) to (3.5669945 3.494989 6.1119162) with tilt (6.9565222e-18 -4.7584756e-14 -6.8111611e-17) triclinic box = (-3.5669945 -3.494989 -6.1134484) to (3.5669945 3.494989 6.1134484) with tilt (6.9565222e-18 -4.7584756e-14 -6.8111611e-17) triclinic box = (-3.5669945 -3.494989 -6.1134484) to (3.5669945 3.494989 6.1134484) with tilt (6.9582662e-18 -4.7584756e-14 -6.8111611e-17) triclinic box = (-3.5669945 -3.494989 -6.1134484) to (3.5669945 3.494989 6.1134484) with tilt (6.9582662e-18 -4.7596685e-14 -6.8111611e-17) triclinic box = (-3.5669945 -3.494989 -6.1134484) to (3.5669945 3.494989 6.1134484) with tilt (6.9582662e-18 -4.7596685e-14 -6.8128685e-17) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29568938 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0001873907 estimated relative force accuracy = 5.6432153e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.073236862 -3.5034217 28404.975 -345.98888 27654.964 -5.9677744e-11 4.2152055e-09 1.6861916e-10 -80.790824 28033.53 -341.46448 27293.327 -5.8897354e-11 4.1600844e-09 1.6641418e-10 Loop time of 7.31e-07 on 1 procs for 0 steps with 48 atoms 273.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21536 ave 21536 max 21536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21536 Ave neighs/atom = 448.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 18328.464425952097372 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 -3.5678884359297877715 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5678884359297877715 3.5678884359297877715 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5678884359297877715 3.5678884359297877715 y final -3.4958649183728609522 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5678884359297877715 3.5678884359297877715 y final -3.4958649183728609522 3.4958649183728609522 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5678884359297877715 3.5678884359297877715 y final -3.4958649183728609522 3.4958649183728609522 z final -6.1149806187551218883 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5678884359297877715 3.5678884359297877715 y final -3.4958649183728609522 3.4958649183728609522 z final -6.1149806187551218883 6.1149806187551218883 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5678884359297877715 3.5678884359297877715 y final -3.4958649183728609522 3.4958649183728609522 z final -6.1149806187551218883 6.1149806187551218883 xy final 6.9600100836506559988e-18 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5678884359297877715 3.5678884359297877715 y final -3.4958649183728609522 3.4958649183728609522 z final -6.1149806187551218883 6.1149806187551218883 xy final 6.9600100836506559988e-18 xz final -4.760861412213425568e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5678884359297877715 3.5678884359297877715 y final -3.4958649183728609522 3.4958649183728609522 z final -6.1149806187551218883 6.1149806187551218883 xy final 6.9600100836506559988e-18 xz final -4.760861412213425568e-14 yz final -6.8145760217875426542e-17 remap Changing box ... triclinic box = (-3.5678884 -3.494989 -6.1134484) to (3.5678884 3.494989 6.1134484) with tilt (6.9582662e-18 -4.7596685e-14 -6.8128685e-17) triclinic box = (-3.5678884 -3.4958649 -6.1134484) to (3.5678884 3.4958649 6.1134484) with tilt (6.9582662e-18 -4.7596685e-14 -6.8128685e-17) triclinic box = (-3.5678884 -3.4958649 -6.1149806) to (3.5678884 3.4958649 6.1149806) with tilt (6.9582662e-18 -4.7596685e-14 -6.8128685e-17) triclinic box = (-3.5678884 -3.4958649 -6.1149806) to (3.5678884 3.4958649 6.1149806) with tilt (6.9600101e-18 -4.7596685e-14 -6.8128685e-17) triclinic box = (-3.5678884 -3.4958649 -6.1149806) to (3.5678884 3.4958649 6.1149806) with tilt (6.9600101e-18 -4.7608614e-14 -6.8128685e-17) triclinic box = (-3.5678884 -3.4958649 -6.1149806) to (3.5678884 3.4958649 6.1149806) with tilt (6.9600101e-18 -4.7608614e-14 -6.814576e-17) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29567745 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0001875141 estimated relative force accuracy = 5.6469314e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.065956878 -3.5035285 27444.883 -1202.6747 26579.657 -9.8328269e-11 4.6891752e-09 6.8132879e-11 -80.793286 27085.993 -1186.9477 26232.082 -9.7042457e-11 4.6278561e-09 6.7241923e-11 Loop time of 8.72e-07 on 1 procs for 0 steps with 48 atoms 229.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.72e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21536 ave 21536 max 21536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21536 Ave neighs/atom = 448.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 17377.042475473073864 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 -3.5687824195018071904 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5687824195018071904 3.5687824195018071904 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5687824195018071904 3.5687824195018071904 y final -3.4967408554609025195 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5687824195018071904 3.5687824195018071904 y final -3.4967408554609025195 3.4967408554609025195 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5687824195018071904 3.5687824195018071904 y final -3.4967408554609025195 3.4967408554609025195 z final -6.1165128113431332935 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5687824195018071904 3.5687824195018071904 y final -3.4967408554609025195 3.4967408554609025195 z final -6.1165128113431332935 6.1165128113431332935 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5687824195018071904 3.5687824195018071904 y final -3.4967408554609025195 3.4967408554609025195 z final -6.1165128113431332935 6.1165128113431332935 xy final 6.9617540100058673518e-18 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5687824195018071904 3.5687824195018071904 y final -3.4967408554609025195 3.4967408554609025195 z final -6.1165128113431332935 6.1165128113431332935 xy final 6.9617540100058673518e-18 xz final -4.7620543115900763149e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5687824195018071904 3.5687824195018071904 y final -3.4967408554609025195 3.4967408554609025195 z final -6.1165128113431332935 6.1165128113431332935 xy final 6.9617540100058673518e-18 xz final -4.7620543115900763149e-14 yz final -6.8162835076361478822e-17 remap Changing box ... triclinic box = (-3.5687824 -3.4958649 -6.1149806) to (3.5687824 3.4958649 6.1149806) with tilt (6.9600101e-18 -4.7608614e-14 -6.814576e-17) triclinic box = (-3.5687824 -3.4967409 -6.1149806) to (3.5687824 3.4967409 6.1149806) with tilt (6.9600101e-18 -4.7608614e-14 -6.814576e-17) triclinic box = (-3.5687824 -3.4967409 -6.1165128) to (3.5687824 3.4967409 6.1165128) with tilt (6.9600101e-18 -4.7608614e-14 -6.814576e-17) triclinic box = (-3.5687824 -3.4967409 -6.1165128) to (3.5687824 3.4967409 6.1165128) with tilt (6.961754e-18 -4.7608614e-14 -6.814576e-17) triclinic box = (-3.5687824 -3.4967409 -6.1165128) to (3.5687824 3.4967409 6.1165128) with tilt (6.961754e-18 -4.7620543e-14 -6.814576e-17) triclinic box = (-3.5687824 -3.4967409 -6.1165128) to (3.5687824 3.4967409 6.1165128) with tilt (6.961754e-18 -4.7620543e-14 -6.8162835e-17) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29566551 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018763758 estimated relative force accuracy = 5.65065e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.058666355 -3.5036301 26487.708 -2056.9358 25507.814 -6.4107259e-11 4.8215995e-09 6.8189871e-11 -80.795629 26141.336 -2030.0378 25174.255 -6.3268946e-11 4.7585487e-09 6.7298171e-11 Loop time of 9.62e-07 on 1 procs for 0 steps with 48 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.62e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21536 ave 21536 max 21536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21536 Ave neighs/atom = 448.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 16428.517651945610851 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 -3.5696764030738266094 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5696764030738266094 3.5696764030738266094 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5696764030738266094 3.5696764030738266094 y final -3.4976167925489436428 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5696764030738266094 3.5696764030738266094 y final -3.4976167925489436428 3.4976167925489436428 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5696764030738266094 3.5696764030738266094 y final -3.4976167925489436428 3.4976167925489436428 z final -6.1180450039311455868 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5696764030738266094 3.5696764030738266094 y final -3.4976167925489436428 3.4976167925489436428 z final -6.1180450039311455868 6.1180450039311455868 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5696764030738266094 3.5696764030738266094 y final -3.4976167925489436428 3.4976167925489436428 z final -6.1180450039311455868 6.1180450039311455868 xy final 6.9634979363610787048e-18 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5696764030738266094 3.5696764030738266094 y final -3.4976167925489436428 3.4976167925489436428 z final -6.1180450039311455868 6.1180450039311455868 xy final 6.9634979363610787048e-18 xz final -4.7632472109667270617e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5696764030738266094 3.5696764030738266094 y final -3.4976167925489436428 3.4976167925489436428 z final -6.1180450039311455868 6.1180450039311455868 xy final 6.9634979363610787048e-18 xz final -4.7632472109667270617e-14 yz final -6.8179909934847543429e-17 remap Changing box ... triclinic box = (-3.5696764 -3.4967409 -6.1165128) to (3.5696764 3.4967409 6.1165128) with tilt (6.961754e-18 -4.7620543e-14 -6.8162835e-17) triclinic box = (-3.5696764 -3.4976168 -6.1165128) to (3.5696764 3.4976168 6.1165128) with tilt (6.961754e-18 -4.7620543e-14 -6.8162835e-17) triclinic box = (-3.5696764 -3.4976168 -6.118045) to (3.5696764 3.4976168 6.118045) with tilt (6.961754e-18 -4.7620543e-14 -6.8162835e-17) triclinic box = (-3.5696764 -3.4976168 -6.118045) to (3.5696764 3.4976168 6.118045) with tilt (6.9634979e-18 -4.7620543e-14 -6.8162835e-17) triclinic box = (-3.5696764 -3.4976168 -6.118045) to (3.5696764 3.4976168 6.118045) with tilt (6.9634979e-18 -4.7632472e-14 -6.8162835e-17) triclinic box = (-3.5696764 -3.4976168 -6.118045) to (3.5696764 3.4976168 6.118045) with tilt (6.9634979e-18 -4.7632472e-14 -6.817991e-17) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29565357 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018776114 estimated relative force accuracy = 5.6543709e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.051363314 -3.5037107 25539.781 -2906.7559 24440.913 -6.9044369e-11 5.0395327e-09 1.0626244e-10 -80.797489 25205.804 -2868.745 24121.306 -6.8141494e-11 4.973632e-09 1.0487287e-10 Loop time of 8.62e-07 on 1 procs for 0 steps with 48 atoms 116.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.62e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21536 ave 21536 max 21536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21536 Ave neighs/atom = 448.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 15486.121714054830591 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 -3.5705703866458460283 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5705703866458460283 3.5705703866458460283 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5705703866458460283 3.5705703866458460283 y final -3.4984927296369852101 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5705703866458460283 3.5705703866458460283 y final -3.4984927296369852101 3.4984927296369852101 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5705703866458460283 3.5705703866458460283 y final -3.4984927296369852101 3.4984927296369852101 z final -6.1195771965191578801 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5705703866458460283 3.5705703866458460283 y final -3.4984927296369852101 3.4984927296369852101 z final -6.1195771965191578801 6.1195771965191578801 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5705703866458460283 3.5705703866458460283 y final -3.4984927296369852101 3.4984927296369852101 z final -6.1195771965191578801 6.1195771965191578801 xy final 6.9652418627162915985e-18 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5705703866458460283 3.5705703866458460283 y final -3.4984927296369852101 3.4984927296369852101 z final -6.1195771965191578801 6.1195771965191578801 xy final 6.9652418627162915985e-18 xz final -4.7644401103433784397e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5705703866458460283 3.5705703866458460283 y final -3.4984927296369852101 3.4984927296369852101 z final -6.1195771965191578801 6.1195771965191578801 xy final 6.9652418627162915985e-18 xz final -4.7644401103433784397e-14 yz final -6.8196984793333608036e-17 remap Changing box ... triclinic box = (-3.5705704 -3.4976168 -6.118045) to (3.5705704 3.4976168 6.118045) with tilt (6.9634979e-18 -4.7632472e-14 -6.817991e-17) triclinic box = (-3.5705704 -3.4984927 -6.118045) to (3.5705704 3.4984927 6.118045) with tilt (6.9634979e-18 -4.7632472e-14 -6.817991e-17) triclinic box = (-3.5705704 -3.4984927 -6.1195772) to (3.5705704 3.4984927 6.1195772) with tilt (6.9634979e-18 -4.7632472e-14 -6.817991e-17) triclinic box = (-3.5705704 -3.4984927 -6.1195772) to (3.5705704 3.4984927 6.1195772) with tilt (6.9652419e-18 -4.7632472e-14 -6.817991e-17) triclinic box = (-3.5705704 -3.4984927 -6.1195772) to (3.5705704 3.4984927 6.1195772) with tilt (6.9652419e-18 -4.7644401e-14 -6.817991e-17) triclinic box = (-3.5705704 -3.4984927 -6.1195772) to (3.5705704 3.4984927 6.1195772) with tilt (6.9652419e-18 -4.7644401e-14 -6.8196985e-17) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29564163 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018788478 estimated relative force accuracy = 5.6580943e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.044054123 -3.5038007 24588.501 -3756.0079 23375.887 -4.8854515e-11 5.6505791e-09 8.0930005e-11 -80.799564 24266.964 -3706.8915 23070.207 -4.8215657e-11 5.5766879e-09 7.9871705e-11 Loop time of 7.52e-07 on 1 procs for 0 steps with 48 atoms 133.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.52e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21504 ave 21504 max 21504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21504 Ave neighs/atom = 448 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 14543.426457755831507 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 -3.5714643702178654472 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5714643702178654472 3.5714643702178654472 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5714643702178654472 3.5714643702178654472 y final -3.4993686667250263334 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5714643702178654472 3.5714643702178654472 y final -3.4993686667250263334 3.4993686667250263334 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5714643702178654472 3.5714643702178654472 y final -3.4993686667250263334 3.4993686667250263334 z final -6.1211093891071692852 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5714643702178654472 3.5714643702178654472 y final -3.4993686667250263334 3.4993686667250263334 z final -6.1211093891071692852 6.1211093891071692852 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5714643702178654472 3.5714643702178654472 y final -3.4993686667250263334 3.4993686667250263334 z final -6.1211093891071692852 6.1211093891071692852 xy final 6.9669857890715029515e-18 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5714643702178654472 3.5714643702178654472 y final -3.4993686667250263334 3.4993686667250263334 z final -6.1211093891071692852 6.1211093891071692852 xy final 6.9669857890715029515e-18 xz final -4.7656330097200291866e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5714643702178654472 3.5714643702178654472 y final -3.4993686667250263334 3.4993686667250263334 z final -6.1211093891071692852 6.1211093891071692852 xy final 6.9669857890715029515e-18 xz final -4.7656330097200291866e-14 yz final -6.8214059651819672642e-17 remap Changing box ... triclinic box = (-3.5714644 -3.4984927 -6.1195772) to (3.5714644 3.4984927 6.1195772) with tilt (6.9652419e-18 -4.7644401e-14 -6.8196985e-17) triclinic box = (-3.5714644 -3.4993687 -6.1195772) to (3.5714644 3.4993687 6.1195772) with tilt (6.9652419e-18 -4.7644401e-14 -6.8196985e-17) triclinic box = (-3.5714644 -3.4993687 -6.1211094) to (3.5714644 3.4993687 6.1211094) with tilt (6.9652419e-18 -4.7644401e-14 -6.8196985e-17) triclinic box = (-3.5714644 -3.4993687 -6.1211094) to (3.5714644 3.4993687 6.1211094) with tilt (6.9669858e-18 -4.7644401e-14 -6.8196985e-17) triclinic box = (-3.5714644 -3.4993687 -6.1211094) to (3.5714644 3.4993687 6.1211094) with tilt (6.9669858e-18 -4.765633e-14 -6.8196985e-17) triclinic box = (-3.5714644 -3.4993687 -6.1211094) to (3.5714644 3.4993687 6.1211094) with tilt (6.9669858e-18 -4.765633e-14 -6.821406e-17) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2956297 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0001880085 estimated relative force accuracy = 5.6618202e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.036734721 -3.5038851 23639.962 -4602.8986 22314.379 -9.5294198e-11 5.534486e-09 1.7422523e-10 -80.80151 23330.829 -4542.7077 22022.58 -9.4048061e-11 5.462113e-09 1.7194693e-10 Loop time of 7.42e-07 on 1 procs for 0 steps with 48 atoms 134.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.42e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21504 ave 21504 max 21504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21504 Ave neighs/atom = 448 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 13603.567019435289694 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 -3.5723583537898848661 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5723583537898848661 3.5723583537898848661 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5723583537898848661 3.5723583537898848661 y final -3.5002446038130674566 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5723583537898848661 3.5723583537898848661 y final -3.5002446038130674566 3.5002446038130674566 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5723583537898848661 3.5723583537898848661 y final -3.5002446038130674566 3.5002446038130674566 z final -6.1226415816951806903 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5723583537898848661 3.5723583537898848661 y final -3.5002446038130674566 3.5002446038130674566 z final -6.1226415816951806903 6.1226415816951806903 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5723583537898848661 3.5723583537898848661 y final -3.5002446038130674566 3.5002446038130674566 z final -6.1226415816951806903 6.1226415816951806903 xy final 6.9687297154267158452e-18 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5723583537898848661 3.5723583537898848661 y final -3.5002446038130674566 3.5002446038130674566 z final -6.1226415816951806903 6.1226415816951806903 xy final 6.9687297154267158452e-18 xz final -4.7668259090966799335e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5723583537898848661 3.5723583537898848661 y final -3.5002446038130674566 3.5002446038130674566 z final -6.1226415816951806903 6.1226415816951806903 xy final 6.9687297154267158452e-18 xz final -4.7668259090966799335e-14 yz final -6.8231134510305737249e-17 remap Changing box ... triclinic box = (-3.5723584 -3.4993687 -6.1211094) to (3.5723584 3.4993687 6.1211094) with tilt (6.9669858e-18 -4.765633e-14 -6.821406e-17) triclinic box = (-3.5723584 -3.5002446 -6.1211094) to (3.5723584 3.5002446 6.1211094) with tilt (6.9669858e-18 -4.765633e-14 -6.821406e-17) triclinic box = (-3.5723584 -3.5002446 -6.1226416) to (3.5723584 3.5002446 6.1226416) with tilt (6.9669858e-18 -4.765633e-14 -6.821406e-17) triclinic box = (-3.5723584 -3.5002446 -6.1226416) to (3.5723584 3.5002446 6.1226416) with tilt (6.9687297e-18 -4.765633e-14 -6.821406e-17) triclinic box = (-3.5723584 -3.5002446 -6.1226416) to (3.5723584 3.5002446 6.1226416) with tilt (6.9687297e-18 -4.7668259e-14 -6.821406e-17) triclinic box = (-3.5723584 -3.5002446 -6.1226416) to (3.5723584 3.5002446 6.1226416) with tilt (6.9687297e-18 -4.7668259e-14 -6.8231135e-17) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29561776 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0001881323 estimated relative force accuracy = 5.6655484e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.029405961 -3.5039642 22694.395 -5447.412 21256.049 -1.2907254e-11 5.728801e-09 1.2049903e-10 -80.803335 22397.626 -5376.1776 20978.089 -1.2738469e-11 5.653887e-09 1.189233e-10 Loop time of 7.51e-07 on 1 procs for 0 steps with 48 atoms 266.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.51e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21456 ave 21456 max 21456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21456 Ave neighs/atom = 447 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 12666.51258348668307 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 -3.573252337361904285 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.573252337361904285 3.573252337361904285 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.573252337361904285 3.573252337361904285 y final -3.5011205409011090239 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.573252337361904285 3.573252337361904285 y final -3.5011205409011090239 3.5011205409011090239 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.573252337361904285 3.573252337361904285 y final -3.5011205409011090239 3.5011205409011090239 z final -6.1241737742831920954 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.573252337361904285 3.573252337361904285 y final -3.5011205409011090239 3.5011205409011090239 z final -6.1241737742831920954 6.1241737742831920954 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.573252337361904285 3.573252337361904285 y final -3.5011205409011090239 3.5011205409011090239 z final -6.1241737742831920954 6.1241737742831920954 xy final 6.9704736417819271982e-18 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.573252337361904285 3.573252337361904285 y final -3.5011205409011090239 3.5011205409011090239 z final -6.1241737742831920954 6.1241737742831920954 xy final 6.9704736417819271982e-18 xz final -4.7680188084733300493e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.573252337361904285 3.573252337361904285 y final -3.5011205409011090239 3.5011205409011090239 z final -6.1241737742831920954 6.1241737742831920954 xy final 6.9704736417819271982e-18 xz final -4.7680188084733300493e-14 yz final -6.824820936879178953e-17 remap Changing box ... triclinic box = (-3.5732523 -3.5002446 -6.1226416) to (3.5732523 3.5002446 6.1226416) with tilt (6.9687297e-18 -4.7668259e-14 -6.8231135e-17) triclinic box = (-3.5732523 -3.5011205 -6.1226416) to (3.5732523 3.5011205 6.1226416) with tilt (6.9687297e-18 -4.7668259e-14 -6.8231135e-17) triclinic box = (-3.5732523 -3.5011205 -6.1241738) to (3.5732523 3.5011205 6.1241738) with tilt (6.9687297e-18 -4.7668259e-14 -6.8231135e-17) triclinic box = (-3.5732523 -3.5011205 -6.1241738) to (3.5732523 3.5011205 6.1241738) with tilt (6.9704736e-18 -4.7668259e-14 -6.8231135e-17) triclinic box = (-3.5732523 -3.5011205 -6.1241738) to (3.5732523 3.5011205 6.1241738) with tilt (6.9704736e-18 -4.7680188e-14 -6.8231135e-17) triclinic box = (-3.5732523 -3.5011205 -6.1241738) to (3.5732523 3.5011205 6.1241738) with tilt (6.9704736e-18 -4.7680188e-14 -6.8248209e-17) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29560582 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018825618 estimated relative force accuracy = 5.669279e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.022067491 -3.5040323 21751.877 -6288.8475 20205.037 -4.6433847e-11 6.0528156e-09 1.4917308e-10 -80.804905 21467.434 -6206.6099 19940.821 -4.5826644e-11 5.9736645e-09 1.4722238e-10 Loop time of 7.41e-07 on 1 procs for 0 steps with 48 atoms 135.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.41e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21440 ave 21440 max 21440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21440 Ave neighs/atom = 446.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11733.881649676941379 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 -3.574146320933924148 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.574146320933924148 3.574146320933924148 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.574146320933924148 3.574146320933924148 y final -3.5019964779891505913 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.574146320933924148 3.574146320933924148 y final -3.5019964779891505913 3.5019964779891505913 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.574146320933924148 3.574146320933924148 y final -3.5019964779891505913 3.5019964779891505913 z final -6.1257059668712043887 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.574146320933924148 3.574146320933924148 y final -3.5019964779891505913 3.5019964779891505913 z final -6.1257059668712043887 6.1257059668712043887 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.574146320933924148 3.574146320933924148 y final -3.5019964779891505913 3.5019964779891505913 z final -6.1257059668712043887 6.1257059668712043887 xy final 6.9722175681371400919e-18 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.574146320933924148 3.574146320933924148 y final -3.5019964779891505913 3.5019964779891505913 z final -6.1257059668712043887 6.1257059668712043887 xy final 6.9722175681371400919e-18 xz final -4.7692117078499814273e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.574146320933924148 3.574146320933924148 y final -3.5019964779891505913 3.5019964779891505913 z final -6.1257059668712043887 6.1257059668712043887 xy final 6.9722175681371400919e-18 xz final -4.7692117078499814273e-14 yz final -6.8265284227277866462e-17 remap Changing box ... triclinic box = (-3.5741463 -3.5011205 -6.1241738) to (3.5741463 3.5011205 6.1241738) with tilt (6.9704736e-18 -4.7680188e-14 -6.8248209e-17) triclinic box = (-3.5741463 -3.5019965 -6.1241738) to (3.5741463 3.5019965 6.1241738) with tilt (6.9704736e-18 -4.7680188e-14 -6.8248209e-17) triclinic box = (-3.5741463 -3.5019965 -6.125706) to (3.5741463 3.5019965 6.125706) with tilt (6.9704736e-18 -4.7680188e-14 -6.8248209e-17) triclinic box = (-3.5741463 -3.5019965 -6.125706) to (3.5741463 3.5019965 6.125706) with tilt (6.9722176e-18 -4.7680188e-14 -6.8248209e-17) triclinic box = (-3.5741463 -3.5019965 -6.125706) to (3.5741463 3.5019965 6.125706) with tilt (6.9722176e-18 -4.7692117e-14 -6.8248209e-17) triclinic box = (-3.5741463 -3.5019965 -6.125706) to (3.5741463 3.5019965 6.125706) with tilt (6.9722176e-18 -4.7692117e-14 -6.8265284e-17) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29559389 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018838014 estimated relative force accuracy = 5.6730121e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.014723683 -3.5040966 20811.94 -7126.3199 19153.701 -1.0233092e-10 6.3620803e-09 3.8605071e-11 -80.806389 20539.788 -7033.1309 18903.234 -1.0099276e-10 6.278885e-09 3.8100243e-11 Loop time of 7.91e-07 on 1 procs for 0 steps with 48 atoms 126.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.91e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21408 ave 21408 max 21408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21408 Ave neighs/atom = 446 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10803.296910306738937 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 -3.5750403045059435669 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5750403045059435669 3.5750403045059435669 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5750403045059435669 3.5750403045059435669 y final -3.5028724150771917145 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5750403045059435669 3.5750403045059435669 y final -3.5028724150771917145 3.5028724150771917145 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5750403045059435669 3.5750403045059435669 y final -3.5028724150771917145 3.5028724150771917145 z final -6.127238159459216682 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5750403045059435669 3.5750403045059435669 y final -3.5028724150771917145 3.5028724150771917145 z final -6.127238159459216682 6.127238159459216682 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5750403045059435669 3.5750403045059435669 y final -3.5028724150771917145 3.5028724150771917145 z final -6.127238159459216682 6.127238159459216682 xy final 6.9739614944923514449e-18 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5750403045059435669 3.5750403045059435669 y final -3.5028724150771917145 3.5028724150771917145 z final -6.127238159459216682 6.127238159459216682 xy final 6.9739614944923514449e-18 xz final -4.7704046072266321742e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5750403045059435669 3.5750403045059435669 y final -3.5028724150771917145 3.5028724150771917145 z final -6.127238159459216682 6.127238159459216682 xy final 6.9739614944923514449e-18 xz final -4.7704046072266321742e-14 yz final -6.8282359085763918743e-17 remap Changing box ... triclinic box = (-3.5750403 -3.5019965 -6.125706) to (3.5750403 3.5019965 6.125706) with tilt (6.9722176e-18 -4.7692117e-14 -6.8265284e-17) triclinic box = (-3.5750403 -3.5028724 -6.125706) to (3.5750403 3.5028724 6.125706) with tilt (6.9722176e-18 -4.7692117e-14 -6.8265284e-17) triclinic box = (-3.5750403 -3.5028724 -6.1272382) to (3.5750403 3.5028724 6.1272382) with tilt (6.9722176e-18 -4.7692117e-14 -6.8265284e-17) triclinic box = (-3.5750403 -3.5028724 -6.1272382) to (3.5750403 3.5028724 6.1272382) with tilt (6.9739615e-18 -4.7692117e-14 -6.8265284e-17) triclinic box = (-3.5750403 -3.5028724 -6.1272382) to (3.5750403 3.5028724 6.1272382) with tilt (6.9739615e-18 -4.7704046e-14 -6.8265284e-17) triclinic box = (-3.5750403 -3.5028724 -6.1272382) to (3.5750403 3.5028724 6.1272382) with tilt (6.9739615e-18 -4.7704046e-14 -6.8282359e-17) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29558195 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018850419 estimated relative force accuracy = 5.6767476e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.0073663797 -3.5041554 19875.407 -7960.4331 18105.857 -5.1925925e-11 6.4293448e-09 1.2125785e-10 -80.807745 19615.501 -7856.3366 17869.092 -5.1246904e-11 6.34527e-09 1.1967219e-10 Loop time of 7.42e-07 on 1 procs for 0 steps with 48 atoms 134.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.42e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21408 ave 21408 max 21408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21408 Ave neighs/atom = 446 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9876.0855292554715561 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 -3.5759342880779629859 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5759342880779629859 3.5759342880779629859 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5759342880779629859 3.5759342880779629859 y final -3.5037483521652328378 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5759342880779629859 3.5759342880779629859 y final -3.5037483521652328378 3.5037483521652328378 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5759342880779629859 3.5759342880779629859 y final -3.5037483521652328378 3.5037483521652328378 z final -6.1287703520472280871 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5759342880779629859 3.5759342880779629859 y final -3.5037483521652328378 3.5037483521652328378 z final -6.1287703520472280871 6.1287703520472280871 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5759342880779629859 3.5759342880779629859 y final -3.5037483521652328378 3.5037483521652328378 z final -6.1287703520472280871 6.1287703520472280871 xy final 6.9757054208475627979e-18 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5759342880779629859 3.5759342880779629859 y final -3.5037483521652328378 3.5037483521652328378 z final -6.1287703520472280871 6.1287703520472280871 xy final 6.9757054208475627979e-18 xz final -4.7715975066032829211e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5759342880779629859 3.5759342880779629859 y final -3.5037483521652328378 3.5037483521652328378 z final -6.1287703520472280871 6.1287703520472280871 xy final 6.9757054208475627979e-18 xz final -4.7715975066032829211e-14 yz final -6.829943394424998335e-17 remap Changing box ... triclinic box = (-3.5759343 -3.5028724 -6.1272382) to (3.5759343 3.5028724 6.1272382) with tilt (6.9739615e-18 -4.7704046e-14 -6.8282359e-17) triclinic box = (-3.5759343 -3.5037484 -6.1272382) to (3.5759343 3.5037484 6.1272382) with tilt (6.9739615e-18 -4.7704046e-14 -6.8282359e-17) triclinic box = (-3.5759343 -3.5037484 -6.1287704) to (3.5759343 3.5037484 6.1287704) with tilt (6.9739615e-18 -4.7704046e-14 -6.8282359e-17) triclinic box = (-3.5759343 -3.5037484 -6.1287704) to (3.5759343 3.5037484 6.1287704) with tilt (6.9757054e-18 -4.7704046e-14 -6.8282359e-17) triclinic box = (-3.5759343 -3.5037484 -6.1287704) to (3.5759343 3.5037484 6.1287704) with tilt (6.9757054e-18 -4.7715975e-14 -6.8282359e-17) triclinic box = (-3.5759343 -3.5037484 -6.1287704) to (3.5759343 3.5037484 6.1287704) with tilt (6.9757054e-18 -4.7715975e-14 -6.8299434e-17) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29557002 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018862831 estimated relative force accuracy = 5.6804855e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.0015067496 -3.5042105 18941.398 -8795.0359 17061.265 -7.5676639e-11 6.3925156e-09 1.5353499e-10 -80.809014 18693.706 -8680.0255 16838.16 -7.4687036e-11 6.3089224e-09 1.5152725e-10 Loop time of 7.51e-07 on 1 procs for 0 steps with 48 atoms 133.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.51e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21408 ave 21408 max 21408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21408 Ave neighs/atom = 446 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8950.6135190250224696 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 -3.5768282716499828489 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5768282716499828489 3.5768282716499828489 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5768282716499828489 3.5768282716499828489 y final -3.5046242892532744051 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5768282716499828489 3.5768282716499828489 y final -3.5046242892532744051 3.5046242892532744051 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5768282716499828489 3.5768282716499828489 y final -3.5046242892532744051 3.5046242892532744051 z final -6.1303025446352403804 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5768282716499828489 3.5768282716499828489 y final -3.5046242892532744051 3.5046242892532744051 z final -6.1303025446352403804 6.1303025446352403804 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5768282716499828489 3.5768282716499828489 y final -3.5046242892532744051 3.5046242892532744051 z final -6.1303025446352403804 6.1303025446352403804 xy final 6.9774493472027756916e-18 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5768282716499828489 3.5768282716499828489 y final -3.5046242892532744051 3.5046242892532744051 z final -6.1303025446352403804 6.1303025446352403804 xy final 6.9774493472027756916e-18 xz final -4.7727904059799342991e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5768282716499828489 3.5768282716499828489 y final -3.5046242892532744051 3.5046242892532744051 z final -6.1303025446352403804 6.1303025446352403804 xy final 6.9774493472027756916e-18 xz final -4.7727904059799342991e-14 yz final -6.8316508802736047956e-17 remap Changing box ... triclinic box = (-3.5768283 -3.5037484 -6.1287704) to (3.5768283 3.5037484 6.1287704) with tilt (6.9757054e-18 -4.7715975e-14 -6.8299434e-17) triclinic box = (-3.5768283 -3.5046243 -6.1287704) to (3.5768283 3.5046243 6.1287704) with tilt (6.9757054e-18 -4.7715975e-14 -6.8299434e-17) triclinic box = (-3.5768283 -3.5046243 -6.1303025) to (3.5768283 3.5046243 6.1303025) with tilt (6.9757054e-18 -4.7715975e-14 -6.8299434e-17) triclinic box = (-3.5768283 -3.5046243 -6.1303025) to (3.5768283 3.5046243 6.1303025) with tilt (6.9774493e-18 -4.7715975e-14 -6.8299434e-17) triclinic box = (-3.5768283 -3.5046243 -6.1303025) to (3.5768283 3.5046243 6.1303025) with tilt (6.9774493e-18 -4.7727904e-14 -6.8299434e-17) triclinic box = (-3.5768283 -3.5046243 -6.1303025) to (3.5768283 3.5046243 6.1303025) with tilt (6.9774493e-18 -4.7727904e-14 -6.8316509e-17) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29555808 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018875251 estimated relative force accuracy = 5.6842258e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.0073806819 -3.5042578 18010.02 -9626.066 16020.792 -8.2014847e-11 6.7029116e-09 7.5187263e-11 -80.810104 17774.508 -9500.1885 15811.292 -8.0942361e-11 6.6152594e-09 7.4204059e-11 Loop time of 7.91e-07 on 1 procs for 0 steps with 48 atoms 252.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.91e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21408 ave 21408 max 21408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21408 Ave neighs/atom = 446 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8028.5371853580390962 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 -3.5777222552220018237 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5777222552220018237 3.5777222552220018237 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5777222552220018237 3.5777222552220018237 y final -3.5055002263413150843 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5777222552220018237 3.5777222552220018237 y final -3.5055002263413150843 3.5055002263413150843 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5777222552220018237 3.5777222552220018237 y final -3.5055002263413150843 3.5055002263413150843 z final -6.1318347372232517856 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5777222552220018237 3.5777222552220018237 y final -3.5055002263413150843 3.5055002263413150843 z final -6.1318347372232517856 6.1318347372232517856 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5777222552220018237 3.5777222552220018237 y final -3.5055002263413150843 3.5055002263413150843 z final -6.1318347372232517856 6.1318347372232517856 xy final 6.9791932735579855038e-18 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5777222552220018237 3.5777222552220018237 y final -3.5055002263413150843 3.5055002263413150843 z final -6.1318347372232517856 6.1318347372232517856 xy final 6.9791932735579855038e-18 xz final -4.7739833053565844149e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5777222552220018237 3.5777222552220018237 y final -3.5055002263413150843 3.5055002263413150843 z final -6.1318347372232517856 6.1318347372232517856 xy final 6.9791932735579855038e-18 xz final -4.7739833053565844149e-14 yz final -6.8333583661222100237e-17 remap Changing box ... triclinic box = (-3.5777223 -3.5046243 -6.1303025) to (3.5777223 3.5046243 6.1303025) with tilt (6.9774493e-18 -4.7727904e-14 -6.8316509e-17) triclinic box = (-3.5777223 -3.5055002 -6.1303025) to (3.5777223 3.5055002 6.1303025) with tilt (6.9774493e-18 -4.7727904e-14 -6.8316509e-17) triclinic box = (-3.5777223 -3.5055002 -6.1318347) to (3.5777223 3.5055002 6.1318347) with tilt (6.9774493e-18 -4.7727904e-14 -6.8316509e-17) triclinic box = (-3.5777223 -3.5055002 -6.1318347) to (3.5777223 3.5055002 6.1318347) with tilt (6.9791933e-18 -4.7727904e-14 -6.8316509e-17) triclinic box = (-3.5777223 -3.5055002 -6.1318347) to (3.5777223 3.5055002 6.1318347) with tilt (6.9791933e-18 -4.7739833e-14 -6.8316509e-17) triclinic box = (-3.5777223 -3.5055002 -6.1318347) to (3.5777223 3.5055002 6.1318347) with tilt (6.9791933e-18 -4.7739833e-14 -6.8333584e-17) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29554615 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0001888768 estimated relative force accuracy = 5.6879686e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.014766368 -3.5042928 17081.684 -10453.215 14988.072 -9.1834439e-11 7.3941645e-09 7.7529823e-11 -80.810911 16858.311 -10316.521 14792.077 -9.0633544e-11 7.2974729e-09 7.6515987e-11 Loop time of 7.82e-07 on 1 procs for 0 steps with 48 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.82e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21408 ave 21408 max 21408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21408 Ave neighs/atom = 446 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7111.2887412112504535 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 -3.5786162387940216867 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5786162387940216867 3.5786162387940216867 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5786162387940216867 3.5786162387940216867 y final -3.5063761634293566516 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5786162387940216867 3.5786162387940216867 y final -3.5063761634293566516 3.5063761634293566516 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5786162387940216867 3.5786162387940216867 y final -3.5063761634293566516 3.5063761634293566516 z final -6.1333669298112640789 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5786162387940216867 3.5786162387940216867 y final -3.5063761634293566516 3.5063761634293566516 z final -6.1333669298112640789 6.1333669298112640789 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5786162387940216867 3.5786162387940216867 y final -3.5063761634293566516 3.5063761634293566516 z final -6.1333669298112640789 6.1333669298112640789 xy final 6.9809371999131983976e-18 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5786162387940216867 3.5786162387940216867 y final -3.5063761634293566516 3.5063761634293566516 z final -6.1333669298112640789 6.1333669298112640789 xy final 6.9809371999131983976e-18 xz final -4.7751762047332357929e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5786162387940216867 3.5786162387940216867 y final -3.5063761634293566516 3.5063761634293566516 z final -6.1333669298112640789 6.1333669298112640789 xy final 6.9809371999131983976e-18 xz final -4.7751762047332357929e-14 yz final -6.835065851970817717e-17 remap Changing box ... triclinic box = (-3.5786162 -3.5055002 -6.1318347) to (3.5786162 3.5055002 6.1318347) with tilt (6.9791933e-18 -4.7739833e-14 -6.8333584e-17) triclinic box = (-3.5786162 -3.5063762 -6.1318347) to (3.5786162 3.5063762 6.1318347) with tilt (6.9791933e-18 -4.7739833e-14 -6.8333584e-17) triclinic box = (-3.5786162 -3.5063762 -6.1333669) to (3.5786162 3.5063762 6.1333669) with tilt (6.9791933e-18 -4.7739833e-14 -6.8333584e-17) triclinic box = (-3.5786162 -3.5063762 -6.1333669) to (3.5786162 3.5063762 6.1333669) with tilt (6.9809372e-18 -4.7739833e-14 -6.8333584e-17) triclinic box = (-3.5786162 -3.5063762 -6.1333669) to (3.5786162 3.5063762 6.1333669) with tilt (6.9809372e-18 -4.7751762e-14 -6.8333584e-17) triclinic box = (-3.5786162 -3.5063762 -6.1333669) to (3.5786162 3.5063762 6.1333669) with tilt (6.9809372e-18 -4.7751762e-14 -6.8350659e-17) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29553422 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018900116 estimated relative force accuracy = 5.6917138e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.022162521 -3.5043321 16155.836 -11280.803 13953.4 -5.543943e-11 7.5849442e-09 1.0977764e-10 -80.811819 15944.57 -11133.287 13770.935 -5.4714463e-11 7.4857579e-09 1.083421e-10 Loop time of 7.32e-07 on 1 procs for 0 steps with 48 atoms 136.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.32e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21376 ave 21376 max 21376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21376 Ave neighs/atom = 445.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6194.0727429444787049 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 -3.5795102223660406615 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5795102223660406615 3.5795102223660406615 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5795102223660406615 3.5795102223660406615 y final -3.5072521005173977748 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5795102223660406615 3.5795102223660406615 y final -3.5072521005173977748 3.5072521005173977748 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5795102223660406615 3.5795102223660406615 y final -3.5072521005173977748 3.5072521005173977748 z final -6.1348991223992745958 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5795102223660406615 3.5795102223660406615 y final -3.5072521005173977748 3.5072521005173977748 z final -6.1348991223992745958 6.1348991223992745958 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5795102223660406615 3.5795102223660406615 y final -3.5072521005173977748 3.5072521005173977748 z final -6.1348991223992745958 6.1348991223992745958 xy final 6.9826811262684097506e-18 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5795102223660406615 3.5795102223660406615 y final -3.5072521005173977748 3.5072521005173977748 z final -6.1348991223992745958 6.1348991223992745958 xy final 6.9826811262684097506e-18 xz final -4.7763691041098859087e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5795102223660406615 3.5795102223660406615 y final -3.5072521005173977748 3.5072521005173977748 z final -6.1348991223992745958 6.1348991223992745958 xy final 6.9826811262684097506e-18 xz final -4.7763691041098859087e-14 yz final -6.836773337819422945e-17 remap Changing box ... triclinic box = (-3.5795102 -3.5063762 -6.1333669) to (3.5795102 3.5063762 6.1333669) with tilt (6.9809372e-18 -4.7751762e-14 -6.8350659e-17) triclinic box = (-3.5795102 -3.5072521 -6.1333669) to (3.5795102 3.5072521 6.1333669) with tilt (6.9809372e-18 -4.7751762e-14 -6.8350659e-17) triclinic box = (-3.5795102 -3.5072521 -6.1348991) to (3.5795102 3.5072521 6.1348991) with tilt (6.9809372e-18 -4.7751762e-14 -6.8350659e-17) triclinic box = (-3.5795102 -3.5072521 -6.1348991) to (3.5795102 3.5072521 6.1348991) with tilt (6.9826811e-18 -4.7751762e-14 -6.8350659e-17) triclinic box = (-3.5795102 -3.5072521 -6.1348991) to (3.5795102 3.5072521 6.1348991) with tilt (6.9826811e-18 -4.7763691e-14 -6.8350659e-17) triclinic box = (-3.5795102 -3.5072521 -6.1348991) to (3.5795102 3.5072521 6.1348991) with tilt (6.9826811e-18 -4.7763691e-14 -6.8367733e-17) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29552228 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0001891256 estimated relative force accuracy = 5.6954613e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.029566788 -3.5043532 15238.565 -12105.077 12924.587 -4.7768978e-11 8.0384286e-09 1.6122742e-10 -80.812305 15039.294 -11946.782 12755.575 -4.7144316e-11 7.9333123e-09 1.5911909e-10 Loop time of 1.092e-06 on 1 procs for 0 steps with 48 atoms 183.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.092e-06 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21344 ave 21344 max 21344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21344 Ave neighs/atom = 444.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5282.6958703480468102 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 -3.5804042059380605245 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5804042059380605245 3.5804042059380605245 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5804042059380605245 3.5804042059380605245 y final -3.5081280376054393422 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5804042059380605245 3.5804042059380605245 y final -3.5081280376054393422 3.5081280376054393422 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5804042059380605245 3.5804042059380605245 y final -3.5081280376054393422 3.5081280376054393422 z final -6.1364313149872868891 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5804042059380605245 3.5804042059380605245 y final -3.5081280376054393422 3.5081280376054393422 z final -6.1364313149872868891 6.1364313149872868891 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5804042059380605245 3.5804042059380605245 y final -3.5081280376054393422 3.5081280376054393422 z final -6.1364313149872868891 6.1364313149872868891 xy final 6.9844250526236226443e-18 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5804042059380605245 3.5804042059380605245 y final -3.5081280376054393422 3.5081280376054393422 z final -6.1364313149872868891 6.1364313149872868891 xy final 6.9844250526236226443e-18 xz final -4.7775620034865366556e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5804042059380605245 3.5804042059380605245 y final -3.5081280376054393422 3.5081280376054393422 z final -6.1364313149872868891 6.1364313149872868891 xy final 6.9844250526236226443e-18 xz final -4.7775620034865366556e-14 yz final -6.8384808236680294057e-17 remap Changing box ... triclinic box = (-3.5804042 -3.5072521 -6.1348991) to (3.5804042 3.5072521 6.1348991) with tilt (6.9826811e-18 -4.7763691e-14 -6.8367733e-17) triclinic box = (-3.5804042 -3.508128 -6.1348991) to (3.5804042 3.508128 6.1348991) with tilt (6.9826811e-18 -4.7763691e-14 -6.8367733e-17) triclinic box = (-3.5804042 -3.508128 -6.1364313) to (3.5804042 3.508128 6.1364313) with tilt (6.9826811e-18 -4.7763691e-14 -6.8367733e-17) triclinic box = (-3.5804042 -3.508128 -6.1364313) to (3.5804042 3.508128 6.1364313) with tilt (6.9844251e-18 -4.7763691e-14 -6.8367733e-17) triclinic box = (-3.5804042 -3.508128 -6.1364313) to (3.5804042 3.508128 6.1364313) with tilt (6.9844251e-18 -4.777562e-14 -6.8367733e-17) triclinic box = (-3.5804042 -3.508128 -6.1364313) to (3.5804042 3.508128 6.1364313) with tilt (6.9844251e-18 -4.777562e-14 -6.8384808e-17) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29551035 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018925013 estimated relative force accuracy = 5.6992114e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.036980952 -3.5043833 14318.072 -12928.222 11896.353 -5.9015818e-11 8.5254676e-09 5.7995806e-11 -80.812998 14130.838 -12759.163 11740.788 -5.8244084e-11 8.4139824e-09 5.7237411e-11 Loop time of 7.92e-07 on 1 procs for 0 steps with 48 atoms 126.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.92e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21312 ave 21312 max 21312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21312 Ave neighs/atom = 444 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4370.8207125120079581 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 -3.5812981895100799434 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5812981895100799434 3.5812981895100799434 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5812981895100799434 3.5812981895100799434 y final -3.5090039746934809095 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5812981895100799434 3.5812981895100799434 y final -3.5090039746934809095 3.5090039746934809095 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5812981895100799434 3.5812981895100799434 y final -3.5090039746934809095 3.5090039746934809095 z final -6.1379635075752991824 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5812981895100799434 3.5812981895100799434 y final -3.5090039746934809095 3.5090039746934809095 z final -6.1379635075752991824 6.1379635075752991824 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5812981895100799434 3.5812981895100799434 y final -3.5090039746934809095 3.5090039746934809095 z final -6.1379635075752991824 6.1379635075752991824 xy final 6.9861689789788339973e-18 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5812981895100799434 3.5812981895100799434 y final -3.5090039746934809095 3.5090039746934809095 z final -6.1379635075752991824 6.1379635075752991824 xy final 6.9861689789788339973e-18 xz final -4.7787549028631880335e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5812981895100799434 3.5812981895100799434 y final -3.5090039746934809095 3.5090039746934809095 z final -6.1379635075752991824 6.1379635075752991824 xy final 6.9861689789788339973e-18 xz final -4.7787549028631880335e-14 yz final -6.8401883095166358664e-17 remap Changing box ... triclinic box = (-3.5812982 -3.508128 -6.1364313) to (3.5812982 3.508128 6.1364313) with tilt (6.9844251e-18 -4.777562e-14 -6.8384808e-17) triclinic box = (-3.5812982 -3.509004 -6.1364313) to (3.5812982 3.509004 6.1364313) with tilt (6.9844251e-18 -4.777562e-14 -6.8384808e-17) triclinic box = (-3.5812982 -3.509004 -6.1379635) to (3.5812982 3.509004 6.1379635) with tilt (6.9844251e-18 -4.777562e-14 -6.8384808e-17) triclinic box = (-3.5812982 -3.509004 -6.1379635) to (3.5812982 3.509004 6.1379635) with tilt (6.986169e-18 -4.777562e-14 -6.8384808e-17) triclinic box = (-3.5812982 -3.509004 -6.1379635) to (3.5812982 3.509004 6.1379635) with tilt (6.986169e-18 -4.7787549e-14 -6.8384808e-17) triclinic box = (-3.5812982 -3.509004 -6.1379635) to (3.5812982 3.509004 6.1379635) with tilt (6.986169e-18 -4.7787549e-14 -6.8401883e-17) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29549842 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018937473 estimated relative force accuracy = 5.7029638e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.04440445 -3.5044062 13400.483 -13748.692 10871.515 -6.2545502e-11 8.7252854e-09 2.0684901e-11 -80.813528 13225.249 -13568.904 10729.351 -6.1727611e-11 8.6111872e-09 2.041441e-11 Loop time of 7.41e-07 on 1 procs for 0 steps with 48 atoms 135.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.41e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21312 ave 21312 max 21312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21312 Ave neighs/atom = 444 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3461.8987212702477336 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 -3.5821921730820989183 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5821921730820989183 3.5821921730820989183 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5821921730820989183 3.5821921730820989183 y final -3.5098799117815215887 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5821921730820989183 3.5821921730820989183 y final -3.5098799117815215887 3.5098799117815215887 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5821921730820989183 3.5821921730820989183 y final -3.5098799117815215887 3.5098799117815215887 z final -6.1394957001633105875 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5821921730820989183 3.5821921730820989183 y final -3.5098799117815215887 3.5098799117815215887 z final -6.1394957001633105875 6.1394957001633105875 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5821921730820989183 3.5821921730820989183 y final -3.5098799117815215887 3.5098799117815215887 z final -6.1394957001633105875 6.1394957001633105875 xy final 6.9879129053340453502e-18 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5821921730820989183 3.5821921730820989183 y final -3.5098799117815215887 3.5098799117815215887 z final -6.1394957001633105875 6.1394957001633105875 xy final 6.9879129053340453502e-18 xz final -4.7799478022398381493e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5821921730820989183 3.5821921730820989183 y final -3.5098799117815215887 3.5098799117815215887 z final -6.1394957001633105875 6.1394957001633105875 xy final 6.9879129053340453502e-18 xz final -4.7799478022398381493e-14 yz final -6.8418957953652410944e-17 remap Changing box ... triclinic box = (-3.5821922 -3.509004 -6.1379635) to (3.5821922 3.509004 6.1379635) with tilt (6.986169e-18 -4.7787549e-14 -6.8401883e-17) triclinic box = (-3.5821922 -3.5098799 -6.1379635) to (3.5821922 3.5098799 6.1379635) with tilt (6.986169e-18 -4.7787549e-14 -6.8401883e-17) triclinic box = (-3.5821922 -3.5098799 -6.1394957) to (3.5821922 3.5098799 6.1394957) with tilt (6.986169e-18 -4.7787549e-14 -6.8401883e-17) triclinic box = (-3.5821922 -3.5098799 -6.1394957) to (3.5821922 3.5098799 6.1394957) with tilt (6.9879129e-18 -4.7787549e-14 -6.8401883e-17) triclinic box = (-3.5821922 -3.5098799 -6.1394957) to (3.5821922 3.5098799 6.1394957) with tilt (6.9879129e-18 -4.7799478e-14 -6.8401883e-17) triclinic box = (-3.5821922 -3.5098799 -6.1394957) to (3.5821922 3.5098799 6.1394957) with tilt (6.9879129e-18 -4.7799478e-14 -6.8418958e-17) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29548648 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018949942 estimated relative force accuracy = 5.7067186e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.051837324 -3.504423 12485.89 -14566.843 9849.9721 -2.2085739e-11 9.2142478e-09 4.6433517e-11 -80.813914 12322.615 -14376.356 9721.1667 -2.1796929e-11 9.0937555e-09 4.5826319e-11 Loop time of 9.02e-07 on 1 procs for 0 steps with 48 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 | | 9.02e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21312 ave 21312 max 21312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21312 Ave neighs/atom = 444 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2555.808648989095218 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 -3.5830861566541187813 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5830861566541187813 3.5830861566541187813 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5830861566541187813 3.5830861566541187813 y final -3.510755848869563156 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5830861566541187813 3.5830861566541187813 y final -3.510755848869563156 3.510755848869563156 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5830861566541187813 3.5830861566541187813 y final -3.510755848869563156 3.510755848869563156 z final -6.1410278927513228808 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5830861566541187813 3.5830861566541187813 y final -3.510755848869563156 3.510755848869563156 z final -6.1410278927513228808 6.1410278927513228808 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5830861566541187813 3.5830861566541187813 y final -3.510755848869563156 3.510755848869563156 z final -6.1410278927513228808 6.1410278927513228808 xy final 6.989656831689258244e-18 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5830861566541187813 3.5830861566541187813 y final -3.510755848869563156 3.510755848869563156 z final -6.1410278927513228808 6.1410278927513228808 xy final 6.989656831689258244e-18 xz final -4.7811407016164895273e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5830861566541187813 3.5830861566541187813 y final -3.510755848869563156 3.510755848869563156 z final -6.1410278927513228808 6.1410278927513228808 xy final 6.989656831689258244e-18 xz final -4.7811407016164895273e-14 yz final -6.8436032812138487877e-17 remap Changing box ... triclinic box = (-3.5830862 -3.5098799 -6.1394957) to (3.5830862 3.5098799 6.1394957) with tilt (6.9879129e-18 -4.7799478e-14 -6.8418958e-17) triclinic box = (-3.5830862 -3.5107558 -6.1394957) to (3.5830862 3.5107558 6.1394957) with tilt (6.9879129e-18 -4.7799478e-14 -6.8418958e-17) triclinic box = (-3.5830862 -3.5107558 -6.1410279) to (3.5830862 3.5107558 6.1410279) with tilt (6.9879129e-18 -4.7799478e-14 -6.8418958e-17) triclinic box = (-3.5830862 -3.5107558 -6.1410279) to (3.5830862 3.5107558 6.1410279) with tilt (6.9896568e-18 -4.7799478e-14 -6.8418958e-17) triclinic box = (-3.5830862 -3.5107558 -6.1410279) to (3.5830862 3.5107558 6.1410279) with tilt (6.9896568e-18 -4.7811407e-14 -6.8418958e-17) triclinic box = (-3.5830862 -3.5107558 -6.1410279) to (3.5830862 3.5107558 6.1410279) with tilt (6.9896568e-18 -4.7811407e-14 -6.8436033e-17) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29547455 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018962418 estimated relative force accuracy = 5.7104759e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.059279016 -3.5044353 11573.759 -15382.818 8831.6932 -1.0088654e-10 9.2235033e-09 3.9582966e-11 -80.814199 11422.412 -15181.661 8716.2035 -9.9567272e-11 9.10289e-09 3.9065351e-11 Loop time of 8.02e-07 on 1 procs for 0 steps with 48 atoms 124.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.02e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21280 ave 21280 max 21280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21280 Ave neighs/atom = 443.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1652.3180279809462263 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 -3.5839801402261386443 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5839801402261386443 3.5839801402261386443 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5839801402261386443 3.5839801402261386443 y final -3.5116317859576047233 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5839801402261386443 3.5839801402261386443 y final -3.5116317859576047233 3.5116317859576047233 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5839801402261386443 3.5839801402261386443 y final -3.5116317859576047233 3.5116317859576047233 z final -6.1425600853393351741 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5839801402261386443 3.5839801402261386443 y final -3.5116317859576047233 3.5116317859576047233 z final -6.1425600853393351741 6.1425600853393351741 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5839801402261386443 3.5839801402261386443 y final -3.5116317859576047233 3.5116317859576047233 z final -6.1425600853393351741 6.1425600853393351741 xy final 6.9914007580444711377e-18 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5839801402261386443 3.5839801402261386443 y final -3.5116317859576047233 3.5116317859576047233 z final -6.1425600853393351741 6.1425600853393351741 xy final 6.9914007580444711377e-18 xz final -4.7823336009931409053e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5839801402261386443 3.5839801402261386443 y final -3.5116317859576047233 3.5116317859576047233 z final -6.1425600853393351741 6.1425600853393351741 xy final 6.9914007580444711377e-18 xz final -4.7823336009931409053e-14 yz final -6.8453107670624552484e-17 remap Changing box ... triclinic box = (-3.5839801 -3.5107558 -6.1410279) to (3.5839801 3.5107558 6.1410279) with tilt (6.9896568e-18 -4.7811407e-14 -6.8436033e-17) triclinic box = (-3.5839801 -3.5116318 -6.1410279) to (3.5839801 3.5116318 6.1410279) with tilt (6.9896568e-18 -4.7811407e-14 -6.8436033e-17) triclinic box = (-3.5839801 -3.5116318 -6.1425601) to (3.5839801 3.5116318 6.1425601) with tilt (6.9896568e-18 -4.7811407e-14 -6.8436033e-17) triclinic box = (-3.5839801 -3.5116318 -6.1425601) to (3.5839801 3.5116318 6.1425601) with tilt (6.9914008e-18 -4.7811407e-14 -6.8436033e-17) triclinic box = (-3.5839801 -3.5116318 -6.1425601) to (3.5839801 3.5116318 6.1425601) with tilt (6.9914008e-18 -4.7823336e-14 -6.8436033e-17) triclinic box = (-3.5839801 -3.5116318 -6.1425601) to (3.5839801 3.5116318 6.1425601) with tilt (6.9914008e-18 -4.7823336e-14 -6.8453108e-17) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29546262 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018974903 estimated relative force accuracy = 5.7142356e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.066729662 -3.5044419 10664.399 -16196.316 7816.5705 -1.846624e-11 9.5537026e-09 -1.9686737e-11 -80.814351 10524.943 -15984.521 7714.3552 -1.8224762e-11 9.4287714e-09 -1.9429299e-11 Loop time of 7.61e-07 on 1 procs for 0 steps with 48 atoms 131.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.61e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21248 ave 21248 max 21248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21248 Ave neighs/atom = 442.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 751.59234892107008363 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 -3.5848741237981576191 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5848741237981576191 3.5848741237981576191 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5848741237981576191 3.5848741237981576191 y final -3.5125077230456458466 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5848741237981576191 3.5848741237981576191 y final -3.5125077230456458466 3.5125077230456458466 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5848741237981576191 3.5848741237981576191 y final -3.5125077230456458466 3.5125077230456458466 z final -6.1440922779273456911 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5848741237981576191 3.5848741237981576191 y final -3.5125077230456458466 3.5125077230456458466 z final -6.1440922779273456911 6.1440922779273456911 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5848741237981576191 3.5848741237981576191 y final -3.5125077230456458466 3.5125077230456458466 z final -6.1440922779273456911 6.1440922779273456911 xy final 6.9931446843996809499e-18 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5848741237981576191 3.5848741237981576191 y final -3.5125077230456458466 3.5125077230456458466 z final -6.1440922779273456911 6.1440922779273456911 xy final 6.9931446843996809499e-18 xz final -4.7835265003697910211e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5848741237981576191 3.5848741237981576191 y final -3.5125077230456458466 3.5125077230456458466 z final -6.1440922779273456911 6.1440922779273456911 xy final 6.9931446843996809499e-18 xz final -4.7835265003697910211e-14 yz final -6.8470182529110604764e-17 remap Changing box ... triclinic box = (-3.5848741 -3.5116318 -6.1425601) to (3.5848741 3.5116318 6.1425601) with tilt (6.9914008e-18 -4.7823336e-14 -6.8453108e-17) triclinic box = (-3.5848741 -3.5125077 -6.1425601) to (3.5848741 3.5125077 6.1425601) with tilt (6.9914008e-18 -4.7823336e-14 -6.8453108e-17) triclinic box = (-3.5848741 -3.5125077 -6.1440923) to (3.5848741 3.5125077 6.1440923) with tilt (6.9914008e-18 -4.7823336e-14 -6.8453108e-17) triclinic box = (-3.5848741 -3.5125077 -6.1440923) to (3.5848741 3.5125077 6.1440923) with tilt (6.9931447e-18 -4.7823336e-14 -6.8453108e-17) triclinic box = (-3.5848741 -3.5125077 -6.1440923) to (3.5848741 3.5125077 6.1440923) with tilt (6.9931447e-18 -4.7835265e-14 -6.8453108e-17) triclinic box = (-3.5848741 -3.5125077 -6.1440923) to (3.5848741 3.5125077 6.1440923) with tilt (6.9931447e-18 -4.7835265e-14 -6.8470183e-17) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29545069 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018987395 estimated relative force accuracy = 5.7179977e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.074190444 -3.5044434 9757.7933 -17007.693 6804.603 -5.8978136e-11 9.665905e-09 -1.3945155e-11 -80.814385 9630.1932 -16785.288 6715.621 -5.8206895e-11 9.5395066e-09 -1.3762798e-11 Loop time of 7.91e-07 on 1 procs for 0 steps with 48 atoms 252.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.91e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21248 ave 21248 max 21248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21248 Ave neighs/atom = 442.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 146.49126613195792856 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 -3.5857681073701774821 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5857681073701774821 3.5857681073701774821 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5857681073701774821 3.5857681073701774821 y final -3.5133836601336874139 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5857681073701774821 3.5857681073701774821 y final -3.5133836601336874139 3.5133836601336874139 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5857681073701774821 3.5857681073701774821 y final -3.5133836601336874139 3.5133836601336874139 z final -6.1456244705153579844 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5857681073701774821 3.5857681073701774821 y final -3.5133836601336874139 3.5133836601336874139 z final -6.1456244705153579844 6.1456244705153579844 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5857681073701774821 3.5857681073701774821 y final -3.5133836601336874139 3.5133836601336874139 z final -6.1456244705153579844 6.1456244705153579844 xy final 6.9948886107548938436e-18 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5857681073701774821 3.5857681073701774821 y final -3.5133836601336874139 3.5133836601336874139 z final -6.1456244705153579844 6.1456244705153579844 xy final 6.9948886107548938436e-18 xz final -4.7847193997464423991e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5857681073701774821 3.5857681073701774821 y final -3.5133836601336874139 3.5133836601336874139 z final -6.1456244705153579844 6.1456244705153579844 xy final 6.9948886107548938436e-18 xz final -4.7847193997464423991e-14 yz final -6.8487257387596669371e-17 remap Changing box ... triclinic box = (-3.5857681 -3.5125077 -6.1440923) to (3.5857681 3.5125077 6.1440923) with tilt (6.9931447e-18 -4.7835265e-14 -6.8470183e-17) triclinic box = (-3.5857681 -3.5133837 -6.1440923) to (3.5857681 3.5133837 6.1440923) with tilt (6.9931447e-18 -4.7835265e-14 -6.8470183e-17) triclinic box = (-3.5857681 -3.5133837 -6.1456245) to (3.5857681 3.5133837 6.1456245) with tilt (6.9931447e-18 -4.7835265e-14 -6.8470183e-17) triclinic box = (-3.5857681 -3.5133837 -6.1456245) to (3.5857681 3.5133837 6.1456245) with tilt (6.9948886e-18 -4.7835265e-14 -6.8470183e-17) triclinic box = (-3.5857681 -3.5133837 -6.1456245) to (3.5857681 3.5133837 6.1456245) with tilt (6.9948886e-18 -4.7847194e-14 -6.8470183e-17) triclinic box = (-3.5857681 -3.5133837 -6.1456245) to (3.5857681 3.5133837 6.1456245) with tilt (6.9948886e-18 -4.7847194e-14 -6.8487257e-17) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29543876 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018999896 estimated relative force accuracy = 5.7217622e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.081659248 -3.5044379 8853.9569 -17816.577 5796.1223 -2.7335697e-11 1.0085023e-08 -1.4704038e-11 -80.814259 8738.1761 -17583.595 5720.328 -2.6978235e-11 9.9531434e-09 -1.4511757e-11 Loop time of 7.61e-07 on 1 procs for 0 steps with 48 atoms 131.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.61e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21152 ave 21152 max 21152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21152 Ave neighs/atom = 440.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5866620909421964569 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5866620909421964569 3.5866620909421964569 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5866620909421964569 3.5866620909421964569 y final -3.5142595972217280931 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5866620909421964569 3.5866620909421964569 y final -3.5142595972217280931 3.5142595972217280931 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5866620909421964569 3.5866620909421964569 y final -3.5142595972217280931 3.5142595972217280931 z final -6.1471566631033693895 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5866620909421964569 3.5866620909421964569 y final -3.5142595972217280931 3.5142595972217280931 z final -6.1471566631033693895 6.1471566631033693895 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5866620909421964569 3.5866620909421964569 y final -3.5142595972217280931 3.5142595972217280931 z final -6.1471566631033693895 6.1471566631033693895 xy final 6.9966325371101051966e-18 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5866620909421964569 3.5866620909421964569 y final -3.5142595972217280931 3.5142595972217280931 z final -6.1471566631033693895 6.1471566631033693895 xy final 6.9966325371101051966e-18 xz final -4.7859122991230925149e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5866620909421964569 3.5866620909421964569 y final -3.5142595972217280931 3.5142595972217280931 z final -6.1471566631033693895 6.1471566631033693895 xy final 6.9966325371101051966e-18 xz final -4.7859122991230925149e-14 yz final -6.8504332246082721652e-17 remap Changing box ... triclinic box = (-3.5866621 -3.5133837 -6.1456245) to (3.5866621 3.5133837 6.1456245) with tilt (6.9948886e-18 -4.7847194e-14 -6.8487257e-17) triclinic box = (-3.5866621 -3.5142596 -6.1456245) to (3.5866621 3.5142596 6.1456245) with tilt (6.9948886e-18 -4.7847194e-14 -6.8487257e-17) triclinic box = (-3.5866621 -3.5142596 -6.1471567) to (3.5866621 3.5142596 6.1471567) with tilt (6.9948886e-18 -4.7847194e-14 -6.8487257e-17) triclinic box = (-3.5866621 -3.5142596 -6.1471567) to (3.5866621 3.5142596 6.1471567) with tilt (6.9966325e-18 -4.7847194e-14 -6.8487257e-17) triclinic box = (-3.5866621 -3.5142596 -6.1471567) to (3.5866621 3.5142596 6.1471567) with tilt (6.9966325e-18 -4.7859123e-14 -6.8487257e-17) triclinic box = (-3.5866621 -3.5142596 -6.1471567) to (3.5866621 3.5142596 6.1471567) with tilt (6.9966325e-18 -4.7859123e-14 -6.8504332e-17) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29542683 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019012405 estimated relative force accuracy = 5.7255292e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.089137497 -3.5044281 7952.6491 -18623.157 4790.6626 -5.9683608e-11 1.1027315e-08 6.8576525e-11 -80.814033 7848.6544 -18379.627 4728.0164 -5.8903142e-11 1.0883114e-08 6.7679768e-11 Loop time of 7.51e-07 on 1 procs for 0 steps with 48 atoms 133.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.51e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21136 ave 21136 max 21136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21136 Ave neighs/atom = 440.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5875560745142163199 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5875560745142163199 3.5875560745142163199 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5875560745142163199 3.5875560745142163199 y final -3.5151355343097696604 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5875560745142163199 3.5875560745142163199 y final -3.5151355343097696604 3.5151355343097696604 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5875560745142163199 3.5875560745142163199 y final -3.5151355343097696604 3.5151355343097696604 z final -6.1486888556913816828 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5875560745142163199 3.5875560745142163199 y final -3.5151355343097696604 3.5151355343097696604 z final -6.1486888556913816828 6.1486888556913816828 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5875560745142163199 3.5875560745142163199 y final -3.5151355343097696604 3.5151355343097696604 z final -6.1486888556913816828 6.1486888556913816828 xy final 6.9983764634653165496e-18 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5875560745142163199 3.5875560745142163199 y final -3.5151355343097696604 3.5151355343097696604 z final -6.1486888556913816828 6.1486888556913816828 xy final 6.9983764634653165496e-18 xz final -4.7871051984997432618e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5875560745142163199 3.5875560745142163199 y final -3.5151355343097696604 3.5151355343097696604 z final -6.1486888556913816828 6.1486888556913816828 xy final 6.9983764634653165496e-18 xz final -4.7871051984997432618e-14 yz final -6.8521407104568798584e-17 remap Changing box ... triclinic box = (-3.5875561 -3.5142596 -6.1471567) to (3.5875561 3.5142596 6.1471567) with tilt (6.9966325e-18 -4.7859123e-14 -6.8504332e-17) triclinic box = (-3.5875561 -3.5151355 -6.1471567) to (3.5875561 3.5151355 6.1471567) with tilt (6.9966325e-18 -4.7859123e-14 -6.8504332e-17) triclinic box = (-3.5875561 -3.5151355 -6.1486889) to (3.5875561 3.5151355 6.1486889) with tilt (6.9966325e-18 -4.7859123e-14 -6.8504332e-17) triclinic box = (-3.5875561 -3.5151355 -6.1486889) to (3.5875561 3.5151355 6.1486889) with tilt (6.9983765e-18 -4.7859123e-14 -6.8504332e-17) triclinic box = (-3.5875561 -3.5151355 -6.1486889) to (3.5875561 3.5151355 6.1486889) with tilt (6.9983765e-18 -4.7871052e-14 -6.8504332e-17) triclinic box = (-3.5875561 -3.5151355 -6.1486889) to (3.5875561 3.5151355 6.1486889) with tilt (6.9983765e-18 -4.7871052e-14 -6.8521407e-17) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2954149 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019024921 estimated relative force accuracy = 5.7292985e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.096625363 -3.5044139 7054.0931 -19427.714 3788.1886 -2.5763616e-11 1.180201e-08 -5.1069188e-12 -80.813705 6961.8486 -19173.663 3738.6515 -2.5426712e-11 1.1647678e-08 -5.040137e-12 Loop time of 7.91e-07 on 1 procs for 0 steps with 48 atoms 126.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.91e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21136 ave 21136 max 21136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21136 Ave neighs/atom = 440.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5884500580862361829 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5884500580862361829 3.5884500580862361829 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5884500580862361829 3.5884500580862361829 y final -3.5160114713978112277 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5884500580862361829 3.5884500580862361829 y final -3.5160114713978112277 3.5160114713978112277 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5884500580862361829 3.5884500580862361829 y final -3.5160114713978112277 3.5160114713978112277 z final -6.1502210482793939761 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5884500580862361829 3.5884500580862361829 y final -3.5160114713978112277 3.5160114713978112277 z final -6.1502210482793939761 6.1502210482793939761 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5884500580862361829 3.5884500580862361829 y final -3.5160114713978112277 3.5160114713978112277 z final -6.1502210482793939761 6.1502210482793939761 xy final 7.0001203898205294433e-18 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5884500580862361829 3.5884500580862361829 y final -3.5160114713978112277 3.5160114713978112277 z final -6.1502210482793939761 6.1502210482793939761 xy final 7.0001203898205294433e-18 xz final -4.7882980978763946398e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5884500580862361829 3.5884500580862361829 y final -3.5160114713978112277 3.5160114713978112277 z final -6.1502210482793939761 6.1502210482793939761 xy final 7.0001203898205294433e-18 xz final -4.7882980978763946398e-14 yz final -6.8538481963054863191e-17 remap Changing box ... triclinic box = (-3.5884501 -3.5151355 -6.1486889) to (3.5884501 3.5151355 6.1486889) with tilt (6.9983765e-18 -4.7871052e-14 -6.8521407e-17) triclinic box = (-3.5884501 -3.5160115 -6.1486889) to (3.5884501 3.5160115 6.1486889) with tilt (6.9983765e-18 -4.7871052e-14 -6.8521407e-17) triclinic box = (-3.5884501 -3.5160115 -6.150221) to (3.5884501 3.5160115 6.150221) with tilt (6.9983765e-18 -4.7871052e-14 -6.8521407e-17) triclinic box = (-3.5884501 -3.5160115 -6.150221) to (3.5884501 3.5160115 6.150221) with tilt (7.0001204e-18 -4.7871052e-14 -6.8521407e-17) triclinic box = (-3.5884501 -3.5160115 -6.150221) to (3.5884501 3.5160115 6.150221) with tilt (7.0001204e-18 -4.7882981e-14 -6.8521407e-17) triclinic box = (-3.5884501 -3.5160115 -6.150221) to (3.5884501 3.5160115 6.150221) with tilt (7.0001204e-18 -4.7882981e-14 -6.8538482e-17) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29540297 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019037446 estimated relative force accuracy = 5.7330703e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.10412146 -3.5043914 6158.4654 -20229.763 2789.4738 -4.5885303e-11 1.2369898e-08 -1.0723104e-10 -80.813187 6077.9328 -19965.223 2752.9966 -4.5285273e-11 1.220814e-08 -1.058288e-10 Loop time of 7.31e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21136 ave 21136 max 21136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21136 Ave neighs/atom = 440.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5893440416582551578 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5893440416582551578 3.5893440416582551578 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5893440416582551578 3.5893440416582551578 y final -3.516887408485852351 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5893440416582551578 3.5893440416582551578 y final -3.516887408485852351 3.516887408485852351 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5893440416582551578 3.5893440416582551578 y final -3.516887408485852351 3.516887408485852351 z final -6.151753240867404493 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5893440416582551578 3.5893440416582551578 y final -3.516887408485852351 3.516887408485852351 z final -6.151753240867404493 6.151753240867404493 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5893440416582551578 3.5893440416582551578 y final -3.516887408485852351 3.516887408485852351 z final -6.151753240867404493 6.151753240867404493 xy final 7.0018643161757407963e-18 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5893440416582551578 3.5893440416582551578 y final -3.516887408485852351 3.516887408485852351 z final -6.151753240867404493 6.151753240867404493 xy final 7.0018643161757407963e-18 xz final -4.7894909972530447556e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5893440416582551578 3.5893440416582551578 y final -3.516887408485852351 3.516887408485852351 z final -6.151753240867404493 6.151753240867404493 xy final 7.0018643161757407963e-18 xz final -4.7894909972530447556e-14 yz final -6.8555556821540915472e-17 remap Changing box ... triclinic box = (-3.589344 -3.5160115 -6.150221) to (3.589344 3.5160115 6.150221) with tilt (7.0001204e-18 -4.7882981e-14 -6.8538482e-17) triclinic box = (-3.589344 -3.5168874 -6.150221) to (3.589344 3.5168874 6.150221) with tilt (7.0001204e-18 -4.7882981e-14 -6.8538482e-17) triclinic box = (-3.589344 -3.5168874 -6.1517532) to (3.589344 3.5168874 6.1517532) with tilt (7.0001204e-18 -4.7882981e-14 -6.8538482e-17) triclinic box = (-3.589344 -3.5168874 -6.1517532) to (3.589344 3.5168874 6.1517532) with tilt (7.0018643e-18 -4.7882981e-14 -6.8538482e-17) triclinic box = (-3.589344 -3.5168874 -6.1517532) to (3.589344 3.5168874 6.1517532) with tilt (7.0018643e-18 -4.789491e-14 -6.8538482e-17) triclinic box = (-3.589344 -3.5168874 -6.1517532) to (3.589344 3.5168874 6.1517532) with tilt (7.0018643e-18 -4.789491e-14 -6.8555557e-17) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29539104 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019049979 estimated relative force accuracy = 5.7368446e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.11162674 -3.5043645 5265.2574 -21029.523 1793.6173 -3.8472506e-11 1.257622e-08 -1.7471249e-10 -80.812565 5196.405 -20754.525 1770.1627 -3.7969411e-11 1.2411765e-08 -1.7242782e-10 Loop time of 7.21e-07 on 1 procs for 0 steps with 48 atoms 138.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21104 ave 21104 max 21104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21104 Ave neighs/atom = 439.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5902380252302750208 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5902380252302750208 3.5902380252302750208 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5902380252302750208 3.5902380252302750208 y final -3.5177633455738939183 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5902380252302750208 3.5902380252302750208 y final -3.5177633455738939183 3.5177633455738939183 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5902380252302750208 3.5902380252302750208 y final -3.5177633455738939183 3.5177633455738939183 z final -6.1532854334554167863 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5902380252302750208 3.5902380252302750208 y final -3.5177633455738939183 3.5177633455738939183 z final -6.1532854334554167863 6.1532854334554167863 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5902380252302750208 3.5902380252302750208 y final -3.5177633455738939183 3.5177633455738939183 z final -6.1532854334554167863 6.1532854334554167863 xy final 7.00360824253095369e-18 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5902380252302750208 3.5902380252302750208 y final -3.5177633455738939183 3.5177633455738939183 z final -6.1532854334554167863 6.1532854334554167863 xy final 7.00360824253095369e-18 xz final -4.7906838966296961335e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5902380252302750208 3.5902380252302750208 y final -3.5177633455738939183 3.5177633455738939183 z final -6.1532854334554167863 6.1532854334554167863 xy final 7.00360824253095369e-18 xz final -4.7906838966296961335e-14 yz final -6.8572631680026980078e-17 remap Changing box ... triclinic box = (-3.590238 -3.5168874 -6.1517532) to (3.590238 3.5168874 6.1517532) with tilt (7.0018643e-18 -4.789491e-14 -6.8555557e-17) triclinic box = (-3.590238 -3.5177633 -6.1517532) to (3.590238 3.5177633 6.1517532) with tilt (7.0018643e-18 -4.789491e-14 -6.8555557e-17) triclinic box = (-3.590238 -3.5177633 -6.1532854) to (3.590238 3.5177633 6.1532854) with tilt (7.0018643e-18 -4.789491e-14 -6.8555557e-17) triclinic box = (-3.590238 -3.5177633 -6.1532854) to (3.590238 3.5177633 6.1532854) with tilt (7.0036082e-18 -4.789491e-14 -6.8555557e-17) triclinic box = (-3.590238 -3.5177633 -6.1532854) to (3.590238 3.5177633 6.1532854) with tilt (7.0036082e-18 -4.7906839e-14 -6.8555557e-17) triclinic box = (-3.590238 -3.5177633 -6.1532854) to (3.590238 3.5177633 6.1532854) with tilt (7.0036082e-18 -4.7906839e-14 -6.8572632e-17) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29537911 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0001906252 estimated relative force accuracy = 5.7406212e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.11913486 -3.5043228 4377.7473 -21825.93 804.89062 -5.8108604e-11 1.2684042e-08 3.8640445e-11 -80.811604 4320.5006 -21540.518 794.36528 -5.7348733e-11 1.2518176e-08 3.8135154e-11 Loop time of 7.51e-07 on 1 procs for 0 steps with 48 atoms 266.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.51e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21104 ave 21104 max 21104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21104 Ave neighs/atom = 439.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5911320088022944397 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5911320088022944397 3.5911320088022944397 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5911320088022944397 3.5911320088022944397 y final -3.5186392826619354857 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5911320088022944397 3.5911320088022944397 y final -3.5186392826619354857 3.5186392826619354857 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5911320088022944397 3.5911320088022944397 y final -3.5186392826619354857 3.5186392826619354857 z final -6.1548176260434290796 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5911320088022944397 3.5911320088022944397 y final -3.5186392826619354857 3.5186392826619354857 z final -6.1548176260434290796 6.1548176260434290796 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5911320088022944397 3.5911320088022944397 y final -3.5186392826619354857 3.5186392826619354857 z final -6.1548176260434290796 6.1548176260434290796 xy final 7.005352168886165043e-18 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5911320088022944397 3.5911320088022944397 y final -3.5186392826619354857 3.5186392826619354857 z final -6.1548176260434290796 6.1548176260434290796 xy final 7.005352168886165043e-18 xz final -4.7918767960063475115e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5911320088022944397 3.5911320088022944397 y final -3.5186392826619354857 3.5186392826619354857 z final -6.1548176260434290796 6.1548176260434290796 xy final 7.005352168886165043e-18 xz final -4.7918767960063475115e-14 yz final -6.8589706538513057011e-17 remap Changing box ... triclinic box = (-3.591132 -3.5177633 -6.1532854) to (3.591132 3.5177633 6.1532854) with tilt (7.0036082e-18 -4.7906839e-14 -6.8572632e-17) triclinic box = (-3.591132 -3.5186393 -6.1532854) to (3.591132 3.5186393 6.1532854) with tilt (7.0036082e-18 -4.7906839e-14 -6.8572632e-17) triclinic box = (-3.591132 -3.5186393 -6.1548176) to (3.591132 3.5186393 6.1548176) with tilt (7.0036082e-18 -4.7906839e-14 -6.8572632e-17) triclinic box = (-3.591132 -3.5186393 -6.1548176) to (3.591132 3.5186393 6.1548176) with tilt (7.0053522e-18 -4.7906839e-14 -6.8572632e-17) triclinic box = (-3.591132 -3.5186393 -6.1548176) to (3.591132 3.5186393 6.1548176) with tilt (7.0053522e-18 -4.7918768e-14 -6.8572632e-17) triclinic box = (-3.591132 -3.5186393 -6.1548176) to (3.591132 3.5186393 6.1548176) with tilt (7.0053522e-18 -4.7918768e-14 -6.8589707e-17) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29536718 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019075069 estimated relative force accuracy = 5.7444002e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.12665786 -3.5042853 3489.8201 -22621.185 -184.79338 -5.6892705e-11 1.2944961e-08 1.6026453e-10 -80.810739 3444.1846 -22325.374 -182.37689 -5.6148734e-11 1.2775683e-08 1.5816879e-10 Loop time of 7.11e-07 on 1 procs for 0 steps with 48 atoms 140.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21040 ave 21040 max 21040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21040 Ave neighs/atom = 438.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5920259923743134145 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5920259923743134145 3.5920259923743134145 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5920259923743134145 3.5920259923743134145 y final -3.5195152197499761648 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5920259923743134145 3.5920259923743134145 y final -3.5195152197499761648 3.5195152197499761648 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5920259923743134145 3.5920259923743134145 y final -3.5195152197499761648 3.5195152197499761648 z final -6.1563498186314404848 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5920259923743134145 3.5920259923743134145 y final -3.5195152197499761648 3.5195152197499761648 z final -6.1563498186314404848 6.1563498186314404848 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5920259923743134145 3.5920259923743134145 y final -3.5195152197499761648 3.5195152197499761648 z final -6.1563498186314404848 6.1563498186314404848 xy final 7.007096095241376396e-18 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5920259923743134145 3.5920259923743134145 y final -3.5195152197499761648 3.5195152197499761648 z final -6.1563498186314404848 6.1563498186314404848 xy final 7.007096095241376396e-18 xz final -4.7930696953829976273e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5920259923743134145 3.5920259923743134145 y final -3.5195152197499761648 3.5195152197499761648 z final -6.1563498186314404848 6.1563498186314404848 xy final 7.007096095241376396e-18 xz final -4.7930696953829976273e-14 yz final -6.8606781396999109292e-17 remap Changing box ... triclinic box = (-3.592026 -3.5186393 -6.1548176) to (3.592026 3.5186393 6.1548176) with tilt (7.0053522e-18 -4.7918768e-14 -6.8589707e-17) triclinic box = (-3.592026 -3.5195152 -6.1548176) to (3.592026 3.5195152 6.1548176) with tilt (7.0053522e-18 -4.7918768e-14 -6.8589707e-17) triclinic box = (-3.592026 -3.5195152 -6.1563498) to (3.592026 3.5195152 6.1563498) with tilt (7.0053522e-18 -4.7918768e-14 -6.8589707e-17) triclinic box = (-3.592026 -3.5195152 -6.1563498) to (3.592026 3.5195152 6.1563498) with tilt (7.0070961e-18 -4.7918768e-14 -6.8589707e-17) triclinic box = (-3.592026 -3.5195152 -6.1563498) to (3.592026 3.5195152 6.1563498) with tilt (7.0070961e-18 -4.7930697e-14 -6.8589707e-17) triclinic box = (-3.592026 -3.5195152 -6.1563498) to (3.592026 3.5195152 6.1563498) with tilt (7.0070961e-18 -4.7930697e-14 -6.8606781e-17) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29535525 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019087625 estimated relative force accuracy = 5.7481817e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.1341898 -3.5042426 2604.4267 -23414.309 -1171.3113 -2.2409946e-11 1.3585877e-08 1.7238257e-10 -80.809754 2570.3693 -23108.126 -1155.9944 -2.2116897e-11 1.3408218e-08 1.7012837e-10 Loop time of 7.91e-07 on 1 procs for 0 steps with 48 atoms 252.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.91e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21040 ave 21040 max 21040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21040 Ave neighs/atom = 438.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5929199759463332775 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5929199759463332775 3.5929199759463332775 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5929199759463332775 3.5929199759463332775 y final -3.5203911568380177322 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5929199759463332775 3.5929199759463332775 y final -3.5203911568380177322 3.5203911568380177322 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5929199759463332775 3.5929199759463332775 y final -3.5203911568380177322 3.5203911568380177322 z final -6.1578820112194527781 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5929199759463332775 3.5929199759463332775 y final -3.5203911568380177322 3.5203911568380177322 z final -6.1578820112194527781 6.1578820112194527781 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5929199759463332775 3.5929199759463332775 y final -3.5203911568380177322 3.5203911568380177322 z final -6.1578820112194527781 6.1578820112194527781 xy final 7.0088400215965892897e-18 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5929199759463332775 3.5929199759463332775 y final -3.5203911568380177322 3.5203911568380177322 z final -6.1578820112194527781 6.1578820112194527781 xy final 7.0088400215965892897e-18 xz final -4.7942625947596483742e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5929199759463332775 3.5929199759463332775 y final -3.5203911568380177322 3.5203911568380177322 z final -6.1578820112194527781 6.1578820112194527781 xy final 7.0088400215965892897e-18 xz final -4.7942625947596483742e-14 yz final -6.8623856255485173898e-17 remap Changing box ... triclinic box = (-3.59292 -3.5195152 -6.1563498) to (3.59292 3.5195152 6.1563498) with tilt (7.0070961e-18 -4.7930697e-14 -6.8606781e-17) triclinic box = (-3.59292 -3.5203912 -6.1563498) to (3.59292 3.5203912 6.1563498) with tilt (7.0070961e-18 -4.7930697e-14 -6.8606781e-17) triclinic box = (-3.59292 -3.5203912 -6.157882) to (3.59292 3.5203912 6.157882) with tilt (7.0070961e-18 -4.7930697e-14 -6.8606781e-17) triclinic box = (-3.59292 -3.5203912 -6.157882) to (3.59292 3.5203912 6.157882) with tilt (7.00884e-18 -4.7930697e-14 -6.8606781e-17) triclinic box = (-3.59292 -3.5203912 -6.157882) to (3.59292 3.5203912 6.157882) with tilt (7.00884e-18 -4.7942626e-14 -6.8606781e-17) triclinic box = (-3.59292 -3.5203912 -6.157882) to (3.59292 3.5203912 6.157882) with tilt (7.00884e-18 -4.7942626e-14 -6.8623856e-17) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29534332 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0001910019 estimated relative force accuracy = 5.7519656e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.14173122 -3.5041947 1721.7718 -24205.15 -2154.6968 -7.9408706e-11 1.3636836e-08 4.9227521e-11 -80.80865 1699.2567 -23888.625 -2126.5204 -7.8370299e-11 1.3458511e-08 4.8583786e-11 Loop time of 7.51e-07 on 1 procs for 0 steps with 48 atoms 266.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.51e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21040 ave 21040 max 21040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21040 Ave neighs/atom = 438.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5938139595183522523 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5938139595183522523 3.5938139595183522523 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5938139595183522523 3.5938139595183522523 y final -3.5212670939260584113 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5938139595183522523 3.5938139595183522523 y final -3.5212670939260584113 3.5212670939260584113 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5938139595183522523 3.5938139595183522523 y final -3.5212670939260584113 3.5212670939260584113 z final -6.159414203807463295 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5938139595183522523 3.5938139595183522523 y final -3.5212670939260584113 3.5212670939260584113 z final -6.159414203807463295 6.159414203807463295 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5938139595183522523 3.5938139595183522523 y final -3.5212670939260584113 3.5212670939260584113 z final -6.159414203807463295 6.159414203807463295 xy final 7.010583947951799102e-18 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5938139595183522523 3.5938139595183522523 y final -3.5212670939260584113 3.5212670939260584113 z final -6.159414203807463295 6.159414203807463295 xy final 7.010583947951799102e-18 xz final -4.7954554941362991211e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5938139595183522523 3.5938139595183522523 y final -3.5212670939260584113 3.5212670939260584113 z final -6.159414203807463295 6.159414203807463295 xy final 7.010583947951799102e-18 xz final -4.7954554941362991211e-14 yz final -6.8640931113971226179e-17 remap Changing box ... triclinic box = (-3.593814 -3.5203912 -6.157882) to (3.593814 3.5203912 6.157882) with tilt (7.00884e-18 -4.7942626e-14 -6.8623856e-17) triclinic box = (-3.593814 -3.5212671 -6.157882) to (3.593814 3.5212671 6.157882) with tilt (7.00884e-18 -4.7942626e-14 -6.8623856e-17) triclinic box = (-3.593814 -3.5212671 -6.1594142) to (3.593814 3.5212671 6.1594142) with tilt (7.00884e-18 -4.7942626e-14 -6.8623856e-17) triclinic box = (-3.593814 -3.5212671 -6.1594142) to (3.593814 3.5212671 6.1594142) with tilt (7.0105839e-18 -4.7942626e-14 -6.8623856e-17) triclinic box = (-3.593814 -3.5212671 -6.1594142) to (3.593814 3.5212671 6.1594142) with tilt (7.0105839e-18 -4.7954555e-14 -6.8623856e-17) triclinic box = (-3.593814 -3.5212671 -6.1594142) to (3.593814 3.5212671 6.1594142) with tilt (7.0105839e-18 -4.7954555e-14 -6.8640931e-17) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2953314 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019112763 estimated relative force accuracy = 5.7557519e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.14929269 -3.5041274 844.76126 -24988.345 -3133.0532 -1.3581472e-10 1.4078303e-08 5.8993006e-11 -80.807098 833.71454 -24661.579 -3092.0831 -1.3403871e-10 1.3894205e-08 5.822157e-11 Loop time of 7.51e-07 on 1 procs for 0 steps with 48 atoms 133.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.51e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21040 ave 21040 max 21040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21040 Ave neighs/atom = 438.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(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 146.49126613195792856 found at scale 1.0024999999999999467 at step number 10 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 -3.5848741237981576191 $(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 -3.5848741237981576191 3.5848741237981576191 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 -3.5848741237981576191 3.5848741237981576191 y final -3.5125077230456458466 $(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 -3.5848741237981576191 3.5848741237981576191 y final -3.5125077230456458466 3.5125077230456458466 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 -3.5848741237981576191 3.5848741237981576191 y final -3.5125077230456458466 3.5125077230456458466 z final -6.1440922779273456911 $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -3.5848741237981576191 3.5848741237981576191 y final -3.5125077230456458466 3.5125077230456458466 z final -6.1440922779273456911 6.1440922779273456911 xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -3.5848741237981576191 3.5848741237981576191 y final -3.5125077230456458466 3.5125077230456458466 z final -6.1440922779273456911 6.1440922779273456911 xy final 6.9931446843996809499e-18 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -3.5848741237981576191 3.5848741237981576191 y final -3.5125077230456458466 3.5125077230456458466 z final -6.1440922779273456911 6.1440922779273456911 xy final 6.9931446843996809499e-18 xz final -4.7835265003697910211e-14 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -3.5848741237981576191 3.5848741237981576191 y final -3.5125077230456458466 3.5125077230456458466 z final -6.1440922779273456911 6.1440922779273456911 xy final 6.9931446843996809499e-18 xz final -4.7835265003697910211e-14 yz final -6.8470182529110604764e-17 remap Changing box ... triclinic box = (-3.5848741 -3.5212671 -6.1594142) to (3.5848741 3.5212671 6.1594142) with tilt (7.0105839e-18 -4.7954555e-14 -6.8640931e-17) triclinic box = (-3.5848741 -3.5125077 -6.1594142) to (3.5848741 3.5125077 6.1594142) with tilt (7.0105839e-18 -4.7954555e-14 -6.8640931e-17) triclinic box = (-3.5848741 -3.5125077 -6.1440923) to (3.5848741 3.5125077 6.1440923) with tilt (7.0105839e-18 -4.7954555e-14 -6.8640931e-17) triclinic box = (-3.5848741 -3.5125077 -6.1440923) to (3.5848741 3.5125077 6.1440923) with tilt (6.9931447e-18 -4.7954555e-14 -6.8640931e-17) triclinic box = (-3.5848741 -3.5125077 -6.1440923) to (3.5848741 3.5125077 6.1440923) with tilt (6.9931447e-18 -4.7835265e-14 -6.8640931e-17) triclinic box = (-3.5848741 -3.5125077 -6.1440923) to (3.5848741 3.5125077 6.1440923) with tilt (6.9931447e-18 -4.7835265e-14 -6.8470183e-17) # 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) = 0.29545069 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018987395 estimated relative force accuracy = 5.7179977e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 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) = 10.52 | 10.52 | 10.52 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0 -3.5044434 9757.7933 -17007.693 6804.603 -7.0821695e-11 1.4186863e-08 1.110918e-10 -80.814385 9630.1932 -16785.288 6715.621 -6.9895578e-11 1.4001345e-08 1.0963908e-10 376 0 -3.5051696 74.390678 -762.88909 904.90666 4.8569782e-11 9.5932629e-09 6.1670941e-10 -80.831131 73.417891 -752.913 893.07344 4.7934648e-11 9.4678144e-09 6.0864487e-10 Loop time of 0.153629 on 1 procs for 76 steps with 48 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -80.8143846160927 -80.8311310892415 -80.8311310892415 Force two-norm initial, final = 183.68364 8.0726728 Force max component initial, final = 151.51089 6.8376582 Final line search alpha, max atom move = 7.1410597e-09 4.8828125e-08 Iterations, force evaluations = 76 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050531 | 0.050531 | 0.050531 | 0.0 | 32.89 Bond | 0.0004495 | 0.0004495 | 0.0004495 | 0.0 | 0.29 Kspace | 0.033696 | 0.033696 | 0.033696 | 0.0 | 21.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015746 | 0.0015746 | 0.0015746 | 0.0 | 1.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0436e-05 | 4.0436e-05 | 4.0436e-05 | 0.0 | 0.03 Other | | 0.06734 | | | 43.83 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21248 ave 21248 max 21248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21248 Ave neighs/atom = 442.66667 Ave special neighs/atom = 3.3333333 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) = 0.29540971 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019067828 estimated relative force accuracy = 5.7422197e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 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) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 376 0.23009235 -3.5051696 74.128059 -762.89616 477.99454 6.7818422e-11 9.7094266e-09 6.6356626e-10 -80.831131 73.158707 -752.91997 471.74393 6.6931579e-11 9.582459e-09 6.5488898e-10 466 0.0014460859 -3.5054578 4586.1828 -3972.0819 6409.2028 -1.4195943e-11 -3.4084389e-10 -1.2941042e-10 -80.837778 4526.2105 -3920.14 6325.3913 -1.4010306e-11 -3.3638677e-10 -1.2771815e-10 Loop time of 0.0744722 on 1 procs for 90 steps with 48 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -80.8311311539175 -80.8377695413771 -80.8377780423708 Force two-norm initial, final = 24.831359 0.21228672 Force max component initial, final = 5.3060556 0.033347533 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 90 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043167 | 0.043167 | 0.043167 | 0.0 | 57.96 Bond | 0.00034029 | 0.00034029 | 0.00034029 | 0.0 | 0.46 Kspace | 0.029084 | 0.029084 | 0.029084 | 0.0 | 39.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015486 | 0.0015486 | 0.0015486 | 0.0 | 2.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003317 | | | 0.45 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21344 ave 21344 max 21344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21344 Ave neighs/atom = 444.66667 Ave special neighs/atom = 3.3333333 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 -3.5956621827782497824 variable xhi_orig string $(xhi) variable xhi_orig string 3.5956621827782497824 variable ylo_orig string $(ylo) variable ylo_orig string -3.4874207342924625763 variable yhi_orig string $(yhi) variable yhi_orig string 3.4874207342924625763 variable zlo_orig string $(zlo) variable zlo_orig string -6.1630430020270479119 variable zhi_orig string $(zhi) variable zhi_orig string 6.1630430020270479119 variable xy_orig string $(xy) variable xy_orig string 2.6877894012275838734e-16 variable xz_orig string $(xz) variable xz_orig string 1.8731539758355676155e-14 variable yz_orig string $(yz) variable yz_orig string -4.3967040964725628896e-17 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 -3.5776838718643584336 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5776838718643584336 3.5776838718643584336 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5776838718643584336 3.5776838718643584336 y final -3.4699836306210003478 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5776838718643584336 3.5776838718643584336 y final -3.4699836306210003478 3.4699836306210003478 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5776838718643584336 3.5776838718643584336 y final -3.4699836306210003478 3.4699836306210003478 z final -6.1322277870169124014 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5776838718643584336 3.5776838718643584336 y final -3.4699836306210003478 3.4699836306210003478 z final -6.1322277870169124014 6.1322277870169124014 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5776838718643584336 3.5776838718643584336 y final -3.4699836306210003478 3.4699836306210003478 z final -6.1322277870169124014 6.1322277870169124014 xy final 2.6743504542214458357e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5776838718643584336 3.5776838718643584336 y final -3.4699836306210003478 3.4699836306210003478 z final -6.1322277870169124014 6.1322277870169124014 xy final 2.6743504542214458357e-16 xz final 1.8637882059563898232e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5776838718643584336 3.5776838718643584336 y final -3.4699836306210003478 3.4699836306210003478 z final -6.1322277870169124014 6.1322277870169124014 xy final 2.6743504542214458357e-16 xz final 1.8637882059563898232e-14 yz final -4.3747205759902000135e-17 remap Changing box ... triclinic box = (-3.5776839 -3.4874207 -6.163043) to (3.5776839 3.4874207 6.163043) with tilt (2.6877894e-16 1.873154e-14 -4.3967041e-17) triclinic box = (-3.5776839 -3.4699836 -6.163043) to (3.5776839 3.4699836 6.163043) with tilt (2.6877894e-16 1.873154e-14 -4.3967041e-17) triclinic box = (-3.5776839 -3.4699836 -6.1322278) to (3.5776839 3.4699836 6.1322278) with tilt (2.6877894e-16 1.873154e-14 -4.3967041e-17) triclinic box = (-3.5776839 -3.4699836 -6.1322278) to (3.5776839 3.4699836 6.1322278) with tilt (2.6743505e-16 1.873154e-14 -4.3967041e-17) triclinic box = (-3.5776839 -3.4699836 -6.1322278) to (3.5776839 3.4699836 6.1322278) with tilt (2.6743505e-16 1.8637882e-14 -4.3967041e-17) triclinic box = (-3.5776839 -3.4699836 -6.1322278) to (3.5776839 3.4699836 6.1322278) with tilt (2.6743505e-16 1.8637882e-14 -4.3747206e-17) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29564938 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.000188174 estimated relative force accuracy = 5.6668041e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.14080356 -3.5041149 22775.026 13318.096 27073.687 -2.3461108e-11 3.5046943e-10 -2.8093404e-10 -80.80681 22477.203 13143.938 26719.651 -2.3154313e-11 3.4588644e-10 -2.7726034e-10 Loop time of 9.82e-07 on 1 procs for 0 steps with 48 atoms 101.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.82e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21552 ave 21552 max 21552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21552 Ave neighs/atom = 449 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 20780.264234258094802 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 -3.5785827874100530899 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5785827874100530899 3.5785827874100530899 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5785827874100530899 3.5785827874100530899 y final -3.4708554858045732594 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5785827874100530899 3.5785827874100530899 y final -3.4708554858045732594 3.4708554858045732594 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5785827874100530899 3.5785827874100530899 y final -3.4708554858045732594 3.4708554858045732594 z final -6.1337685477674188661 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5785827874100530899 3.5785827874100530899 y final -3.4708554858045732594 3.4708554858045732594 z final -6.1337685477674188661 6.1337685477674188661 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5785827874100530899 3.5785827874100530899 y final -3.4708554858045732594 3.4708554858045732594 z final -6.1337685477674188661 6.1337685477674188661 xy final 2.6750224015717525896e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5785827874100530899 3.5785827874100530899 y final -3.4708554858045732594 3.4708554858045732594 z final -6.1337685477674188661 6.1337685477674188661 xy final 2.6750224015717525896e-16 xz final 1.8642564944503485866e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5785827874100530899 3.5785827874100530899 y final -3.4708554858045732594 3.4708554858045732594 z final -6.1337685477674188661 6.1337685477674188661 xy final 2.6750224015717525896e-16 xz final 1.8642564944503485866e-14 yz final -4.375819752014318034e-17 remap Changing box ... triclinic box = (-3.5785828 -3.4699836 -6.1322278) to (3.5785828 3.4699836 6.1322278) with tilt (2.6743505e-16 1.8637882e-14 -4.3747206e-17) triclinic box = (-3.5785828 -3.4708555 -6.1322278) to (3.5785828 3.4708555 6.1322278) with tilt (2.6743505e-16 1.8637882e-14 -4.3747206e-17) triclinic box = (-3.5785828 -3.4708555 -6.1337685) to (3.5785828 3.4708555 6.1337685) with tilt (2.6743505e-16 1.8637882e-14 -4.3747206e-17) triclinic box = (-3.5785828 -3.4708555 -6.1337685) to (3.5785828 3.4708555 6.1337685) with tilt (2.6750224e-16 1.8637882e-14 -4.3747206e-17) triclinic box = (-3.5785828 -3.4708555 -6.1337685) to (3.5785828 3.4708555 6.1337685) with tilt (2.6750224e-16 1.8642565e-14 -4.3747206e-17) triclinic box = (-3.5785828 -3.4708555 -6.1337685) to (3.5785828 3.4708555 6.1337685) with tilt (2.6750224e-16 1.8642565e-14 -4.3758198e-17) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29563739 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018829844 estimated relative force accuracy = 5.6705517e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.13386717 -3.5042376 21839.101 12428.752 26007.838 -4.6484948e-11 6.0820448e-10 -2.6414267e-10 -80.809639 21553.517 12266.224 25667.741 -4.5877077e-11 6.0025115e-10 -2.6068855e-10 Loop time of 8.32e-07 on 1 procs for 0 steps with 48 atoms 240.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.32e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21552 ave 21552 max 21552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21552 Ave neighs/atom = 449 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 19829.160770890393906 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 -3.5794817029557477461 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5794817029557477461 3.5794817029557477461 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5794817029557477461 3.5794817029557477461 y final -3.4717273409881466151 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5794817029557477461 3.5794817029557477461 y final -3.4717273409881466151 3.4717273409881466151 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5794817029557477461 3.5794817029557477461 y final -3.4717273409881466151 3.4717273409881466151 z final -6.1353093085179262189 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5794817029557477461 3.5794817029557477461 y final -3.4717273409881466151 3.4717273409881466151 z final -6.1353093085179262189 6.1353093085179262189 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5794817029557477461 3.5794817029557477461 y final -3.4717273409881466151 3.4717273409881466151 z final -6.1353093085179262189 6.1353093085179262189 xy final 2.6756943489220598366e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5794817029557477461 3.5794817029557477461 y final -3.4717273409881466151 3.4717273409881466151 z final -6.1353093085179262189 6.1353093085179262189 xy final 2.6756943489220598366e-16 xz final 1.8647247829443076656e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5794817029557477461 3.5794817029557477461 y final -3.4717273409881466151 3.4717273409881466151 z final -6.1353093085179262189 6.1353093085179262189 xy final 2.6756943489220598366e-16 xz final 1.8647247829443076656e-14 yz final -4.3769189280384366709e-17 remap Changing box ... triclinic box = (-3.5794817 -3.4708555 -6.1337685) to (3.5794817 3.4708555 6.1337685) with tilt (2.6750224e-16 1.8642565e-14 -4.3758198e-17) triclinic box = (-3.5794817 -3.4717273 -6.1337685) to (3.5794817 3.4717273 6.1337685) with tilt (2.6750224e-16 1.8642565e-14 -4.3758198e-17) triclinic box = (-3.5794817 -3.4717273 -6.1353093) to (3.5794817 3.4717273 6.1353093) with tilt (2.6750224e-16 1.8642565e-14 -4.3758198e-17) triclinic box = (-3.5794817 -3.4717273 -6.1353093) to (3.5794817 3.4717273 6.1353093) with tilt (2.6756943e-16 1.8642565e-14 -4.3758198e-17) triclinic box = (-3.5794817 -3.4717273 -6.1353093) to (3.5794817 3.4717273 6.1353093) with tilt (2.6756943e-16 1.8647248e-14 -4.3758198e-17) triclinic box = (-3.5794817 -3.4717273 -6.1353093) to (3.5794817 3.4717273 6.1353093) with tilt (2.6756943e-16 1.8647248e-14 -4.3769189e-17) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29562541 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018842297 estimated relative force accuracy = 5.6743017e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.12691951 -3.5043537 20905.803 11542.123 24945.455 -8.6104756e-11 1.0207456e-09 -4.5415524e-10 -80.812317 20632.423 11391.19 24619.25 -8.4978787e-11 1.0073975e-09 -4.4821637e-10 Loop time of 7.71e-07 on 1 procs for 0 steps with 48 atoms 259.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.71e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21552 ave 21552 max 21552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21552 Ave neighs/atom = 449 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 18880.954075001762249 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 -3.5803806185014424024 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5803806185014424024 3.5803806185014424024 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5803806185014424024 3.5803806185014424024 y final -3.4725991961717195267 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5803806185014424024 3.5803806185014424024 y final -3.4725991961717195267 3.4725991961717195267 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5803806185014424024 3.5803806185014424024 y final -3.4725991961717195267 3.4725991961717195267 z final -6.1368500692684326836 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5803806185014424024 3.5803806185014424024 y final -3.4725991961717195267 3.4725991961717195267 z final -6.1368500692684326836 6.1368500692684326836 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5803806185014424024 3.5803806185014424024 y final -3.4725991961717195267 3.4725991961717195267 z final -6.1368500692684326836 6.1368500692684326836 xy final 2.6763662962723665906e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5803806185014424024 3.5803806185014424024 y final -3.4725991961717195267 3.4725991961717195267 z final -6.1368500692684326836 6.1368500692684326836 xy final 2.6763662962723665906e-16 xz final 1.865193071438266429e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5803806185014424024 3.5803806185014424024 y final -3.4725991961717195267 3.4725991961717195267 z final -6.1368500692684326836 6.1368500692684326836 xy final 2.6763662962723665906e-16 xz final 1.865193071438266429e-14 yz final -4.3780181040625546914e-17 remap Changing box ... triclinic box = (-3.5803806 -3.4717273 -6.1353093) to (3.5803806 3.4717273 6.1353093) with tilt (2.6756943e-16 1.8647248e-14 -4.3769189e-17) triclinic box = (-3.5803806 -3.4725992 -6.1353093) to (3.5803806 3.4725992 6.1353093) with tilt (2.6756943e-16 1.8647248e-14 -4.3769189e-17) triclinic box = (-3.5803806 -3.4725992 -6.1368501) to (3.5803806 3.4725992 6.1368501) with tilt (2.6756943e-16 1.8647248e-14 -4.3769189e-17) triclinic box = (-3.5803806 -3.4725992 -6.1368501) to (3.5803806 3.4725992 6.1368501) with tilt (2.6763663e-16 1.8647248e-14 -4.3769189e-17) triclinic box = (-3.5803806 -3.4725992 -6.1368501) to (3.5803806 3.4725992 6.1368501) with tilt (2.6763663e-16 1.8651931e-14 -4.3769189e-17) triclinic box = (-3.5803806 -3.4725992 -6.1368501) to (3.5803806 3.4725992 6.1368501) with tilt (2.6763663e-16 1.8651931e-14 -4.3780181e-17) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29561342 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018854757 estimated relative force accuracy = 5.6780541e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.11996158 -3.504466 19975.311 10658.026 23886.504 -1.0302642e-10 1.4447204e-09 -2.4770393e-10 -80.814906 19714.099 10518.654 23574.147 -1.0167917e-10 1.4258281e-09 -2.4446477e-10 Loop time of 7.51e-07 on 1 procs for 0 steps with 48 atoms 266.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.51e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21552 ave 21552 max 21552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21552 Ave neighs/atom = 449 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 17935.633363369910512 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 -3.5812795340471366146 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5812795340471366146 3.5812795340471366146 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5812795340471366146 3.5812795340471366146 y final -3.4734710513552928823 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5812795340471366146 3.5812795340471366146 y final -3.4734710513552928823 3.4734710513552928823 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5812795340471366146 3.5812795340471366146 y final -3.4734710513552928823 3.4734710513552928823 z final -6.1383908300189400364 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5812795340471366146 3.5812795340471366146 y final -3.4734710513552928823 3.4734710513552928823 z final -6.1383908300189400364 6.1383908300189400364 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5812795340471366146 3.5812795340471366146 y final -3.4734710513552928823 3.4734710513552928823 z final -6.1383908300189400364 6.1383908300189400364 xy final 2.6770382436226733446e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5812795340471366146 3.5812795340471366146 y final -3.4734710513552928823 3.4734710513552928823 z final -6.1383908300189400364 6.1383908300189400364 xy final 2.6770382436226733446e-16 xz final 1.8656613599322251924e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5812795340471366146 3.5812795340471366146 y final -3.4734710513552928823 3.4734710513552928823 z final -6.1383908300189400364 6.1383908300189400364 xy final 2.6770382436226733446e-16 xz final 1.8656613599322251924e-14 yz final -4.379117280086672712e-17 remap Changing box ... triclinic box = (-3.5812795 -3.4725992 -6.1368501) to (3.5812795 3.4725992 6.1368501) with tilt (2.6763663e-16 1.8651931e-14 -4.3780181e-17) triclinic box = (-3.5812795 -3.4734711 -6.1368501) to (3.5812795 3.4734711 6.1368501) with tilt (2.6763663e-16 1.8651931e-14 -4.3780181e-17) triclinic box = (-3.5812795 -3.4734711 -6.1383908) to (3.5812795 3.4734711 6.1383908) with tilt (2.6763663e-16 1.8651931e-14 -4.3780181e-17) triclinic box = (-3.5812795 -3.4734711 -6.1383908) to (3.5812795 3.4734711 6.1383908) with tilt (2.6770382e-16 1.8651931e-14 -4.3780181e-17) triclinic box = (-3.5812795 -3.4734711 -6.1383908) to (3.5812795 3.4734711 6.1383908) with tilt (2.6770382e-16 1.8656614e-14 -4.3780181e-17) triclinic box = (-3.5812795 -3.4734711 -6.1383908) to (3.5812795 3.4734711 6.1383908) with tilt (2.6770382e-16 1.8656614e-14 -4.3791173e-17) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29560143 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018867226 estimated relative force accuracy = 5.681809e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.11299803 -3.5045674 19048.063 9778.4614 22832.774 -6.1972017e-11 1.5213673e-09 -2.5679131e-10 -80.817245 18798.976 9650.5911 22534.196 -6.1161626e-11 1.5014728e-09 -2.5343332e-10 Loop time of 7.61e-07 on 1 procs for 0 steps with 48 atoms 131.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.61e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21520 ave 21520 max 21520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21520 Ave neighs/atom = 448.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 16994.58777807572551 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 -3.5821784495928312708 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5821784495928312708 3.5821784495928312708 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5821784495928312708 3.5821784495928312708 y final -3.4743429065388657939 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5821784495928312708 3.5821784495928312708 y final -3.4743429065388657939 3.4743429065388657939 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5821784495928312708 3.5821784495928312708 y final -3.4743429065388657939 3.4743429065388657939 z final -6.1399315907694465011 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5821784495928312708 3.5821784495928312708 y final -3.4743429065388657939 3.4743429065388657939 z final -6.1399315907694465011 6.1399315907694465011 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5821784495928312708 3.5821784495928312708 y final -3.4743429065388657939 3.4743429065388657939 z final -6.1399315907694465011 6.1399315907694465011 xy final 2.6777101909729805916e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5821784495928312708 3.5821784495928312708 y final -3.4743429065388657939 3.4743429065388657939 z final -6.1399315907694465011 6.1399315907694465011 xy final 2.6777101909729805916e-16 xz final 1.8661296484261842713e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5821784495928312708 3.5821784495928312708 y final -3.4743429065388657939 3.4743429065388657939 z final -6.1399315907694465011 6.1399315907694465011 xy final 2.6777101909729805916e-16 xz final 1.8661296484261842713e-14 yz final -4.3802164561107907325e-17 remap Changing box ... triclinic box = (-3.5821784 -3.4734711 -6.1383908) to (3.5821784 3.4734711 6.1383908) with tilt (2.6770382e-16 1.8656614e-14 -4.3791173e-17) triclinic box = (-3.5821784 -3.4743429 -6.1383908) to (3.5821784 3.4743429 6.1383908) with tilt (2.6770382e-16 1.8656614e-14 -4.3791173e-17) triclinic box = (-3.5821784 -3.4743429 -6.1399316) to (3.5821784 3.4743429 6.1399316) with tilt (2.6770382e-16 1.8656614e-14 -4.3791173e-17) triclinic box = (-3.5821784 -3.4743429 -6.1399316) to (3.5821784 3.4743429 6.1399316) with tilt (2.6777102e-16 1.8656614e-14 -4.3791173e-17) triclinic box = (-3.5821784 -3.4743429 -6.1399316) to (3.5821784 3.4743429 6.1399316) with tilt (2.6777102e-16 1.8661296e-14 -4.3791173e-17) triclinic box = (-3.5821784 -3.4743429 -6.1399316) to (3.5821784 3.4743429 6.1399316) with tilt (2.6777102e-16 1.8661296e-14 -4.3802165e-17) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29558945 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018879703 estimated relative force accuracy = 5.6855663e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.10601726 -3.5046671 18123.171 8899.5805 21780.558 7.956448e-11 1.2258365e-09 -2.8552018e-10 -80.819544 17886.179 8783.203 21495.739 7.8524037e-11 1.2098066e-09 -2.817865e-10 Loop time of 8.22e-07 on 1 procs for 0 steps with 48 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.22e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21520 ave 21520 max 21520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21520 Ave neighs/atom = 448.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 16055.040612501190481 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 -3.5830773651385259271 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5830773651385259271 3.5830773651385259271 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5830773651385259271 3.5830773651385259271 y final -3.4752147617224391496 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5830773651385259271 3.5830773651385259271 y final -3.4752147617224391496 3.4752147617224391496 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5830773651385259271 3.5830773651385259271 y final -3.4752147617224391496 3.4752147617224391496 z final -6.1414723515199538539 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5830773651385259271 3.5830773651385259271 y final -3.4752147617224391496 3.4752147617224391496 z final -6.1414723515199538539 6.1414723515199538539 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5830773651385259271 3.5830773651385259271 y final -3.4752147617224391496 3.4752147617224391496 z final -6.1414723515199538539 6.1414723515199538539 xy final 2.6783821383232873456e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5830773651385259271 3.5830773651385259271 y final -3.4752147617224391496 3.4752147617224391496 z final -6.1414723515199538539 6.1414723515199538539 xy final 2.6783821383232873456e-16 xz final 1.8665979369201433502e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5830773651385259271 3.5830773651385259271 y final -3.4752147617224391496 3.4752147617224391496 z final -6.1414723515199538539 6.1414723515199538539 xy final 2.6783821383232873456e-16 xz final 1.8665979369201433502e-14 yz final -4.3813156321349093694e-17 remap Changing box ... triclinic box = (-3.5830774 -3.4743429 -6.1399316) to (3.5830774 3.4743429 6.1399316) with tilt (2.6777102e-16 1.8661296e-14 -4.3802165e-17) triclinic box = (-3.5830774 -3.4752148 -6.1399316) to (3.5830774 3.4752148 6.1399316) with tilt (2.6777102e-16 1.8661296e-14 -4.3802165e-17) triclinic box = (-3.5830774 -3.4752148 -6.1414724) to (3.5830774 3.4752148 6.1414724) with tilt (2.6777102e-16 1.8661296e-14 -4.3802165e-17) triclinic box = (-3.5830774 -3.4752148 -6.1414724) to (3.5830774 3.4752148 6.1414724) with tilt (2.6783821e-16 1.8661296e-14 -4.3802165e-17) triclinic box = (-3.5830774 -3.4752148 -6.1414724) to (3.5830774 3.4752148 6.1414724) with tilt (2.6783821e-16 1.8665979e-14 -4.3802165e-17) triclinic box = (-3.5830774 -3.4752148 -6.1414724) to (3.5830774 3.4752148 6.1414724) with tilt (2.6783821e-16 1.8665979e-14 -4.3813156e-17) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29557746 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018892187 estimated relative force accuracy = 5.6893261e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.099025969 -3.5047619 17201.059 8023.235 20731.819 8.4148147e-11 1.5379127e-09 -3.6670198e-10 -80.82173 16976.125 7918.3173 20460.714 8.3047764e-11 1.5178019e-09 -3.6190672e-10 Loop time of 7.22e-07 on 1 procs for 0 steps with 48 atoms 138.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.22e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21520 ave 21520 max 21520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21520 Ave neighs/atom = 448.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 15118.385573343035503 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 -3.5839762806842205833 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5839762806842205833 3.5839762806842205833 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5839762806842205833 3.5839762806842205833 y final -3.4760866169060120612 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5839762806842205833 3.5839762806842205833 y final -3.4760866169060120612 3.4760866169060120612 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5839762806842205833 3.5839762806842205833 y final -3.4760866169060120612 3.4760866169060120612 z final -6.1430131122704603186 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5839762806842205833 3.5839762806842205833 y final -3.4760866169060120612 3.4760866169060120612 z final -6.1430131122704603186 6.1430131122704603186 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5839762806842205833 3.5839762806842205833 y final -3.4760866169060120612 3.4760866169060120612 z final -6.1430131122704603186 6.1430131122704603186 xy final 2.6790540856735940995e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5839762806842205833 3.5839762806842205833 y final -3.4760866169060120612 3.4760866169060120612 z final -6.1430131122704603186 6.1430131122704603186 xy final 2.6790540856735940995e-16 xz final 1.8670662254141021136e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5839762806842205833 3.5839762806842205833 y final -3.4760866169060120612 3.4760866169060120612 z final -6.1430131122704603186 6.1430131122704603186 xy final 2.6790540856735940995e-16 xz final 1.8670662254141021136e-14 yz final -4.3824148081590273899e-17 remap Changing box ... triclinic box = (-3.5839763 -3.4752148 -6.1414724) to (3.5839763 3.4752148 6.1414724) with tilt (2.6783821e-16 1.8665979e-14 -4.3813156e-17) triclinic box = (-3.5839763 -3.4760866 -6.1414724) to (3.5839763 3.4760866 6.1414724) with tilt (2.6783821e-16 1.8665979e-14 -4.3813156e-17) triclinic box = (-3.5839763 -3.4760866 -6.1430131) to (3.5839763 3.4760866 6.1430131) with tilt (2.6783821e-16 1.8665979e-14 -4.3813156e-17) triclinic box = (-3.5839763 -3.4760866 -6.1430131) to (3.5839763 3.4760866 6.1430131) with tilt (2.6790541e-16 1.8665979e-14 -4.3813156e-17) triclinic box = (-3.5839763 -3.4760866 -6.1430131) to (3.5839763 3.4760866 6.1430131) with tilt (2.6790541e-16 1.8670662e-14 -4.3813156e-17) triclinic box = (-3.5839763 -3.4760866 -6.1430131) to (3.5839763 3.4760866 6.1430131) with tilt (2.6790541e-16 1.8670662e-14 -4.3824148e-17) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29556548 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0001890468 estimated relative force accuracy = 5.6930883e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.092024129 -3.5048387 16287.284 7150.3913 19688.921 5.5503835e-11 2.30077e-09 -2.6897521e-10 -80.823502 16074.299 7056.8875 19431.454 5.4778026e-11 2.2706834e-09 -2.654579e-10 Loop time of 7.21e-07 on 1 procs for 0 steps with 48 atoms 277.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21520 ave 21520 max 21520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21520 Ave neighs/atom = 448.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 14187.546864745054336 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 -3.5848751962299152396 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5848751962299152396 3.5848751962299152396 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5848751962299152396 3.5848751962299152396 y final -3.4769584720895849728 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5848751962299152396 3.5848751962299152396 y final -3.4769584720895849728 3.4769584720895849728 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5848751962299152396 3.5848751962299152396 y final -3.4769584720895849728 3.4769584720895849728 z final -6.1445538730209667833 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5848751962299152396 3.5848751962299152396 y final -3.4769584720895849728 3.4769584720895849728 z final -6.1445538730209667833 6.1445538730209667833 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5848751962299152396 3.5848751962299152396 y final -3.4769584720895849728 3.4769584720895849728 z final -6.1445538730209667833 6.1445538730209667833 xy final 2.6797260330239013466e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5848751962299152396 3.5848751962299152396 y final -3.4769584720895849728 3.4769584720895849728 z final -6.1445538730209667833 6.1445538730209667833 xy final 2.6797260330239013466e-16 xz final 1.867534513908060877e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5848751962299152396 3.5848751962299152396 y final -3.4769584720895849728 3.4769584720895849728 z final -6.1445538730209667833 6.1445538730209667833 xy final 2.6797260330239013466e-16 xz final 1.867534513908060877e-14 yz final -4.3835139841831454104e-17 remap Changing box ... triclinic box = (-3.5848752 -3.4760866 -6.1430131) to (3.5848752 3.4760866 6.1430131) with tilt (2.6790541e-16 1.8670662e-14 -4.3824148e-17) triclinic box = (-3.5848752 -3.4769585 -6.1430131) to (3.5848752 3.4769585 6.1430131) with tilt (2.6790541e-16 1.8670662e-14 -4.3824148e-17) triclinic box = (-3.5848752 -3.4769585 -6.1445539) to (3.5848752 3.4769585 6.1445539) with tilt (2.6790541e-16 1.8670662e-14 -4.3824148e-17) triclinic box = (-3.5848752 -3.4769585 -6.1445539) to (3.5848752 3.4769585 6.1445539) with tilt (2.679726e-16 1.8670662e-14 -4.3824148e-17) triclinic box = (-3.5848752 -3.4769585 -6.1445539) to (3.5848752 3.4769585 6.1445539) with tilt (2.679726e-16 1.8675345e-14 -4.3824148e-17) triclinic box = (-3.5848752 -3.4769585 -6.1445539) to (3.5848752 3.4769585 6.1445539) with tilt (2.679726e-16 1.8675345e-14 -4.383514e-17) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29555349 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018917181 estimated relative force accuracy = 5.696853e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.085011358 -3.5049232 15370.656 6279.0622 18646.624 7.2668691e-11 2.8650045e-09 -3.717862e-10 -80.825449 15169.658 6196.9526 18402.787 7.1718422e-11 2.8275396e-09 -3.6692445e-10 Loop time of 7.71e-07 on 1 procs for 0 steps with 48 atoms 129.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.71e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21520 ave 21520 max 21520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21520 Ave neighs/atom = 448.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 13256.466092081716852 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 -3.5857741117756094518 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5857741117756094518 3.5857741117756094518 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5857741117756094518 3.5857741117756094518 y final -3.4778303272731583284 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5857741117756094518 3.5857741117756094518 y final -3.4778303272731583284 3.4778303272731583284 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5857741117756094518 3.5857741117756094518 y final -3.4778303272731583284 3.4778303272731583284 z final -6.1460946337714732479 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5857741117756094518 3.5857741117756094518 y final -3.4778303272731583284 3.4778303272731583284 z final -6.1460946337714732479 6.1460946337714732479 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5857741117756094518 3.5857741117756094518 y final -3.4778303272731583284 3.4778303272731583284 z final -6.1460946337714732479 6.1460946337714732479 xy final 2.6803979803742081005e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5857741117756094518 3.5857741117756094518 y final -3.4778303272731583284 3.4778303272731583284 z final -6.1460946337714732479 6.1460946337714732479 xy final 2.6803979803742081005e-16 xz final 1.8680028024020196404e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5857741117756094518 3.5857741117756094518 y final -3.4778303272731583284 3.4778303272731583284 z final -6.1460946337714732479 6.1460946337714732479 xy final 2.6803979803742081005e-16 xz final 1.8680028024020196404e-14 yz final -4.384613160207263431e-17 remap Changing box ... triclinic box = (-3.5857741 -3.4769585 -6.1445539) to (3.5857741 3.4769585 6.1445539) with tilt (2.679726e-16 1.8675345e-14 -4.383514e-17) triclinic box = (-3.5857741 -3.4778303 -6.1445539) to (3.5857741 3.4778303 6.1445539) with tilt (2.679726e-16 1.8675345e-14 -4.383514e-17) triclinic box = (-3.5857741 -3.4778303 -6.1460946) to (3.5857741 3.4778303 6.1460946) with tilt (2.679726e-16 1.8675345e-14 -4.383514e-17) triclinic box = (-3.5857741 -3.4778303 -6.1460946) to (3.5857741 3.4778303 6.1460946) with tilt (2.680398e-16 1.8675345e-14 -4.383514e-17) triclinic box = (-3.5857741 -3.4778303 -6.1460946) to (3.5857741 3.4778303 6.1460946) with tilt (2.680398e-16 1.8680028e-14 -4.383514e-17) triclinic box = (-3.5857741 -3.4778303 -6.1460946) to (3.5857741 3.4778303 6.1460946) with tilt (2.680398e-16 1.8680028e-14 -4.3846132e-17) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29554151 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018929691 estimated relative force accuracy = 5.7006201e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.077987518 -3.5049996 14456.792 5410.5034 17608.058 2.4980273e-11 3.4641389e-09 -3.2718561e-10 -80.827212 14267.744 5339.7517 17377.802 2.4653613e-11 3.4188392e-09 -3.2290709e-10 Loop time of 7.51e-07 on 1 procs for 0 steps with 48 atoms 133.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.51e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21520 ave 21520 max 21520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21520 Ave neighs/atom = 448.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 12328.432621737176305 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 -3.5866730273213045521 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5866730273213045521 3.5866730273213045521 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5866730273213045521 3.5866730273213045521 y final -3.4787021824567316841 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5866730273213045521 3.5866730273213045521 y final -3.4787021824567316841 3.4787021824567316841 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5866730273213045521 3.5866730273213045521 y final -3.4787021824567316841 3.4787021824567316841 z final -6.1476353945219806008 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5866730273213045521 3.5866730273213045521 y final -3.4787021824567316841 3.4787021824567316841 z final -6.1476353945219806008 6.1476353945219806008 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5866730273213045521 3.5866730273213045521 y final -3.4787021824567316841 3.4787021824567316841 z final -6.1476353945219806008 6.1476353945219806008 xy final 2.6810699277245148545e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5866730273213045521 3.5866730273213045521 y final -3.4787021824567316841 3.4787021824567316841 z final -6.1476353945219806008 6.1476353945219806008 xy final 2.6810699277245148545e-16 xz final 1.8684710908959787194e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5866730273213045521 3.5866730273213045521 y final -3.4787021824567316841 3.4787021824567316841 z final -6.1476353945219806008 6.1476353945219806008 xy final 2.6810699277245148545e-16 xz final 1.8684710908959787194e-14 yz final -4.3857123362313814515e-17 remap Changing box ... triclinic box = (-3.586673 -3.4778303 -6.1460946) to (3.586673 3.4778303 6.1460946) with tilt (2.680398e-16 1.8680028e-14 -4.3846132e-17) triclinic box = (-3.586673 -3.4787022 -6.1460946) to (3.586673 3.4787022 6.1460946) with tilt (2.680398e-16 1.8680028e-14 -4.3846132e-17) triclinic box = (-3.586673 -3.4787022 -6.1476354) to (3.586673 3.4787022 6.1476354) with tilt (2.680398e-16 1.8680028e-14 -4.3846132e-17) triclinic box = (-3.586673 -3.4787022 -6.1476354) to (3.586673 3.4787022 6.1476354) with tilt (2.6810699e-16 1.8680028e-14 -4.3846132e-17) triclinic box = (-3.586673 -3.4787022 -6.1476354) to (3.586673 3.4787022 6.1476354) with tilt (2.6810699e-16 1.8684711e-14 -4.3846132e-17) triclinic box = (-3.586673 -3.4787022 -6.1476354) to (3.586673 3.4787022 6.1476354) with tilt (2.6810699e-16 1.8684711e-14 -4.3857123e-17) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29552953 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018942208 estimated relative force accuracy = 5.7043897e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.070952784 -3.505072 13545.603 4544.5042 16572.577 8.5567051e-11 3.692283e-09 -2.5189392e-10 -80.82888 13368.471 4485.077 16355.862 8.4448113e-11 3.644e-09 -2.4859997e-10 Loop time of 7.62e-07 on 1 procs for 0 steps with 48 atoms 262.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.62e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21520 ave 21520 max 21520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21520 Ave neighs/atom = 448.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11403.136629056871243 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 -3.5875719428669987643 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5875719428669987643 3.5875719428669987643 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5875719428669987643 3.5875719428669987643 y final -3.4795740376403045957 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5875719428669987643 3.5875719428669987643 y final -3.4795740376403045957 3.4795740376403045957 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5875719428669987643 3.5875719428669987643 y final -3.4795740376403045957 3.4795740376403045957 z final -6.1491761552724870654 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5875719428669987643 3.5875719428669987643 y final -3.4795740376403045957 3.4795740376403045957 z final -6.1491761552724870654 6.1491761552724870654 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5875719428669987643 3.5875719428669987643 y final -3.4795740376403045957 3.4795740376403045957 z final -6.1491761552724870654 6.1491761552724870654 xy final 2.6817418750748221015e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5875719428669987643 3.5875719428669987643 y final -3.4795740376403045957 3.4795740376403045957 z final -6.1491761552724870654 6.1491761552724870654 xy final 2.6817418750748221015e-16 xz final 1.8689393793899374828e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5875719428669987643 3.5875719428669987643 y final -3.4795740376403045957 3.4795740376403045957 z final -6.1491761552724870654 6.1491761552724870654 xy final 2.6817418750748221015e-16 xz final 1.8689393793899374828e-14 yz final -4.3868115122554994721e-17 remap Changing box ... triclinic box = (-3.5875719 -3.4787022 -6.1476354) to (3.5875719 3.4787022 6.1476354) with tilt (2.6810699e-16 1.8684711e-14 -4.3857123e-17) triclinic box = (-3.5875719 -3.479574 -6.1476354) to (3.5875719 3.479574 6.1476354) with tilt (2.6810699e-16 1.8684711e-14 -4.3857123e-17) triclinic box = (-3.5875719 -3.479574 -6.1491762) to (3.5875719 3.479574 6.1491762) with tilt (2.6810699e-16 1.8684711e-14 -4.3857123e-17) triclinic box = (-3.5875719 -3.479574 -6.1491762) to (3.5875719 3.479574 6.1491762) with tilt (2.6817419e-16 1.8684711e-14 -4.3857123e-17) triclinic box = (-3.5875719 -3.479574 -6.1491762) to (3.5875719 3.479574 6.1491762) with tilt (2.6817419e-16 1.8689394e-14 -4.3857123e-17) triclinic box = (-3.5875719 -3.479574 -6.1491762) to (3.5875719 3.479574 6.1491762) with tilt (2.6817419e-16 1.8689394e-14 -4.3868115e-17) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29551754 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018954733 estimated relative force accuracy = 5.7081617e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.063908799 -3.5051392 12637.261 3680.8056 15540.394 1.0220364e-10 4.1519162e-09 -2.912246e-10 -80.830431 12472.007 3632.6727 15337.176 1.0086715e-10 4.0976227e-09 -2.8741633e-10 Loop time of 7.02e-07 on 1 procs for 0 steps with 48 atoms 142.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.02e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21520 ave 21520 max 21520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21520 Ave neighs/atom = 448.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10480.618696704512331 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 -3.5884708584126934205 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5884708584126934205 3.5884708584126934205 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5884708584126934205 3.5884708584126934205 y final -3.4804458928238775073 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5884708584126934205 3.5884708584126934205 y final -3.4804458928238775073 3.4804458928238775073 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5884708584126934205 3.5884708584126934205 y final -3.4804458928238775073 3.4804458928238775073 z final -6.1507169160229935301 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5884708584126934205 3.5884708584126934205 y final -3.4804458928238775073 3.4804458928238775073 z final -6.1507169160229935301 6.1507169160229935301 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5884708584126934205 3.5884708584126934205 y final -3.4804458928238775073 3.4804458928238775073 z final -6.1507169160229935301 6.1507169160229935301 xy final 2.6824138224251288555e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5884708584126934205 3.5884708584126934205 y final -3.4804458928238775073 3.4804458928238775073 z final -6.1507169160229935301 6.1507169160229935301 xy final 2.6824138224251288555e-16 xz final 1.8694076678838965617e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5884708584126934205 3.5884708584126934205 y final -3.4804458928238775073 3.4804458928238775073 z final -6.1507169160229935301 6.1507169160229935301 xy final 2.6824138224251288555e-16 xz final 1.8694076678838965617e-14 yz final -4.3879106882796174926e-17 remap Changing box ... triclinic box = (-3.5884709 -3.479574 -6.1491762) to (3.5884709 3.479574 6.1491762) with tilt (2.6817419e-16 1.8689394e-14 -4.3868115e-17) triclinic box = (-3.5884709 -3.4804459 -6.1491762) to (3.5884709 3.4804459 6.1491762) with tilt (2.6817419e-16 1.8689394e-14 -4.3868115e-17) triclinic box = (-3.5884709 -3.4804459 -6.1507169) to (3.5884709 3.4804459 6.1507169) with tilt (2.6817419e-16 1.8689394e-14 -4.3868115e-17) triclinic box = (-3.5884709 -3.4804459 -6.1507169) to (3.5884709 3.4804459 6.1507169) with tilt (2.6824138e-16 1.8689394e-14 -4.3868115e-17) triclinic box = (-3.5884709 -3.4804459 -6.1507169) to (3.5884709 3.4804459 6.1507169) with tilt (2.6824138e-16 1.8694077e-14 -4.3868115e-17) triclinic box = (-3.5884709 -3.4804459 -6.1507169) to (3.5884709 3.4804459 6.1507169) with tilt (2.6824138e-16 1.8694077e-14 -4.3879107e-17) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29550556 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018967267 estimated relative force accuracy = 5.7119361e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.05684918 -3.5051949 11732.372 2821.1958 14512.348 1.0445095e-10 4.9663449e-09 -3.1669541e-10 -80.831715 11578.951 2784.3038 14322.573 1.0308507e-10 4.9014013e-09 -3.1255407e-10 Loop time of 7.31e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21424 ave 21424 max 21424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21424 Ave neighs/atom = 446.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9561.9428239807893988 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 -3.5893697739583876327 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5893697739583876327 3.5893697739583876327 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5893697739583876327 3.5893697739583876327 y final -3.481317748007450863 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5893697739583876327 3.5893697739583876327 y final -3.481317748007450863 3.481317748007450863 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5893697739583876327 3.5893697739583876327 y final -3.481317748007450863 3.481317748007450863 z final -6.1522576767734999947 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5893697739583876327 3.5893697739583876327 y final -3.481317748007450863 3.481317748007450863 z final -6.1522576767734999947 6.1522576767734999947 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5893697739583876327 3.5893697739583876327 y final -3.481317748007450863 3.481317748007450863 z final -6.1522576767734999947 6.1522576767734999947 xy final 2.6830857697754356095e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5893697739583876327 3.5893697739583876327 y final -3.481317748007450863 3.481317748007450863 z final -6.1522576767734999947 6.1522576767734999947 xy final 2.6830857697754356095e-16 xz final 1.8698759563778553251e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5893697739583876327 3.5893697739583876327 y final -3.481317748007450863 3.481317748007450863 z final -6.1522576767734999947 6.1522576767734999947 xy final 2.6830857697754356095e-16 xz final 1.8698759563778553251e-14 yz final -4.3890098643037355132e-17 remap Changing box ... triclinic box = (-3.5893698 -3.4804459 -6.1507169) to (3.5893698 3.4804459 6.1507169) with tilt (2.6824138e-16 1.8694077e-14 -4.3879107e-17) triclinic box = (-3.5893698 -3.4813177 -6.1507169) to (3.5893698 3.4813177 6.1507169) with tilt (2.6824138e-16 1.8694077e-14 -4.3879107e-17) triclinic box = (-3.5893698 -3.4813177 -6.1522577) to (3.5893698 3.4813177 6.1522577) with tilt (2.6824138e-16 1.8694077e-14 -4.3879107e-17) triclinic box = (-3.5893698 -3.4813177 -6.1522577) to (3.5893698 3.4813177 6.1522577) with tilt (2.6830858e-16 1.8694077e-14 -4.3879107e-17) triclinic box = (-3.5893698 -3.4813177 -6.1522577) to (3.5893698 3.4813177 6.1522577) with tilt (2.6830858e-16 1.869876e-14 -4.3879107e-17) triclinic box = (-3.5893698 -3.4813177 -6.1522577) to (3.5893698 3.4813177 6.1522577) with tilt (2.6830858e-16 1.869876e-14 -4.3890099e-17) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29549358 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018979809 estimated relative force accuracy = 5.715713e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.049782384 -3.5052504 10829.285 1962.6427 13486.778 1.1762799e-10 5.9029882e-09 -4.0266548e-10 -80.832996 10687.673 1936.9777 13310.415 1.160898e-10 5.8257964e-09 -3.9739993e-10 Loop time of 8.31e-07 on 1 procs for 0 steps with 48 atoms 120.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.31e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21392 ave 21392 max 21392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21392 Ave neighs/atom = 445.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8645.0220499226506945 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 -3.5902686895040827331 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5902686895040827331 3.5902686895040827331 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5902686895040827331 3.5902686895040827331 y final -3.4821896031910242186 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5902686895040827331 3.5902686895040827331 y final -3.4821896031910242186 3.4821896031910242186 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5902686895040827331 3.5902686895040827331 y final -3.4821896031910242186 3.4821896031910242186 z final -6.1537984375240073476 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5902686895040827331 3.5902686895040827331 y final -3.4821896031910242186 3.4821896031910242186 z final -6.1537984375240073476 6.1537984375240073476 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5902686895040827331 3.5902686895040827331 y final -3.4821896031910242186 3.4821896031910242186 z final -6.1537984375240073476 6.1537984375240073476 xy final 2.6837577171257428565e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5902686895040827331 3.5902686895040827331 y final -3.4821896031910242186 3.4821896031910242186 z final -6.1537984375240073476 6.1537984375240073476 xy final 2.6837577171257428565e-16 xz final 1.8703442448718144041e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5902686895040827331 3.5902686895040827331 y final -3.4821896031910242186 3.4821896031910242186 z final -6.1537984375240073476 6.1537984375240073476 xy final 2.6837577171257428565e-16 xz final 1.8703442448718144041e-14 yz final -4.39010904032785415e-17 remap Changing box ... triclinic box = (-3.5902687 -3.4813177 -6.1522577) to (3.5902687 3.4813177 6.1522577) with tilt (2.6830858e-16 1.869876e-14 -4.3890099e-17) triclinic box = (-3.5902687 -3.4821896 -6.1522577) to (3.5902687 3.4821896 6.1522577) with tilt (2.6830858e-16 1.869876e-14 -4.3890099e-17) triclinic box = (-3.5902687 -3.4821896 -6.1537984) to (3.5902687 3.4821896 6.1537984) with tilt (2.6830858e-16 1.869876e-14 -4.3890099e-17) triclinic box = (-3.5902687 -3.4821896 -6.1537984) to (3.5902687 3.4821896 6.1537984) with tilt (2.6837577e-16 1.869876e-14 -4.3890099e-17) triclinic box = (-3.5902687 -3.4821896 -6.1537984) to (3.5902687 3.4821896 6.1537984) with tilt (2.6837577e-16 1.8703442e-14 -4.3890099e-17) triclinic box = (-3.5902687 -3.4821896 -6.1537984) to (3.5902687 3.4821896 6.1537984) with tilt (2.6837577e-16 1.8703442e-14 -4.390109e-17) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29548159 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018992359 estimated relative force accuracy = 5.7194924e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.042706291 -3.505301 9929.039 1106.4959 12464.409 9.5114051e-11 5.9656475e-09 -4.7696503e-10 -80.834162 9799.1996 1092.0266 12301.415 9.387027e-11 5.8876363e-09 -4.7072789e-10 Loop time of 8.82e-07 on 1 procs for 0 steps with 48 atoms 113.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.82e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21376 ave 21376 max 21376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21376 Ave neighs/atom = 445.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7730.8804169384911802 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 -3.5911676050497769452 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5911676050497769452 3.5911676050497769452 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5911676050497769452 3.5911676050497769452 y final -3.4830614583745971302 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5911676050497769452 3.5911676050497769452 y final -3.4830614583745971302 3.4830614583745971302 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5911676050497769452 3.5911676050497769452 y final -3.4830614583745971302 3.4830614583745971302 z final -6.1553391982745147004 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5911676050497769452 3.5911676050497769452 y final -3.4830614583745971302 3.4830614583745971302 z final -6.1553391982745147004 6.1553391982745147004 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5911676050497769452 3.5911676050497769452 y final -3.4830614583745971302 3.4830614583745971302 z final -6.1553391982745147004 6.1553391982745147004 xy final 2.6844296644760496104e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5911676050497769452 3.5911676050497769452 y final -3.4830614583745971302 3.4830614583745971302 z final -6.1553391982745147004 6.1553391982745147004 xy final 2.6844296644760496104e-16 xz final 1.8708125333657731675e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5911676050497769452 3.5911676050497769452 y final -3.4830614583745971302 3.4830614583745971302 z final -6.1553391982745147004 6.1553391982745147004 xy final 2.6844296644760496104e-16 xz final 1.8708125333657731675e-14 yz final -4.3912082163519721706e-17 remap Changing box ... triclinic box = (-3.5911676 -3.4821896 -6.1537984) to (3.5911676 3.4821896 6.1537984) with tilt (2.6837577e-16 1.8703442e-14 -4.390109e-17) triclinic box = (-3.5911676 -3.4830615 -6.1537984) to (3.5911676 3.4830615 6.1537984) with tilt (2.6837577e-16 1.8703442e-14 -4.390109e-17) triclinic box = (-3.5911676 -3.4830615 -6.1553392) to (3.5911676 3.4830615 6.1553392) with tilt (2.6837577e-16 1.8703442e-14 -4.390109e-17) triclinic box = (-3.5911676 -3.4830615 -6.1553392) to (3.5911676 3.4830615 6.1553392) with tilt (2.6844297e-16 1.8703442e-14 -4.390109e-17) triclinic box = (-3.5911676 -3.4830615 -6.1553392) to (3.5911676 3.4830615 6.1553392) with tilt (2.6844297e-16 1.8708125e-14 -4.390109e-17) triclinic box = (-3.5911676 -3.4830615 -6.1553392) to (3.5911676 3.4830615 6.1553392) with tilt (2.6844297e-16 1.8708125e-14 -4.3912082e-17) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29546961 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019004916 estimated relative force accuracy = 5.7232741e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.035618433 -3.5053446 9031.3754 253.0842 11445.494 1.5293492e-10 5.9330649e-09 -4.9234642e-10 -80.835167 8913.2745 249.77468 11295.825 1.5093503e-10 5.8554798e-09 -4.8590814e-10 Loop time of 7.71e-07 on 1 procs for 0 steps with 48 atoms 129.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.71e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21376 ave 21376 max 21376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21376 Ave neighs/atom = 445.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6819.6246453993744581 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 -3.5920665205954716015 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5920665205954716015 3.5920665205954716015 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5920665205954716015 3.5920665205954716015 y final -3.4839333135581700418 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5920665205954716015 3.5920665205954716015 y final -3.4839333135581700418 3.4839333135581700418 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5920665205954716015 3.5920665205954716015 y final -3.4839333135581700418 3.4839333135581700418 z final -6.1568799590250211651 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5920665205954716015 3.5920665205954716015 y final -3.4839333135581700418 3.4839333135581700418 z final -6.1568799590250211651 6.1568799590250211651 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5920665205954716015 3.5920665205954716015 y final -3.4839333135581700418 3.4839333135581700418 z final -6.1568799590250211651 6.1568799590250211651 xy final 2.6851016118263563644e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5920665205954716015 3.5920665205954716015 y final -3.4839333135581700418 3.4839333135581700418 z final -6.1568799590250211651 6.1568799590250211651 xy final 2.6851016118263563644e-16 xz final 1.8712808218597319309e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5920665205954716015 3.5920665205954716015 y final -3.4839333135581700418 3.4839333135581700418 z final -6.1568799590250211651 6.1568799590250211651 xy final 2.6851016118263563644e-16 xz final 1.8712808218597319309e-14 yz final -4.3923073923760901911e-17 remap Changing box ... triclinic box = (-3.5920665 -3.4830615 -6.1553392) to (3.5920665 3.4830615 6.1553392) with tilt (2.6844297e-16 1.8708125e-14 -4.3912082e-17) triclinic box = (-3.5920665 -3.4839333 -6.1553392) to (3.5920665 3.4839333 6.1553392) with tilt (2.6844297e-16 1.8708125e-14 -4.3912082e-17) triclinic box = (-3.5920665 -3.4839333 -6.15688) to (3.5920665 3.4839333 6.15688) with tilt (2.6844297e-16 1.8708125e-14 -4.3912082e-17) triclinic box = (-3.5920665 -3.4839333 -6.15688) to (3.5920665 3.4839333 6.15688) with tilt (2.6851016e-16 1.8708125e-14 -4.3912082e-17) triclinic box = (-3.5920665 -3.4839333 -6.15688) to (3.5920665 3.4839333 6.15688) with tilt (2.6851016e-16 1.8712808e-14 -4.3912082e-17) triclinic box = (-3.5920665 -3.4839333 -6.15688) to (3.5920665 3.4839333 6.15688) with tilt (2.6851016e-16 1.8712808e-14 -4.3923074e-17) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29545763 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019017482 estimated relative force accuracy = 5.7270584e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_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) 466 0.028520711 -3.5053722 8136.6011 -595.06616 10435.138 1.4253853e-10 5.9993682e-09 -4.1215804e-10 -80.835804 8030.2009 -587.28464 10298.68 1.4067459e-10 5.920916e-09 -4.0676836e-10 Loop time of 7.31e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21376 ave 21376 max 21376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21376 Ave neighs/atom = 445.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5913.8654864855870983 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 -3.5929654361411658137 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5929654361411658137 3.5929654361411658137 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5929654361411658137 3.5929654361411658137 y final -3.4848051687417429534 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5929654361411658137 3.5929654361411658137 y final -3.4848051687417429534 3.4848051687417429534 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5929654361411658137 3.5929654361411658137 y final -3.4848051687417429534 3.4848051687417429534 z final -6.1584207197755276297 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5929654361411658137 3.5929654361411658137 y final -3.4848051687417429534 3.4848051687417429534 z final -6.1584207197755276297 6.1584207197755276297 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5929654361411658137 3.5929654361411658137 y final -3.4848051687417429534 3.4848051687417429534 z final -6.1584207197755276297 6.1584207197755276297 xy final 2.6857735591766631184e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5929654361411658137 3.5929654361411658137 y final -3.4848051687417429534 3.4848051687417429534 z final -6.1584207197755276297 6.1584207197755276297 xy final 2.6857735591766631184e-16 xz final 1.8717491103536910098e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5929654361411658137 3.5929654361411658137 y final -3.4848051687417429534 3.4848051687417429534 z final -6.1584207197755276297 6.1584207197755276297 xy final 2.6857735591766631184e-16 xz final 1.8717491103536910098e-14 yz final -4.3934065684002082116e-17 remap Changing box ... triclinic box = (-3.5929654 -3.4839333 -6.15688) to (3.5929654 3.4839333 6.15688) with tilt (2.6851016e-16 1.8712808e-14 -4.3923074e-17) triclinic box = (-3.5929654 -3.4848052 -6.15688) to (3.5929654 3.4848052 6.15688) with tilt (2.6851016e-16 1.8712808e-14 -4.3923074e-17) triclinic box = (-3.5929654 -3.4848052 -6.1584207) to (3.5929654 3.4848052 6.1584207) with tilt (2.6851016e-16 1.8712808e-14 -4.3923074e-17) triclinic box = (-3.5929654 -3.4848052 -6.1584207) to (3.5929654 3.4848052 6.1584207) with tilt (2.6857736e-16 1.8712808e-14 -4.3923074e-17) triclinic box = (-3.5929654 -3.4848052 -6.1584207) to (3.5929654 3.4848052 6.1584207) with tilt (2.6857736e-16 1.8717491e-14 -4.3923074e-17) triclinic box = (-3.5929654 -3.4848052 -6.1584207) to (3.5929654 3.4848052 6.1584207) with tilt (2.6857736e-16 1.8717491e-14 -4.3934066e-17) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29544565 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019030057 estimated relative force accuracy = 5.730845e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.021412559 -3.505406 7244.291 -1443.7346 9422.5003 1.8595092e-10 6.2584897e-09 -3.6471849e-10 -80.836584 7149.5593 -1424.8553 9299.2847 1.8351929e-10 6.1766491e-09 -3.5994917e-10 Loop time of 7.21e-07 on 1 procs for 0 steps with 48 atoms 277.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21376 ave 21376 max 21376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21376 Ave neighs/atom = 445.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5007.9962517565018061 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 -3.593864351686860914 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.593864351686860914 3.593864351686860914 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.593864351686860914 3.593864351686860914 y final -3.4856770239253167532 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.593864351686860914 3.593864351686860914 y final -3.4856770239253167532 3.4856770239253167532 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.593864351686860914 3.593864351686860914 y final -3.4856770239253167532 3.4856770239253167532 z final -6.1599614805260349826 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.593864351686860914 3.593864351686860914 y final -3.4856770239253167532 3.4856770239253167532 z final -6.1599614805260349826 6.1599614805260349826 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.593864351686860914 3.593864351686860914 y final -3.4856770239253167532 3.4856770239253167532 z final -6.1599614805260349826 6.1599614805260349826 xy final 2.6864455065269703654e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.593864351686860914 3.593864351686860914 y final -3.4856770239253167532 3.4856770239253167532 z final -6.1599614805260349826 6.1599614805260349826 xy final 2.6864455065269703654e-16 xz final 1.8722173988476500887e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.593864351686860914 3.593864351686860914 y final -3.4856770239253167532 3.4856770239253167532 z final -6.1599614805260349826 6.1599614805260349826 xy final 2.6864455065269703654e-16 xz final 1.8722173988476500887e-14 yz final -4.3945057444243268485e-17 remap Changing box ... triclinic box = (-3.5938644 -3.4848052 -6.1584207) to (3.5938644 3.4848052 6.1584207) with tilt (2.6857736e-16 1.8717491e-14 -4.3934066e-17) triclinic box = (-3.5938644 -3.485677 -6.1584207) to (3.5938644 3.485677 6.1584207) with tilt (2.6857736e-16 1.8717491e-14 -4.3934066e-17) triclinic box = (-3.5938644 -3.485677 -6.1599615) to (3.5938644 3.485677 6.1599615) with tilt (2.6857736e-16 1.8717491e-14 -4.3934066e-17) triclinic box = (-3.5938644 -3.485677 -6.1599615) to (3.5938644 3.485677 6.1599615) with tilt (2.6864455e-16 1.8717491e-14 -4.3934066e-17) triclinic box = (-3.5938644 -3.485677 -6.1599615) to (3.5938644 3.485677 6.1599615) with tilt (2.6864455e-16 1.8722174e-14 -4.3934066e-17) triclinic box = (-3.5938644 -3.485677 -6.1599615) to (3.5938644 3.485677 6.1599615) with tilt (2.6864455e-16 1.8722174e-14 -4.3945057e-17) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29543367 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019042639 estimated relative force accuracy = 5.7346341e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.014293492 -3.5054326 6354.6832 -2289.6899 8413.2833 1.8649898e-10 5.9879596e-09 -3.8478749e-10 -80.837197 6271.5847 -2259.7483 8303.265 1.8406018e-10 5.9096567e-09 -3.7975573e-10 Loop time of 7.42e-07 on 1 procs for 0 steps with 48 atoms 134.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.42e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21376 ave 21376 max 21376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21376 Ave neighs/atom = 445.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4105.033816605498032 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 -3.5947632672325551262 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5947632672325551262 3.5947632672325551262 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5947632672325551262 3.5947632672325551262 y final -3.4865488791088896647 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5947632672325551262 3.5947632672325551262 y final -3.4865488791088896647 3.4865488791088896647 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5947632672325551262 3.5947632672325551262 y final -3.4865488791088896647 3.4865488791088896647 z final -6.1615022412765414472 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5947632672325551262 3.5947632672325551262 y final -3.4865488791088896647 3.4865488791088896647 z final -6.1615022412765414472 6.1615022412765414472 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5947632672325551262 3.5947632672325551262 y final -3.4865488791088896647 3.4865488791088896647 z final -6.1615022412765414472 6.1615022412765414472 xy final 2.6871174538772771194e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5947632672325551262 3.5947632672325551262 y final -3.4865488791088896647 3.4865488791088896647 z final -6.1615022412765414472 6.1615022412765414472 xy final 2.6871174538772771194e-16 xz final 1.8726856873416088521e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5947632672325551262 3.5947632672325551262 y final -3.4865488791088896647 3.4865488791088896647 z final -6.1615022412765414472 6.1615022412765414472 xy final 2.6871174538772771194e-16 xz final 1.8726856873416088521e-14 yz final -4.395604920448444869e-17 remap Changing box ... triclinic box = (-3.5947633 -3.485677 -6.1599615) to (3.5947633 3.485677 6.1599615) with tilt (2.6864455e-16 1.8722174e-14 -4.3945057e-17) triclinic box = (-3.5947633 -3.4865489 -6.1599615) to (3.5947633 3.4865489 6.1599615) with tilt (2.6864455e-16 1.8722174e-14 -4.3945057e-17) triclinic box = (-3.5947633 -3.4865489 -6.1615022) to (3.5947633 3.4865489 6.1615022) with tilt (2.6864455e-16 1.8722174e-14 -4.3945057e-17) triclinic box = (-3.5947633 -3.4865489 -6.1615022) to (3.5947633 3.4865489 6.1615022) with tilt (2.6871175e-16 1.8722174e-14 -4.3945057e-17) triclinic box = (-3.5947633 -3.4865489 -6.1615022) to (3.5947633 3.4865489 6.1615022) with tilt (2.6871175e-16 1.8726857e-14 -4.3945057e-17) triclinic box = (-3.5947633 -3.4865489 -6.1615022) to (3.5947633 3.4865489 6.1615022) with tilt (2.6871175e-16 1.8726857e-14 -4.3956049e-17) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29542169 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019055229 estimated relative force accuracy = 5.7384257e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.0071619884 -3.5054524 5467.4892 -3132.1675 7408.0076 1.038929e-10 6.375568e-09 -4.2392169e-10 -80.837653 5395.9923 -3091.209 7311.135 1.0253432e-10 6.2921964e-09 -4.1837818e-10 Loop time of 8.72e-07 on 1 procs for 0 steps with 48 atoms 344.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.72e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21376 ave 21376 max 21376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21376 Ave neighs/atom = 445.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3205.3061309570143749 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 -3.5956621827782497824 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5956621827782497824 3.5956621827782497824 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5956621827782497824 3.5956621827782497824 y final -3.4874207342924625763 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5956621827782497824 3.5956621827782497824 y final -3.4874207342924625763 3.4874207342924625763 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5956621827782497824 3.5956621827782497824 y final -3.4874207342924625763 3.4874207342924625763 z final -6.1630430020270479119 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5956621827782497824 3.5956621827782497824 y final -3.4874207342924625763 3.4874207342924625763 z final -6.1630430020270479119 6.1630430020270479119 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5956621827782497824 3.5956621827782497824 y final -3.4874207342924625763 3.4874207342924625763 z final -6.1630430020270479119 6.1630430020270479119 xy final 2.6877894012275838734e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5956621827782497824 3.5956621827782497824 y final -3.4874207342924625763 3.4874207342924625763 z final -6.1630430020270479119 6.1630430020270479119 xy final 2.6877894012275838734e-16 xz final 1.8731539758355676155e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5956621827782497824 3.5956621827782497824 y final -3.4874207342924625763 3.4874207342924625763 z final -6.1630430020270479119 6.1630430020270479119 xy final 2.6877894012275838734e-16 xz final 1.8731539758355676155e-14 yz final -4.3967040964725628896e-17 remap Changing box ... triclinic box = (-3.5956622 -3.4865489 -6.1615022) to (3.5956622 3.4865489 6.1615022) with tilt (2.6871175e-16 1.8726857e-14 -4.3956049e-17) triclinic box = (-3.5956622 -3.4874207 -6.1615022) to (3.5956622 3.4874207 6.1615022) with tilt (2.6871175e-16 1.8726857e-14 -4.3956049e-17) triclinic box = (-3.5956622 -3.4874207 -6.163043) to (3.5956622 3.4874207 6.163043) with tilt (2.6871175e-16 1.8726857e-14 -4.3956049e-17) triclinic box = (-3.5956622 -3.4874207 -6.163043) to (3.5956622 3.4874207 6.163043) with tilt (2.6877894e-16 1.8726857e-14 -4.3956049e-17) triclinic box = (-3.5956622 -3.4874207 -6.163043) to (3.5956622 3.4874207 6.163043) with tilt (2.6877894e-16 1.873154e-14 -4.3956049e-17) triclinic box = (-3.5956622 -3.4874207 -6.163043) to (3.5956622 3.4874207 6.163043) with tilt (2.6877894e-16 1.873154e-14 -4.3967041e-17) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29540971 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019067828 estimated relative force accuracy = 5.7422197e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.0014460859 -3.5054578 4586.1828 -3972.0819 6409.2028 1.2677044e-10 6.9047848e-09 -4.7404461e-10 -80.837778 4526.2105 -3920.14 6325.3913 1.251127e-10 6.8144927e-09 -4.6784566e-10 Loop time of 7.41e-07 on 1 procs for 0 steps with 48 atoms 135.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.41e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21376 ave 21376 max 21376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21376 Ave neighs/atom = 445.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2310.4872764923866271 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 -3.5965610983239444387 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5965610983239444387 3.5965610983239444387 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5965610983239444387 3.5965610983239444387 y final -3.488292589476035932 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5965610983239444387 3.5965610983239444387 y final -3.488292589476035932 3.488292589476035932 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5965610983239444387 3.5965610983239444387 y final -3.488292589476035932 3.488292589476035932 z final -6.1645837627775552647 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5965610983239444387 3.5965610983239444387 y final -3.488292589476035932 3.488292589476035932 z final -6.1645837627775552647 6.1645837627775552647 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5965610983239444387 3.5965610983239444387 y final -3.488292589476035932 3.488292589476035932 z final -6.1645837627775552647 6.1645837627775552647 xy final 2.6884613485778911204e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5965610983239444387 3.5965610983239444387 y final -3.488292589476035932 3.488292589476035932 z final -6.1645837627775552647 6.1645837627775552647 xy final 2.6884613485778911204e-16 xz final 1.8736222643295266945e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5965610983239444387 3.5965610983239444387 y final -3.488292589476035932 3.488292589476035932 z final -6.1645837627775552647 6.1645837627775552647 xy final 2.6884613485778911204e-16 xz final 1.8736222643295266945e-14 yz final -4.3978032724966815264e-17 remap Changing box ... triclinic box = (-3.5965611 -3.4874207 -6.163043) to (3.5965611 3.4874207 6.163043) with tilt (2.6877894e-16 1.873154e-14 -4.3967041e-17) triclinic box = (-3.5965611 -3.4882926 -6.163043) to (3.5965611 3.4882926 6.163043) with tilt (2.6877894e-16 1.873154e-14 -4.3967041e-17) triclinic box = (-3.5965611 -3.4882926 -6.1645838) to (3.5965611 3.4882926 6.1645838) with tilt (2.6877894e-16 1.873154e-14 -4.3967041e-17) triclinic box = (-3.5965611 -3.4882926 -6.1645838) to (3.5965611 3.4882926 6.1645838) with tilt (2.6884613e-16 1.873154e-14 -4.3967041e-17) triclinic box = (-3.5965611 -3.4882926 -6.1645838) to (3.5965611 3.4882926 6.1645838) with tilt (2.6884613e-16 1.8736223e-14 -4.3967041e-17) triclinic box = (-3.5965611 -3.4882926 -6.1645838) to (3.5965611 3.4882926 6.1645838) with tilt (2.6884613e-16 1.8736223e-14 -4.3978033e-17) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29539773 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019080434 estimated relative force accuracy = 5.7460162e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.0071211219 -3.5054687 3704.398 -4810.8683 5409.5062 1.8133077e-10 7.4678459e-09 -4.3904895e-10 -80.838028 3655.9565 -4747.9578 5338.7676 1.7895955e-10 7.3701908e-09 -4.3330762e-10 Loop time of 7.82e-07 on 1 procs for 0 steps with 48 atoms 127.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.82e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21376 ave 21376 max 21376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21376 Ave neighs/atom = 445.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1415.5887636583152016 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 -3.5974600138696386509 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5974600138696386509 3.5974600138696386509 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5974600138696386509 3.5974600138696386509 y final -3.4891644446596083995 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5974600138696386509 3.5974600138696386509 y final -3.4891644446596083995 3.4891644446596083995 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5974600138696386509 3.5974600138696386509 y final -3.4891644446596083995 3.4891644446596083995 z final -6.1661245235280608412 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5974600138696386509 3.5974600138696386509 y final -3.4891644446596083995 3.4891644446596083995 z final -6.1661245235280608412 6.1661245235280608412 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5974600138696386509 3.5974600138696386509 y final -3.4891644446596083995 3.4891644446596083995 z final -6.1661245235280608412 6.1661245235280608412 xy final 2.6891332959281973813e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5974600138696386509 3.5974600138696386509 y final -3.4891644446596083995 3.4891644446596083995 z final -6.1661245235280608412 6.1661245235280608412 xy final 2.6891332959281973813e-16 xz final 1.8740905528234851423e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5974600138696386509 3.5974600138696386509 y final -3.4891644446596083995 3.4891644446596083995 z final -6.1661245235280608412 6.1661245235280608412 xy final 2.6891332959281973813e-16 xz final 1.8740905528234851423e-14 yz final -4.3989024485207989307e-17 remap Changing box ... triclinic box = (-3.59746 -3.4882926 -6.1645838) to (3.59746 3.4882926 6.1645838) with tilt (2.6884613e-16 1.8736223e-14 -4.3978033e-17) triclinic box = (-3.59746 -3.4891644 -6.1645838) to (3.59746 3.4891644 6.1645838) with tilt (2.6884613e-16 1.8736223e-14 -4.3978033e-17) triclinic box = (-3.59746 -3.4891644 -6.1661245) to (3.59746 3.4891644 6.1661245) with tilt (2.6884613e-16 1.8736223e-14 -4.3978033e-17) triclinic box = (-3.59746 -3.4891644 -6.1661245) to (3.59746 3.4891644 6.1661245) with tilt (2.6891333e-16 1.8736223e-14 -4.3978033e-17) triclinic box = (-3.59746 -3.4891644 -6.1661245) to (3.59746 3.4891644 6.1661245) with tilt (2.6891333e-16 1.8740906e-14 -4.3978033e-17) triclinic box = (-3.59746 -3.4891644 -6.1661245) to (3.59746 3.4891644 6.1661245) with tilt (2.6891333e-16 1.8740906e-14 -4.3989024e-17) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29538575 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019093049 estimated relative force accuracy = 5.7498151e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.014280048 -3.5054748 2825.0283 -5647.2302 4412.9693 6.6373433e-11 7.9821568e-09 -4.6900031e-10 -80.838171 2788.0862 -5573.3828 4355.2621 6.5505485e-11 7.8777762e-09 -4.6286732e-10 Loop time of 7.62e-07 on 1 procs for 0 steps with 48 atoms 262.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.62e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21344 ave 21344 max 21344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21344 Ave neighs/atom = 444.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 523.32180376990754667 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 -3.5983589294153337512 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5983589294153337512 3.5983589294153337512 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5983589294153337512 3.5983589294153337512 y final -3.4900362998431821993 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5983589294153337512 3.5983589294153337512 y final -3.4900362998431821993 3.4900362998431821993 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5983589294153337512 3.5983589294153337512 y final -3.4900362998431821993 3.4900362998431821993 z final -6.1676652842785681941 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5983589294153337512 3.5983589294153337512 y final -3.4900362998431821993 3.4900362998431821993 z final -6.1676652842785681941 6.1676652842785681941 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5983589294153337512 3.5983589294153337512 y final -3.4900362998431821993 3.4900362998431821993 z final -6.1676652842785681941 6.1676652842785681941 xy final 2.6898052432785046283e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5983589294153337512 3.5983589294153337512 y final -3.4900362998431821993 3.4900362998431821993 z final -6.1676652842785681941 6.1676652842785681941 xy final 2.6898052432785046283e-16 xz final 1.8745588413174442213e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5983589294153337512 3.5983589294153337512 y final -3.4900362998431821993 3.4900362998431821993 z final -6.1676652842785681941 6.1676652842785681941 xy final 2.6898052432785046283e-16 xz final 1.8745588413174442213e-14 yz final -4.4000016245449175675e-17 remap Changing box ... triclinic box = (-3.5983589 -3.4891644 -6.1661245) to (3.5983589 3.4891644 6.1661245) with tilt (2.6891333e-16 1.8740906e-14 -4.3989024e-17) triclinic box = (-3.5983589 -3.4900363 -6.1661245) to (3.5983589 3.4900363 6.1661245) with tilt (2.6891333e-16 1.8740906e-14 -4.3989024e-17) triclinic box = (-3.5983589 -3.4900363 -6.1676653) to (3.5983589 3.4900363 6.1676653) with tilt (2.6891333e-16 1.8740906e-14 -4.3989024e-17) triclinic box = (-3.5983589 -3.4900363 -6.1676653) to (3.5983589 3.4900363 6.1676653) with tilt (2.6898052e-16 1.8740906e-14 -4.3989024e-17) triclinic box = (-3.5983589 -3.4900363 -6.1676653) to (3.5983589 3.4900363 6.1676653) with tilt (2.6898052e-16 1.8745588e-14 -4.3989024e-17) triclinic box = (-3.5983589 -3.4900363 -6.1676653) to (3.5983589 3.4900363 6.1676653) with tilt (2.6898052e-16 1.8745588e-14 -4.4000016e-17) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29537377 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019105672 estimated relative force accuracy = 5.7536164e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.021454415 -3.5054721 1948.3898 -6479.963 3420.2711 5.0079316e-11 8.0237888e-09 -5.5193746e-10 -80.838107 1922.9112 -6395.2263 3375.5452 4.9424443e-11 7.9188639e-09 -5.4471992e-10 Loop time of 7.71e-07 on 1 procs for 0 steps with 48 atoms 259.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.71e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21344 ave 21344 max 21344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21344 Ave neighs/atom = 444.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 365.58997545178891642 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 -3.5992578449610275193 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5992578449610275193 3.5992578449610275193 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5992578449610275193 3.5992578449610275193 y final -3.4909081550267546667 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5992578449610275193 3.5992578449610275193 y final -3.4909081550267546667 3.4909081550267546667 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5992578449610275193 3.5992578449610275193 y final -3.4909081550267546667 3.4909081550267546667 z final -6.1692060450290746587 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5992578449610275193 3.5992578449610275193 y final -3.4909081550267546667 3.4909081550267546667 z final -6.1692060450290746587 6.1692060450290746587 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5992578449610275193 3.5992578449610275193 y final -3.4909081550267546667 3.4909081550267546667 z final -6.1692060450290746587 6.1692060450290746587 xy final 2.6904771906288113823e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5992578449610275193 3.5992578449610275193 y final -3.4909081550267546667 3.4909081550267546667 z final -6.1692060450290746587 6.1692060450290746587 xy final 2.6904771906288113823e-16 xz final 1.8750271298114029847e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5992578449610275193 3.5992578449610275193 y final -3.4909081550267546667 3.4909081550267546667 z final -6.1692060450290746587 6.1692060450290746587 xy final 2.6904771906288113823e-16 xz final 1.8750271298114029847e-14 yz final -4.4011008005690349717e-17 remap Changing box ... triclinic box = (-3.5992578 -3.4900363 -6.1676653) to (3.5992578 3.4900363 6.1676653) with tilt (2.6898052e-16 1.8745588e-14 -4.4000016e-17) triclinic box = (-3.5992578 -3.4909082 -6.1676653) to (3.5992578 3.4909082 6.1676653) with tilt (2.6898052e-16 1.8745588e-14 -4.4000016e-17) triclinic box = (-3.5992578 -3.4909082 -6.169206) to (3.5992578 3.4909082 6.169206) with tilt (2.6898052e-16 1.8745588e-14 -4.4000016e-17) triclinic box = (-3.5992578 -3.4909082 -6.169206) to (3.5992578 3.4909082 6.169206) with tilt (2.6904772e-16 1.8745588e-14 -4.4000016e-17) triclinic box = (-3.5992578 -3.4909082 -6.169206) to (3.5992578 3.4909082 6.169206) with tilt (2.6904772e-16 1.8750271e-14 -4.4000016e-17) triclinic box = (-3.5992578 -3.4909082 -6.169206) to (3.5992578 3.4909082 6.169206) with tilt (2.6904772e-16 1.8750271e-14 -4.4011008e-17) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29536179 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019118303 estimated relative force accuracy = 5.7574202e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.028634335 -3.5054649 1076.3177 -7311.6139 2430.0151 8.2745558e-11 8.306376e-09 -4.1736355e-10 -80.837942 1062.243 -7216.0018 2398.2384 8.1663516e-11 8.1977557e-09 -4.119058e-10 Loop time of 7.21e-07 on 1 procs for 0 steps with 48 atoms 277.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21344 ave 21344 max 21344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21344 Ave neighs/atom = 444.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6001567605067226197 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6001567605067226197 3.6001567605067226197 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6001567605067226197 3.6001567605067226197 y final -3.4917800102103280224 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6001567605067226197 3.6001567605067226197 y final -3.4917800102103280224 3.4917800102103280224 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6001567605067226197 3.6001567605067226197 y final -3.4917800102103280224 3.4917800102103280224 z final -6.1707468057795811234 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6001567605067226197 3.6001567605067226197 y final -3.4917800102103280224 3.4917800102103280224 z final -6.1707468057795811234 6.1707468057795811234 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6001567605067226197 3.6001567605067226197 y final -3.4917800102103280224 3.4917800102103280224 z final -6.1707468057795811234 6.1707468057795811234 xy final 2.6911491379791181363e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6001567605067226197 3.6001567605067226197 y final -3.4917800102103280224 3.4917800102103280224 z final -6.1707468057795811234 6.1707468057795811234 xy final 2.6911491379791181363e-16 xz final 1.8754954183053620636e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6001567605067226197 3.6001567605067226197 y final -3.4917800102103280224 3.4917800102103280224 z final -6.1707468057795811234 6.1707468057795811234 xy final 2.6911491379791181363e-16 xz final 1.8754954183053620636e-14 yz final -4.4021999765931536086e-17 remap Changing box ... triclinic box = (-3.6001568 -3.4909082 -6.169206) to (3.6001568 3.4909082 6.169206) with tilt (2.6904772e-16 1.8750271e-14 -4.4011008e-17) triclinic box = (-3.6001568 -3.49178 -6.169206) to (3.6001568 3.49178 6.169206) with tilt (2.6904772e-16 1.8750271e-14 -4.4011008e-17) triclinic box = (-3.6001568 -3.49178 -6.1707468) to (3.6001568 3.49178 6.1707468) with tilt (2.6904772e-16 1.8750271e-14 -4.4011008e-17) triclinic box = (-3.6001568 -3.49178 -6.1707468) to (3.6001568 3.49178 6.1707468) with tilt (2.6911491e-16 1.8750271e-14 -4.4011008e-17) triclinic box = (-3.6001568 -3.49178 -6.1707468) to (3.6001568 3.49178 6.1707468) with tilt (2.6911491e-16 1.8754954e-14 -4.4011008e-17) triclinic box = (-3.6001568 -3.49178 -6.1707468) to (3.6001568 3.49178 6.1707468) with tilt (2.6911491e-16 1.8754954e-14 -4.4022e-17) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29534981 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019130942 estimated relative force accuracy = 5.7612264e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.035824939 -3.505454 204.89796 -8140.6915 1442.8644 9.392269e-11 8.9790665e-09 -4.6110525e-10 -80.837691 202.21856 -8034.2379 1423.9964 9.2694488e-11 8.8616496e-09 -4.550755e-10 Loop time of 7.41e-07 on 1 procs for 0 steps with 48 atoms 269.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.41e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21344 ave 21344 max 21344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21344 Ave neighs/atom = 444.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6010556760524172759 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6010556760524172759 3.6010556760524172759 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6010556760524172759 3.6010556760524172759 y final -3.4926518653939013781 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6010556760524172759 3.6010556760524172759 y final -3.4926518653939013781 3.4926518653939013781 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6010556760524172759 3.6010556760524172759 y final -3.4926518653939013781 3.4926518653939013781 z final -6.1722875665300884762 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6010556760524172759 3.6010556760524172759 y final -3.4926518653939013781 3.4926518653939013781 z final -6.1722875665300884762 6.1722875665300884762 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6010556760524172759 3.6010556760524172759 y final -3.4926518653939013781 3.4926518653939013781 z final -6.1722875665300884762 6.1722875665300884762 xy final 2.6918210853294253833e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6010556760524172759 3.6010556760524172759 y final -3.4926518653939013781 3.4926518653939013781 z final -6.1722875665300884762 6.1722875665300884762 xy final 2.6918210853294253833e-16 xz final 1.8759637067993211426e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6010556760524172759 3.6010556760524172759 y final -3.4926518653939013781 3.4926518653939013781 z final -6.1722875665300884762 6.1722875665300884762 xy final 2.6918210853294253833e-16 xz final 1.8759637067993211426e-14 yz final -4.4032991526172722454e-17 remap Changing box ... triclinic box = (-3.6010557 -3.49178 -6.1707468) to (3.6010557 3.49178 6.1707468) with tilt (2.6911491e-16 1.8754954e-14 -4.4022e-17) triclinic box = (-3.6010557 -3.4926519 -6.1707468) to (3.6010557 3.4926519 6.1707468) with tilt (2.6911491e-16 1.8754954e-14 -4.4022e-17) triclinic box = (-3.6010557 -3.4926519 -6.1722876) to (3.6010557 3.4926519 6.1722876) with tilt (2.6911491e-16 1.8754954e-14 -4.4022e-17) triclinic box = (-3.6010557 -3.4926519 -6.1722876) to (3.6010557 3.4926519 6.1722876) with tilt (2.6918211e-16 1.8754954e-14 -4.4022e-17) triclinic box = (-3.6010557 -3.4926519 -6.1722876) to (3.6010557 3.4926519 6.1722876) with tilt (2.6918211e-16 1.8759637e-14 -4.4022e-17) triclinic box = (-3.6010557 -3.4926519 -6.1722876) to (3.6010557 3.4926519 6.1722876) with tilt (2.6918211e-16 1.8759637e-14 -4.4032992e-17) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29533783 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019143589 estimated relative force accuracy = 5.7650351e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.043023139 -3.5054353 -664.16065 -8967.2226 460.59551 7.2496124e-11 9.7188813e-09 -5.0982589e-10 -80.837258 -655.4756 -8849.9606 454.57242 7.1548111e-11 9.5917901e-09 -5.0315904e-10 Loop time of 7.41e-07 on 1 procs for 0 steps with 48 atoms 269.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.41e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21312 ave 21312 max 21312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21312 Ave neighs/atom = 444 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6019545915981114881 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6019545915981114881 3.6019545915981114881 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6019545915981114881 3.6019545915981114881 y final -3.4935237205774742897 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6019545915981114881 3.6019545915981114881 y final -3.4935237205774742897 3.4935237205774742897 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6019545915981114881 3.6019545915981114881 y final -3.4935237205774742897 3.4935237205774742897 z final -6.1738283272805949409 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6019545915981114881 3.6019545915981114881 y final -3.4935237205774742897 3.4935237205774742897 z final -6.1738283272805949409 6.1738283272805949409 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6019545915981114881 3.6019545915981114881 y final -3.4935237205774742897 3.4935237205774742897 z final -6.1738283272805949409 6.1738283272805949409 xy final 2.6924930326797321372e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6019545915981114881 3.6019545915981114881 y final -3.4935237205774742897 3.4935237205774742897 z final -6.1738283272805949409 6.1738283272805949409 xy final 2.6924930326797321372e-16 xz final 1.8764319952932795904e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6019545915981114881 3.6019545915981114881 y final -3.4935237205774742897 3.4935237205774742897 z final -6.1738283272805949409 6.1738283272805949409 xy final 2.6924930326797321372e-16 xz final 1.8764319952932795904e-14 yz final -4.4043983286413896497e-17 remap Changing box ... triclinic box = (-3.6019546 -3.4926519 -6.1722876) to (3.6019546 3.4926519 6.1722876) with tilt (2.6918211e-16 1.8759637e-14 -4.4032992e-17) triclinic box = (-3.6019546 -3.4935237 -6.1722876) to (3.6019546 3.4935237 6.1722876) with tilt (2.6918211e-16 1.8759637e-14 -4.4032992e-17) triclinic box = (-3.6019546 -3.4935237 -6.1738283) to (3.6019546 3.4935237 6.1738283) with tilt (2.6918211e-16 1.8759637e-14 -4.4032992e-17) triclinic box = (-3.6019546 -3.4935237 -6.1738283) to (3.6019546 3.4935237 6.1738283) with tilt (2.692493e-16 1.8759637e-14 -4.4032992e-17) triclinic box = (-3.6019546 -3.4935237 -6.1738283) to (3.6019546 3.4935237 6.1738283) with tilt (2.692493e-16 1.876432e-14 -4.4032992e-17) triclinic box = (-3.6019546 -3.4935237 -6.1738283) to (3.6019546 3.4935237 6.1738283) with tilt (2.692493e-16 1.876432e-14 -4.4043983e-17) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29532586 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019156245 estimated relative force accuracy = 5.7688462e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.050233702 -3.5054138 -1530.636 -9791.6227 -520.33248 8.6112717e-11 1.0277217e-08 -3.7106907e-10 -80.836764 -1510.6203 -9663.5803 -513.52823 8.4986644e-11 1.0142824e-08 -3.662167e-10 Loop time of 7.82e-07 on 1 procs for 0 steps with 48 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.82e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21248 ave 21248 max 21248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21248 Ave neighs/atom = 442.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6028535071438061443 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6028535071438061443 3.6028535071438061443 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6028535071438061443 3.6028535071438061443 y final -3.4943955757610476454 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6028535071438061443 3.6028535071438061443 y final -3.4943955757610476454 3.4943955757610476454 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6028535071438061443 3.6028535071438061443 y final -3.4943955757610476454 3.4943955757610476454 z final -6.1753690880311022937 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6028535071438061443 3.6028535071438061443 y final -3.4943955757610476454 3.4943955757610476454 z final -6.1753690880311022937 6.1753690880311022937 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6028535071438061443 3.6028535071438061443 y final -3.4943955757610476454 3.4943955757610476454 z final -6.1753690880311022937 6.1753690880311022937 xy final 2.6931649800300388912e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6028535071438061443 3.6028535071438061443 y final -3.4943955757610476454 3.4943955757610476454 z final -6.1753690880311022937 6.1753690880311022937 xy final 2.6931649800300388912e-16 xz final 1.8769002837872386694e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6028535071438061443 3.6028535071438061443 y final -3.4943955757610476454 3.4943955757610476454 z final -6.1753690880311022937 6.1753690880311022937 xy final 2.6931649800300388912e-16 xz final 1.8769002837872386694e-14 yz final -4.4054975046655082865e-17 remap Changing box ... triclinic box = (-3.6028535 -3.4935237 -6.1738283) to (3.6028535 3.4935237 6.1738283) with tilt (2.692493e-16 1.876432e-14 -4.4043983e-17) triclinic box = (-3.6028535 -3.4943956 -6.1738283) to (3.6028535 3.4943956 6.1738283) with tilt (2.692493e-16 1.876432e-14 -4.4043983e-17) triclinic box = (-3.6028535 -3.4943956 -6.1753691) to (3.6028535 3.4943956 6.1753691) with tilt (2.692493e-16 1.876432e-14 -4.4043983e-17) triclinic box = (-3.6028535 -3.4943956 -6.1753691) to (3.6028535 3.4943956 6.1753691) with tilt (2.693165e-16 1.876432e-14 -4.4043983e-17) triclinic box = (-3.6028535 -3.4943956 -6.1753691) to (3.6028535 3.4943956 6.1753691) with tilt (2.693165e-16 1.8769003e-14 -4.4043983e-17) triclinic box = (-3.6028535 -3.4943956 -6.1753691) to (3.6028535 3.4943956 6.1753691) with tilt (2.693165e-16 1.8769003e-14 -4.4054975e-17) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29531388 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019168908 estimated relative force accuracy = 5.7726598e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.057455095 -3.5053854 -2393.7917 -10613.689 -1498.2142 6.1785318e-11 1.0773667e-08 -4.5317288e-10 -80.836108 -2362.4888 -10474.897 -1478.6224 6.0977367e-11 1.0632783e-08 -4.4724686e-10 Loop time of 8.02e-07 on 1 procs for 0 steps with 48 atoms 124.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.02e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21248 ave 21248 max 21248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21248 Ave neighs/atom = 442.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6037524226895012447 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6037524226895012447 3.6037524226895012447 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6037524226895012447 3.6037524226895012447 y final -3.495267430944621001 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6037524226895012447 3.6037524226895012447 y final -3.495267430944621001 3.495267430944621001 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6037524226895012447 3.6037524226895012447 y final -3.495267430944621001 3.495267430944621001 z final -6.1769098487816096466 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6037524226895012447 3.6037524226895012447 y final -3.495267430944621001 3.495267430944621001 z final -6.1769098487816096466 6.1769098487816096466 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6037524226895012447 3.6037524226895012447 y final -3.495267430944621001 3.495267430944621001 z final -6.1769098487816096466 6.1769098487816096466 xy final 2.6938369273803461382e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6037524226895012447 3.6037524226895012447 y final -3.495267430944621001 3.495267430944621001 z final -6.1769098487816096466 6.1769098487816096466 xy final 2.6938369273803461382e-16 xz final 1.8773685722811977483e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6037524226895012447 3.6037524226895012447 y final -3.495267430944621001 3.495267430944621001 z final -6.1769098487816096466 6.1769098487816096466 xy final 2.6938369273803461382e-16 xz final 1.8773685722811977483e-14 yz final -4.4065966806896263071e-17 remap Changing box ... triclinic box = (-3.6037524 -3.4943956 -6.1753691) to (3.6037524 3.4943956 6.1753691) with tilt (2.693165e-16 1.8769003e-14 -4.4054975e-17) triclinic box = (-3.6037524 -3.4952674 -6.1753691) to (3.6037524 3.4952674 6.1753691) with tilt (2.693165e-16 1.8769003e-14 -4.4054975e-17) triclinic box = (-3.6037524 -3.4952674 -6.1769098) to (3.6037524 3.4952674 6.1769098) with tilt (2.693165e-16 1.8769003e-14 -4.4054975e-17) triclinic box = (-3.6037524 -3.4952674 -6.1769098) to (3.6037524 3.4952674 6.1769098) with tilt (2.6938369e-16 1.8769003e-14 -4.4054975e-17) triclinic box = (-3.6037524 -3.4952674 -6.1769098) to (3.6037524 3.4952674 6.1769098) with tilt (2.6938369e-16 1.8773686e-14 -4.4054975e-17) triclinic box = (-3.6037524 -3.4952674 -6.1769098) to (3.6037524 3.4952674 6.1769098) with tilt (2.6938369e-16 1.8773686e-14 -4.4065967e-17) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2953019 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0001918158 estimated relative force accuracy = 5.7764758e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.064684651 -3.5053544 -3255.3256 -11433.495 -2473.0451 7.3318187e-11 1.1110583e-08 -4.8766904e-10 -80.835393 -3212.7566 -11283.982 -2440.7058 7.2359425e-11 1.0965293e-08 -4.8129193e-10 Loop time of 7.82e-07 on 1 procs for 0 steps with 48 atoms 127.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.82e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21248 ave 21248 max 21248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21248 Ave neighs/atom = 442.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6046513382351950128 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6046513382351950128 3.6046513382351950128 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6046513382351950128 3.6046513382351950128 y final -3.4961392861281934685 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6046513382351950128 3.6046513382351950128 y final -3.4961392861281934685 3.4961392861281934685 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6046513382351950128 3.6046513382351950128 y final -3.4961392861281934685 3.4961392861281934685 z final -6.178450609532115223 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6046513382351950128 3.6046513382351950128 y final -3.4961392861281934685 3.4961392861281934685 z final -6.178450609532115223 6.178450609532115223 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6046513382351950128 3.6046513382351950128 y final -3.4961392861281934685 3.4961392861281934685 z final -6.178450609532115223 6.178450609532115223 xy final 2.6945088747306528922e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6046513382351950128 3.6046513382351950128 y final -3.4961392861281934685 3.4961392861281934685 z final -6.178450609532115223 6.178450609532115223 xy final 2.6945088747306528922e-16 xz final 1.8778368607751565117e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6046513382351950128 3.6046513382351950128 y final -3.4961392861281934685 3.4961392861281934685 z final -6.178450609532115223 6.178450609532115223 xy final 2.6945088747306528922e-16 xz final 1.8778368607751565117e-14 yz final -4.4076958567137443276e-17 remap Changing box ... triclinic box = (-3.6046513 -3.4952674 -6.1769098) to (3.6046513 3.4952674 6.1769098) with tilt (2.6938369e-16 1.8773686e-14 -4.4065967e-17) triclinic box = (-3.6046513 -3.4961393 -6.1769098) to (3.6046513 3.4961393 6.1769098) with tilt (2.6938369e-16 1.8773686e-14 -4.4065967e-17) triclinic box = (-3.6046513 -3.4961393 -6.1784506) to (3.6046513 3.4961393 6.1784506) with tilt (2.6938369e-16 1.8773686e-14 -4.4065967e-17) triclinic box = (-3.6046513 -3.4961393 -6.1784506) to (3.6046513 3.4961393 6.1784506) with tilt (2.6945089e-16 1.8773686e-14 -4.4065967e-17) triclinic box = (-3.6046513 -3.4961393 -6.1784506) to (3.6046513 3.4961393 6.1784506) with tilt (2.6945089e-16 1.8778369e-14 -4.4065967e-17) triclinic box = (-3.6046513 -3.4961393 -6.1784506) to (3.6046513 3.4961393 6.1784506) with tilt (2.6945089e-16 1.8778369e-14 -4.4076959e-17) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29528993 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0001919426 estimated relative force accuracy = 5.7802943e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.071924978 -3.5053129 -4113.5608 -12247.615 -3444.4996 1.0277779e-10 1.1311827e-08 -4.0035423e-10 -80.834437 -4059.7689 -12087.456 -3399.4568 1.0143379e-10 1.1163905e-08 -3.9511891e-10 Loop time of 8.11e-07 on 1 procs for 0 steps with 48 atoms 123.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.11e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21248 ave 21248 max 21248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21248 Ave neighs/atom = 442.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6055502537808901131 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6055502537808901131 3.6055502537808901131 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6055502537808901131 3.6055502537808901131 y final -3.4970111413117668242 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6055502537808901131 3.6055502537808901131 y final -3.4970111413117668242 3.4970111413117668242 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6055502537808901131 3.6055502537808901131 y final -3.4970111413117668242 3.4970111413117668242 z final -6.1799913702826225759 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6055502537808901131 3.6055502537808901131 y final -3.4970111413117668242 3.4970111413117668242 z final -6.1799913702826225759 6.1799913702826225759 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6055502537808901131 3.6055502537808901131 y final -3.4970111413117668242 3.4970111413117668242 z final -6.1799913702826225759 6.1799913702826225759 xy final 2.6951808220809596462e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6055502537808901131 3.6055502537808901131 y final -3.4970111413117668242 3.4970111413117668242 z final -6.1799913702826225759 6.1799913702826225759 xy final 2.6951808220809596462e-16 xz final 1.8783051492691155906e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6055502537808901131 3.6055502537808901131 y final -3.4970111413117668242 3.4970111413117668242 z final -6.1799913702826225759 6.1799913702826225759 xy final 2.6951808220809596462e-16 xz final 1.8783051492691155906e-14 yz final -4.4087950327378623482e-17 remap Changing box ... triclinic box = (-3.6055503 -3.4961393 -6.1784506) to (3.6055503 3.4961393 6.1784506) with tilt (2.6945089e-16 1.8778369e-14 -4.4076959e-17) triclinic box = (-3.6055503 -3.4970111 -6.1784506) to (3.6055503 3.4970111 6.1784506) with tilt (2.6945089e-16 1.8778369e-14 -4.4076959e-17) triclinic box = (-3.6055503 -3.4970111 -6.1799914) to (3.6055503 3.4970111 6.1799914) with tilt (2.6945089e-16 1.8778369e-14 -4.4076959e-17) triclinic box = (-3.6055503 -3.4970111 -6.1799914) to (3.6055503 3.4970111 6.1799914) with tilt (2.6951808e-16 1.8778369e-14 -4.4076959e-17) triclinic box = (-3.6055503 -3.4970111 -6.1799914) to (3.6055503 3.4970111 6.1799914) with tilt (2.6951808e-16 1.8783051e-14 -4.4076959e-17) triclinic box = (-3.6055503 -3.4970111 -6.1799914) to (3.6055503 3.4970111 6.1799914) with tilt (2.6951808e-16 1.8783051e-14 -4.408795e-17) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29527795 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019206948 estimated relative force accuracy = 5.7841152e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.079175948 -3.5052695 -4969.792 -13062.789 -4413.2306 1.3622075e-10 1.1449669e-08 -4.1878695e-10 -80.833435 -4904.8034 -12891.971 -4355.52 1.3443943e-10 1.1299945e-08 -4.1331059e-10 Loop time of 7.21e-07 on 1 procs for 0 steps with 48 atoms 138.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21184 ave 21184 max 21184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21184 Ave neighs/atom = 441.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6064491693265843253 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6064491693265843253 3.6064491693265843253 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6064491693265843253 3.6064491693265843253 y final -3.4978829964953397358 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6064491693265843253 3.6064491693265843253 y final -3.4978829964953397358 3.4978829964953397358 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6064491693265843253 3.6064491693265843253 y final -3.4978829964953397358 3.4978829964953397358 z final -6.1815321310331281524 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6064491693265843253 3.6064491693265843253 y final -3.4978829964953397358 3.4978829964953397358 z final -6.1815321310331281524 6.1815321310331281524 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6064491693265843253 3.6064491693265843253 y final -3.4978829964953397358 3.4978829964953397358 z final -6.1815321310331281524 6.1815321310331281524 xy final 2.6958527694312664001e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6064491693265843253 3.6064491693265843253 y final -3.4978829964953397358 3.4978829964953397358 z final -6.1815321310331281524 6.1815321310331281524 xy final 2.6958527694312664001e-16 xz final 1.8787734377630740385e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6064491693265843253 3.6064491693265843253 y final -3.4978829964953397358 3.4978829964953397358 z final -6.1815321310331281524 6.1815321310331281524 xy final 2.6958527694312664001e-16 xz final 1.8787734377630740385e-14 yz final -4.4098942087619803687e-17 remap Changing box ... triclinic box = (-3.6064492 -3.4970111 -6.1799914) to (3.6064492 3.4970111 6.1799914) with tilt (2.6951808e-16 1.8783051e-14 -4.408795e-17) triclinic box = (-3.6064492 -3.497883 -6.1799914) to (3.6064492 3.497883 6.1799914) with tilt (2.6951808e-16 1.8783051e-14 -4.408795e-17) triclinic box = (-3.6064492 -3.497883 -6.1815321) to (3.6064492 3.497883 6.1815321) with tilt (2.6951808e-16 1.8783051e-14 -4.408795e-17) triclinic box = (-3.6064492 -3.497883 -6.1815321) to (3.6064492 3.497883 6.1815321) with tilt (2.6958528e-16 1.8783051e-14 -4.408795e-17) triclinic box = (-3.6064492 -3.497883 -6.1815321) to (3.6064492 3.497883 6.1815321) with tilt (2.6958528e-16 1.8787734e-14 -4.408795e-17) triclinic box = (-3.6064492 -3.497883 -6.1815321) to (3.6064492 3.497883 6.1815321) with tilt (2.6958528e-16 1.8787734e-14 -4.4098942e-17) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29526598 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019219643 estimated relative force accuracy = 5.7879386e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.086433566 -3.5052107 -5816.7442 -13875.458 -5377.3346 1.3302061e-10 1.1369106e-08 -3.1293594e-10 -80.832079 -5740.6802 -13694.012 -5307.0167 1.3128114e-10 1.1220435e-08 -3.0884376e-10 Loop time of 7.12e-07 on 1 procs for 0 steps with 48 atoms 140.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.12e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21088 ave 21088 max 21088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21088 Ave neighs/atom = 439.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6073480848722789815 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6073480848722789815 3.6073480848722789815 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6073480848722789815 3.6073480848722789815 y final -3.4987548516789130915 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6073480848722789815 3.6073480848722789815 y final -3.4987548516789130915 3.4987548516789130915 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6073480848722789815 3.6073480848722789815 y final -3.4987548516789130915 3.4987548516789130915 z final -6.1830728917836355052 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6073480848722789815 3.6073480848722789815 y final -3.4987548516789130915 3.4987548516789130915 z final -6.1830728917836355052 6.1830728917836355052 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6073480848722789815 3.6073480848722789815 y final -3.4987548516789130915 3.4987548516789130915 z final -6.1830728917836355052 6.1830728917836355052 xy final 2.6965247167815736472e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6073480848722789815 3.6073480848722789815 y final -3.4987548516789130915 3.4987548516789130915 z final -6.1830728917836355052 6.1830728917836355052 xy final 2.6965247167815736472e-16 xz final 1.8792417262570331174e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6073480848722789815 3.6073480848722789815 y final -3.4987548516789130915 3.4987548516789130915 z final -6.1830728917836355052 6.1830728917836355052 xy final 2.6965247167815736472e-16 xz final 1.8792417262570331174e-14 yz final -4.4109933847860983892e-17 remap Changing box ... triclinic box = (-3.6073481 -3.497883 -6.1815321) to (3.6073481 3.497883 6.1815321) with tilt (2.6958528e-16 1.8787734e-14 -4.4098942e-17) triclinic box = (-3.6073481 -3.4987549 -6.1815321) to (3.6073481 3.4987549 6.1815321) with tilt (2.6958528e-16 1.8787734e-14 -4.4098942e-17) triclinic box = (-3.6073481 -3.4987549 -6.1830729) to (3.6073481 3.4987549 6.1830729) with tilt (2.6958528e-16 1.8787734e-14 -4.4098942e-17) triclinic box = (-3.6073481 -3.4987549 -6.1830729) to (3.6073481 3.4987549 6.1830729) with tilt (2.6965247e-16 1.8787734e-14 -4.4098942e-17) triclinic box = (-3.6073481 -3.4987549 -6.1830729) to (3.6073481 3.4987549 6.1830729) with tilt (2.6965247e-16 1.8792417e-14 -4.4098942e-17) triclinic box = (-3.6073481 -3.4987549 -6.1830729) to (3.6073481 3.4987549 6.1830729) with tilt (2.6965247e-16 1.8792417e-14 -4.4109934e-17) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.295254 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019232348 estimated relative force accuracy = 5.7917644e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.093703421 -3.5051573 -6668.2481 -14685.716 -6339.9976 6.6606911e-11 1.1445944e-08 -4.4068811e-10 -80.830848 -6581.0492 -14493.675 -6257.0912 6.573591e-11 1.1296268e-08 -4.3492535e-10 Loop time of 7.01e-07 on 1 procs for 0 steps with 48 atoms 142.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21088 ave 21088 max 21088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21088 Ave neighs/atom = 439.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6082470004179740819 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6082470004179740819 3.6082470004179740819 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6082470004179740819 3.6082470004179740819 y final -3.4996267068624864471 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6082470004179740819 3.6082470004179740819 y final -3.4996267068624864471 3.4996267068624864471 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6082470004179740819 3.6082470004179740819 y final -3.4996267068624864471 3.4996267068624864471 z final -6.184613652534142858 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6082470004179740819 3.6082470004179740819 y final -3.4996267068624864471 3.4996267068624864471 z final -6.184613652534142858 6.184613652534142858 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6082470004179740819 3.6082470004179740819 y final -3.4996267068624864471 3.4996267068624864471 z final -6.184613652534142858 6.184613652534142858 xy final 2.6971966641318804011e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6082470004179740819 3.6082470004179740819 y final -3.4996267068624864471 3.4996267068624864471 z final -6.184613652534142858 6.184613652534142858 xy final 2.6971966641318804011e-16 xz final 1.8797100147509921964e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6082470004179740819 3.6082470004179740819 y final -3.4996267068624864471 3.4996267068624864471 z final -6.184613652534142858 6.184613652534142858 xy final 2.6971966641318804011e-16 xz final 1.8797100147509921964e-14 yz final -4.4120925608102170261e-17 remap Changing box ... triclinic box = (-3.608247 -3.4987549 -6.1830729) to (3.608247 3.4987549 6.1830729) with tilt (2.6965247e-16 1.8792417e-14 -4.4109934e-17) triclinic box = (-3.608247 -3.4996267 -6.1830729) to (3.608247 3.4996267 6.1830729) with tilt (2.6965247e-16 1.8792417e-14 -4.4109934e-17) triclinic box = (-3.608247 -3.4996267 -6.1846137) to (3.608247 3.4996267 6.1846137) with tilt (2.6965247e-16 1.8792417e-14 -4.4109934e-17) triclinic box = (-3.608247 -3.4996267 -6.1846137) to (3.608247 3.4996267 6.1846137) with tilt (2.6971967e-16 1.8792417e-14 -4.4109934e-17) triclinic box = (-3.608247 -3.4996267 -6.1846137) to (3.608247 3.4996267 6.1846137) with tilt (2.6971967e-16 1.87971e-14 -4.4109934e-17) triclinic box = (-3.608247 -3.4996267 -6.1846137) to (3.608247 3.4996267 6.1846137) with tilt (2.6971967e-16 1.87971e-14 -4.4120926e-17) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29524203 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0001924506 estimated relative force accuracy = 5.7955926e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.10097906 -3.5050951 -7516.8821 -15491.903 -7299.687 1.1866739e-10 1.1658413e-08 -4.3967332e-10 -80.829413 -7418.5858 -15289.319 -7204.2309 1.1711561e-10 1.1505959e-08 -4.3392383e-10 Loop time of 7.52e-07 on 1 procs for 0 steps with 48 atoms 133.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.52e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21088 ave 21088 max 21088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21088 Ave neighs/atom = 439.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.60914591596366785 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.60914591596366785 3.60914591596366785 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.60914591596366785 3.60914591596366785 y final -3.5004985620460589146 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.60914591596366785 3.60914591596366785 y final -3.5004985620460589146 3.5004985620460589146 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.60914591596366785 3.60914591596366785 y final -3.5004985620460589146 3.5004985620460589146 z final -6.1861544132846484345 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.60914591596366785 3.60914591596366785 y final -3.5004985620460589146 3.5004985620460589146 z final -6.1861544132846484345 6.1861544132846484345 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.60914591596366785 3.60914591596366785 y final -3.5004985620460589146 3.5004985620460589146 z final -6.1861544132846484345 6.1861544132846484345 xy final 2.6978686114821871551e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.60914591596366785 3.60914591596366785 y final -3.5004985620460589146 3.5004985620460589146 z final -6.1861544132846484345 6.1861544132846484345 xy final 2.6978686114821871551e-16 xz final 1.8801783032449509598e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.60914591596366785 3.60914591596366785 y final -3.5004985620460589146 3.5004985620460589146 z final -6.1861544132846484345 6.1861544132846484345 xy final 2.6978686114821871551e-16 xz final 1.8801783032449509598e-14 yz final -4.4131917368343344303e-17 remap Changing box ... triclinic box = (-3.6091459 -3.4996267 -6.1846137) to (3.6091459 3.4996267 6.1846137) with tilt (2.6971967e-16 1.87971e-14 -4.4120926e-17) triclinic box = (-3.6091459 -3.5004986 -6.1846137) to (3.6091459 3.5004986 6.1846137) with tilt (2.6971967e-16 1.87971e-14 -4.4120926e-17) triclinic box = (-3.6091459 -3.5004986 -6.1861544) to (3.6091459 3.5004986 6.1861544) with tilt (2.6971967e-16 1.87971e-14 -4.4120926e-17) triclinic box = (-3.6091459 -3.5004986 -6.1861544) to (3.6091459 3.5004986 6.1861544) with tilt (2.6978686e-16 1.87971e-14 -4.4120926e-17) triclinic box = (-3.6091459 -3.5004986 -6.1861544) to (3.6091459 3.5004986 6.1861544) with tilt (2.6978686e-16 1.8801783e-14 -4.4120926e-17) triclinic box = (-3.6091459 -3.5004986 -6.1861544) to (3.6091459 3.5004986 6.1861544) with tilt (2.6978686e-16 1.8801783e-14 -4.4131917e-17) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29523005 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0001925778 estimated relative force accuracy = 5.7994233e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.10826846 -3.5050303 -8363.3415 -16297.713 -8256.2098 8.1707918e-11 1.1854948e-08 -4.3570297e-10 -80.82792 -8253.9764 -16084.593 -8148.2456 8.0639445e-11 1.1699924e-08 -4.300054e-10 Loop time of 7.91e-07 on 1 procs for 0 steps with 48 atoms 126.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.91e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21040 ave 21040 max 21040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21040 Ave neighs/atom = 438.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6100448315093629503 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6100448315093629503 3.6100448315093629503 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6100448315093629503 3.6100448315093629503 y final -3.5013704172296322703 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6100448315093629503 3.6100448315093629503 y final -3.5013704172296322703 3.5013704172296322703 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6100448315093629503 3.6100448315093629503 y final -3.5013704172296322703 3.5013704172296322703 z final -6.1876951740351557874 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6100448315093629503 3.6100448315093629503 y final -3.5013704172296322703 3.5013704172296322703 z final -6.1876951740351557874 6.1876951740351557874 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6100448315093629503 3.6100448315093629503 y final -3.5013704172296322703 3.5013704172296322703 z final -6.1876951740351557874 6.1876951740351557874 xy final 2.6985405588324944021e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6100448315093629503 3.6100448315093629503 y final -3.5013704172296322703 3.5013704172296322703 z final -6.1876951740351557874 6.1876951740351557874 xy final 2.6985405588324944021e-16 xz final 1.8806465917389100387e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6100448315093629503 3.6100448315093629503 y final -3.5013704172296322703 3.5013704172296322703 z final -6.1876951740351557874 6.1876951740351557874 xy final 2.6985405588324944021e-16 xz final 1.8806465917389100387e-14 yz final -4.4142909128584530672e-17 remap Changing box ... triclinic box = (-3.6100448 -3.5004986 -6.1861544) to (3.6100448 3.5004986 6.1861544) with tilt (2.6978686e-16 1.8801783e-14 -4.4131917e-17) triclinic box = (-3.6100448 -3.5013704 -6.1861544) to (3.6100448 3.5013704 6.1861544) with tilt (2.6978686e-16 1.8801783e-14 -4.4131917e-17) triclinic box = (-3.6100448 -3.5013704 -6.1876952) to (3.6100448 3.5013704 6.1876952) with tilt (2.6978686e-16 1.8801783e-14 -4.4131917e-17) triclinic box = (-3.6100448 -3.5013704 -6.1876952) to (3.6100448 3.5013704 6.1876952) with tilt (2.6985406e-16 1.8801783e-14 -4.4131917e-17) triclinic box = (-3.6100448 -3.5013704 -6.1876952) to (3.6100448 3.5013704 6.1876952) with tilt (2.6985406e-16 1.8806466e-14 -4.4131917e-17) triclinic box = (-3.6100448 -3.5013704 -6.1876952) to (3.6100448 3.5013704 6.1876952) with tilt (2.6985406e-16 1.8806466e-14 -4.4142909e-17) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29521808 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019270509 estimated relative force accuracy = 5.8032564e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.11556953 -3.5049571 -9207.0822 -17100.964 -9206.3045 1.0642166e-10 1.2324725e-08 -5.7597208e-10 -80.826231 -9086.6836 -16877.339 -9085.9161 1.0503001e-10 1.2163557e-08 -5.6844025e-10 Loop time of 7.42e-07 on 1 procs for 0 steps with 48 atoms 134.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.42e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20976 ave 20976 max 20976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20976 Ave neighs/atom = 437 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6109437470550576066 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6109437470550576066 3.6109437470550576066 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6109437470550576066 3.6109437470550576066 y final -3.502242272413205626 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6109437470550576066 3.6109437470550576066 y final -3.502242272413205626 3.502242272413205626 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6109437470550576066 3.6109437470550576066 y final -3.502242272413205626 3.502242272413205626 z final -6.1892359347856631402 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6109437470550576066 3.6109437470550576066 y final -3.502242272413205626 3.502242272413205626 z final -6.1892359347856631402 6.1892359347856631402 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6109437470550576066 3.6109437470550576066 y final -3.502242272413205626 3.502242272413205626 z final -6.1892359347856631402 6.1892359347856631402 xy final 2.6992125061828011561e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6109437470550576066 3.6109437470550576066 y final -3.502242272413205626 3.502242272413205626 z final -6.1892359347856631402 6.1892359347856631402 xy final 2.6992125061828011561e-16 xz final 1.8811148802328688021e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6109437470550576066 3.6109437470550576066 y final -3.502242272413205626 3.502242272413205626 z final -6.1892359347856631402 6.1892359347856631402 xy final 2.6992125061828011561e-16 xz final 1.8811148802328688021e-14 yz final -4.415390088882571704e-17 remap Changing box ... triclinic box = (-3.6109437 -3.5013704 -6.1876952) to (3.6109437 3.5013704 6.1876952) with tilt (2.6985406e-16 1.8806466e-14 -4.4142909e-17) triclinic box = (-3.6109437 -3.5022423 -6.1876952) to (3.6109437 3.5022423 6.1876952) with tilt (2.6985406e-16 1.8806466e-14 -4.4142909e-17) triclinic box = (-3.6109437 -3.5022423 -6.1892359) to (3.6109437 3.5022423 6.1892359) with tilt (2.6985406e-16 1.8806466e-14 -4.4142909e-17) triclinic box = (-3.6109437 -3.5022423 -6.1892359) to (3.6109437 3.5022423 6.1892359) with tilt (2.6992125e-16 1.8806466e-14 -4.4142909e-17) triclinic box = (-3.6109437 -3.5022423 -6.1892359) to (3.6109437 3.5022423 6.1892359) with tilt (2.6992125e-16 1.8811149e-14 -4.4142909e-17) triclinic box = (-3.6109437 -3.5022423 -6.1892359) to (3.6109437 3.5022423 6.1892359) with tilt (2.6992125e-16 1.8811149e-14 -4.4153901e-17) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29520611 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019283245 estimated relative force accuracy = 5.807092e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.12287797 -3.5048835 -10048.651 -17902.373 -10157.161 1.1118983e-10 1.2186575e-08 -4.9853859e-10 -80.824535 -9917.2478 -17668.268 -10024.339 1.0973583e-10 1.2027214e-08 -4.9201934e-10 Loop time of 7.31e-07 on 1 procs for 0 steps with 48 atoms 273.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20976 ave 20976 max 20976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20976 Ave neighs/atom = 437 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6118426626007518188 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6118426626007518188 3.6118426626007518188 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6118426626007518188 3.6118426626007518188 y final -3.5031141275967785376 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6118426626007518188 3.6118426626007518188 y final -3.5031141275967785376 3.5031141275967785376 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6118426626007518188 3.6118426626007518188 y final -3.5031141275967785376 3.5031141275967785376 z final -6.1907766955361696048 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6118426626007518188 3.6118426626007518188 y final -3.5031141275967785376 3.5031141275967785376 z final -6.1907766955361696048 6.1907766955361696048 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6118426626007518188 3.6118426626007518188 y final -3.5031141275967785376 3.5031141275967785376 z final -6.1907766955361696048 6.1907766955361696048 xy final 2.6998844535331079101e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6118426626007518188 3.6118426626007518188 y final -3.5031141275967785376 3.5031141275967785376 z final -6.1907766955361696048 6.1907766955361696048 xy final 2.6998844535331079101e-16 xz final 1.8815831687268275655e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6118426626007518188 3.6118426626007518188 y final -3.5031141275967785376 3.5031141275967785376 z final -6.1907766955361696048 6.1907766955361696048 xy final 2.6998844535331079101e-16 xz final 1.8815831687268275655e-14 yz final -4.4164892649066891083e-17 remap Changing box ... triclinic box = (-3.6118427 -3.5022423 -6.1892359) to (3.6118427 3.5022423 6.1892359) with tilt (2.6992125e-16 1.8811149e-14 -4.4153901e-17) triclinic box = (-3.6118427 -3.5031141 -6.1892359) to (3.6118427 3.5031141 6.1892359) with tilt (2.6992125e-16 1.8811149e-14 -4.4153901e-17) triclinic box = (-3.6118427 -3.5031141 -6.1907767) to (3.6118427 3.5031141 6.1907767) with tilt (2.6992125e-16 1.8811149e-14 -4.4153901e-17) triclinic box = (-3.6118427 -3.5031141 -6.1907767) to (3.6118427 3.5031141 6.1907767) with tilt (2.6998845e-16 1.8811149e-14 -4.4153901e-17) triclinic box = (-3.6118427 -3.5031141 -6.1907767) to (3.6118427 3.5031141 6.1907767) with tilt (2.6998845e-16 1.8815832e-14 -4.4153901e-17) triclinic box = (-3.6118427 -3.5031141 -6.1907767) to (3.6118427 3.5031141 6.1907767) with tilt (2.6998845e-16 1.8815832e-14 -4.4164893e-17) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29519413 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0001929599 estimated relative force accuracy = 5.8109301e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.13019666 -3.5048028 -10887.691 -18701.357 -11104.797 8.9450381e-11 1.2511306e-08 -5.7961553e-10 -80.822674 -10745.315 -18456.804 -10959.582 8.8280662e-11 1.2347699e-08 -5.7203606e-10 Loop time of 7.61e-07 on 1 procs for 0 steps with 48 atoms 262.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.61e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20976 ave 20976 max 20976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20976 Ave neighs/atom = 437 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.612741578146446475 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.612741578146446475 3.612741578146446475 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.612741578146446475 3.612741578146446475 y final -3.5039859827803518932 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.612741578146446475 3.612741578146446475 y final -3.5039859827803518932 3.5039859827803518932 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.612741578146446475 3.612741578146446475 y final -3.5039859827803518932 3.5039859827803518932 z final -6.1923174562866769577 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.612741578146446475 3.612741578146446475 y final -3.5039859827803518932 3.5039859827803518932 z final -6.1923174562866769577 6.1923174562866769577 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.612741578146446475 3.612741578146446475 y final -3.5039859827803518932 3.5039859827803518932 z final -6.1923174562866769577 6.1923174562866769577 xy final 2.7005564008834151571e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.612741578146446475 3.612741578146446475 y final -3.5039859827803518932 3.5039859827803518932 z final -6.1923174562866769577 6.1923174562866769577 xy final 2.7005564008834151571e-16 xz final 1.8820514572207866445e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.612741578146446475 3.612741578146446475 y final -3.5039859827803518932 3.5039859827803518932 z final -6.1923174562866769577 6.1923174562866769577 xy final 2.7005564008834151571e-16 xz final 1.8820514572207866445e-14 yz final -4.4175884409308077451e-17 remap Changing box ... triclinic box = (-3.6127416 -3.5031141 -6.1907767) to (3.6127416 3.5031141 6.1907767) with tilt (2.6998845e-16 1.8815832e-14 -4.4164893e-17) triclinic box = (-3.6127416 -3.503986 -6.1907767) to (3.6127416 3.503986 6.1907767) with tilt (2.6998845e-16 1.8815832e-14 -4.4164893e-17) triclinic box = (-3.6127416 -3.503986 -6.1923175) to (3.6127416 3.503986 6.1923175) with tilt (2.6998845e-16 1.8815832e-14 -4.4164893e-17) triclinic box = (-3.6127416 -3.503986 -6.1923175) to (3.6127416 3.503986 6.1923175) with tilt (2.7005564e-16 1.8815832e-14 -4.4164893e-17) triclinic box = (-3.6127416 -3.503986 -6.1923175) to (3.6127416 3.503986 6.1923175) with tilt (2.7005564e-16 1.8820515e-14 -4.4164893e-17) triclinic box = (-3.6127416 -3.503986 -6.1923175) to (3.6127416 3.503986 6.1923175) with tilt (2.7005564e-16 1.8820515e-14 -4.4175884e-17) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29518216 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019308743 estimated relative force accuracy = 5.8147705e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.1375246 -3.5047172 -11724.4 -19497.939 -12049.492 7.2284227e-11 1.3015413e-08 -4.8024685e-10 -80.820699 -11571.083 -19242.97 -11891.924 7.1338986e-11 1.2845214e-08 -4.7396679e-10 Loop time of 7.22e-07 on 1 procs for 0 steps with 48 atoms 138.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.22e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20912 ave 20912 max 20912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20912 Ave neighs/atom = 435.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6136404936921406872 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6136404936921406872 3.6136404936921406872 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6136404936921406872 3.6136404936921406872 y final -3.5048578379639243607 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6136404936921406872 3.6136404936921406872 y final -3.5048578379639243607 3.5048578379639243607 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6136404936921406872 3.6136404936921406872 y final -3.5048578379639243607 3.5048578379639243607 z final -6.1938582170371825342 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6136404936921406872 3.6136404936921406872 y final -3.5048578379639243607 3.5048578379639243607 z final -6.1938582170371825342 6.1938582170371825342 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6136404936921406872 3.6136404936921406872 y final -3.5048578379639243607 3.5048578379639243607 z final -6.1938582170371825342 6.1938582170371825342 xy final 2.701228348233721418e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6136404936921406872 3.6136404936921406872 y final -3.5048578379639243607 3.5048578379639243607 z final -6.1938582170371825342 6.1938582170371825342 xy final 2.701228348233721418e-16 xz final 1.8825197457147454079e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6136404936921406872 3.6136404936921406872 y final -3.5048578379639243607 3.5048578379639243607 z final -6.1938582170371825342 6.1938582170371825342 xy final 2.701228348233721418e-16 xz final 1.8825197457147454079e-14 yz final -4.4186876169549251494e-17 remap Changing box ... triclinic box = (-3.6136405 -3.503986 -6.1923175) to (3.6136405 3.503986 6.1923175) with tilt (2.7005564e-16 1.8820515e-14 -4.4175884e-17) triclinic box = (-3.6136405 -3.5048578 -6.1923175) to (3.6136405 3.5048578 6.1923175) with tilt (2.7005564e-16 1.8820515e-14 -4.4175884e-17) triclinic box = (-3.6136405 -3.5048578 -6.1938582) to (3.6136405 3.5048578 6.1938582) with tilt (2.7005564e-16 1.8820515e-14 -4.4175884e-17) triclinic box = (-3.6136405 -3.5048578 -6.1938582) to (3.6136405 3.5048578 6.1938582) with tilt (2.7012283e-16 1.8820515e-14 -4.4175884e-17) triclinic box = (-3.6136405 -3.5048578 -6.1938582) to (3.6136405 3.5048578 6.1938582) with tilt (2.7012283e-16 1.8825197e-14 -4.4175884e-17) triclinic box = (-3.6136405 -3.5048578 -6.1938582) to (3.6136405 3.5048578 6.1938582) with tilt (2.7012283e-16 1.8825197e-14 -4.4186876e-17) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29517019 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019321504 estimated relative force accuracy = 5.8186135e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.14486414 -3.5046243 -12557.315 -20292.068 -12991.229 2.3698761e-11 1.3370845e-08 -2.3793305e-10 -80.818557 -12393.106 -20026.714 -12821.347 2.3388859e-11 1.3195998e-08 -2.3482166e-10 Loop time of 7.92e-07 on 1 procs for 0 steps with 48 atoms 126.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.92e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20880 ave 20880 max 20880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20880 Ave neighs/atom = 435 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop print "=============== Isotropic scan result =========================" =============== Isotropic scan result ========================= print "Minumum pressure ${minpress} found at scale ${argminscale} at step number ${argminstep}" Minumum pressure 365.58997545178891642 found at scale 1.0007500000000000284 at step number 3 change_box all x final $(v_argminscale*v_xlo_orig) $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -3.5983589294153337512 $(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 -3.5983589294153337512 3.5983589294153337512 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 -3.5983589294153337512 3.5983589294153337512 y final -3.4900362998431821993 $(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 -3.5983589294153337512 3.5983589294153337512 y final -3.4900362998431821993 3.4900362998431821993 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 -3.5983589294153337512 3.5983589294153337512 y final -3.4900362998431821993 3.4900362998431821993 z final -6.1676652842785681941 $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -3.5983589294153337512 3.5983589294153337512 y final -3.4900362998431821993 3.4900362998431821993 z final -6.1676652842785681941 6.1676652842785681941 xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -3.5983589294153337512 3.5983589294153337512 y final -3.4900362998431821993 3.4900362998431821993 z final -6.1676652842785681941 6.1676652842785681941 xy final 2.6898052432785046283e-16 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -3.5983589294153337512 3.5983589294153337512 y final -3.4900362998431821993 3.4900362998431821993 z final -6.1676652842785681941 6.1676652842785681941 xy final 2.6898052432785046283e-16 xz final 1.8745588413174442213e-14 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -3.5983589294153337512 3.5983589294153337512 y final -3.4900362998431821993 3.4900362998431821993 z final -6.1676652842785681941 6.1676652842785681941 xy final 2.6898052432785046283e-16 xz final 1.8745588413174442213e-14 yz final -4.4000016245449175675e-17 remap Changing box ... triclinic box = (-3.5983589 -3.5048578 -6.1938582) to (3.5983589 3.5048578 6.1938582) with tilt (2.7012283e-16 1.8825197e-14 -4.4186876e-17) triclinic box = (-3.5983589 -3.4900363 -6.1938582) to (3.5983589 3.4900363 6.1938582) with tilt (2.7012283e-16 1.8825197e-14 -4.4186876e-17) triclinic box = (-3.5983589 -3.4900363 -6.1676653) to (3.5983589 3.4900363 6.1676653) with tilt (2.7012283e-16 1.8825197e-14 -4.4186876e-17) triclinic box = (-3.5983589 -3.4900363 -6.1676653) to (3.5983589 3.4900363 6.1676653) with tilt (2.6898052e-16 1.8825197e-14 -4.4186876e-17) triclinic box = (-3.5983589 -3.4900363 -6.1676653) to (3.5983589 3.4900363 6.1676653) with tilt (2.6898052e-16 1.8745588e-14 -4.4186876e-17) triclinic box = (-3.5983589 -3.4900363 -6.1676653) to (3.5983589 3.4900363 6.1676653) with tilt (2.6898052e-16 1.8745588e-14 -4.4000016e-17) # 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) = 0.29537377 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019105672 estimated relative force accuracy = 5.7536164e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.53 | 10.53 | 10.53 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0 -3.5054721 1948.3898 -6479.963 3420.2711 7.5882076e-11 1.3561859e-08 -4.1372666e-10 -80.838107 1922.9112 -6395.2263 3375.5452 7.4889786e-11 1.3384514e-08 -4.0831647e-10 487 0 -3.5055591 455.84883 -2603.8654 1584.0004 2.1774338e-12 1.4591612e-08 -2.4006519e-10 -80.840115 449.88781 -2569.8153 1563.2868 2.1489601e-12 1.4400802e-08 -2.3692593e-10 Loop time of 0.0702899 on 1 procs for 21 steps with 48 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -80.8381073592702 -80.8401149047539 -80.8401149047539 Force two-norm initial, final = 67.482322 27.345821 Force max component initial, final = 57.793238 23.255398 Final line search alpha, max atom move = 5.2491174e-10 1.2207031e-08 Iterations, force evaluations = 21 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023373 | 0.023373 | 0.023373 | 0.0 | 33.25 Bond | 0.00020162 | 0.00020162 | 0.00020162 | 0.0 | 0.29 Kspace | 0.015471 | 0.015471 | 0.015471 | 0.0 | 22.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00080897 | 0.00080897 | 0.00080897 | 0.0 | 1.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.787e-05 | 1.787e-05 | 1.787e-05 | 0.0 | 0.03 Other | | 0.03042 | | | 43.27 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21344 ave 21344 max 21344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21344 Ave neighs/atom = 444.66667 Ave special neighs/atom = 3.3333333 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) = 0.29536122 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019130583 estimated relative force accuracy = 5.7611182e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 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) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 487 0.05017922 -3.5055591 455.82886 -2603.8648 1549.4722 8.5532146e-11 1.4930943e-08 3.3952853e-11 -80.840115 449.86811 -2569.8148 1529.2102 8.4413665e-11 1.4735695e-08 3.3508861e-11 569 0.0015185727 -3.5055829 1537.3998 -3233.2144 3329.4912 1.0576396e-10 -1.1547682e-09 1.5279069e-10 -80.840664 1517.2956 -3190.9345 3285.9523 1.0438091e-10 -1.1396676e-09 1.5079269e-10 Loop time of 0.0681455 on 1 procs for 82 steps with 48 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -80.8401149134217 -80.8406624392482 -80.8406638936422 Force two-norm initial, final = 5.9686746 0.22825701 Force max component initial, final = 1.1571603 0.035019118 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 82 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039392 | 0.039392 | 0.039392 | 0.0 | 57.81 Bond | 0.00031751 | 0.00031751 | 0.00031751 | 0.0 | 0.47 Kspace | 0.026684 | 0.026684 | 0.026684 | 0.0 | 39.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014299 | 0.0014299 | 0.0014299 | 0.0 | 2.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003216 | | | 0.47 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21344 ave 21344 max 21344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21344 Ave neighs/atom = 444.66667 Ave special neighs/atom = 3.3333333 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 -3.5999101008240779187 variable xhi_orig string $(xhi) variable xhi_orig string 3.5999101008240779187 variable ylo_orig string $(ylo) variable ylo_orig string -3.4839914479082203513 variable yhi_orig string $(yhi) variable yhi_orig string 3.4839914479082203513 variable zlo_orig string $(zlo) variable zlo_orig string -6.173541075124905575 variable zhi_orig string $(zhi) variable zhi_orig string 6.173541075124905575 variable xy_orig string $(xy) variable xy_orig string 1.4974972692093385942e-16 variable xz_orig string $(xz) variable xz_orig string 4.1700005131090779105e-14 variable yz_orig string $(yz) variable yz_orig string -9.881609813440309267e-16 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 -3.5819105503199573093 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5819105503199573093 3.5819105503199573093 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5819105503199573093 3.5819105503199573093 y final -3.4665714906686790897 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5819105503199573093 3.5819105503199573093 y final -3.4665714906686790897 3.4665714906686790897 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5819105503199573093 3.5819105503199573093 y final -3.4665714906686790897 3.4665714906686790897 z final -6.1426733697492812425 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5819105503199573093 3.5819105503199573093 y final -3.4665714906686790897 3.4665714906686790897 z final -6.1426733697492812425 6.1426733697492812425 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5819105503199573093 3.5819105503199573093 y final -3.4665714906686790897 3.4665714906686790897 z final -6.1426733697492812425 6.1426733697492812425 xy final 1.4900097828632918125e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5819105503199573093 3.5819105503199573093 y final -3.4665714906686790897 3.4665714906686790897 z final -6.1426733697492812425 6.1426733697492812425 xy final 1.4900097828632918125e-16 xz final 4.1491505105435326282e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5819105503199573093 3.5819105503199573093 y final -3.4665714906686790897 3.4665714906686790897 z final -6.1426733697492812425 6.1426733697492812425 xy final 1.4900097828632918125e-16 xz final 4.1491505105435326282e-14 yz final -9.8322017643731068134e-16 remap Changing box ... triclinic box = (-3.5819106 -3.4839914 -6.1735411) to (3.5819106 3.4839914 6.1735411) with tilt (1.4974973e-16 4.1700005e-14 -9.8816098e-16) triclinic box = (-3.5819106 -3.4665715 -6.1735411) to (3.5819106 3.4665715 6.1735411) with tilt (1.4974973e-16 4.1700005e-14 -9.8816098e-16) triclinic box = (-3.5819106 -3.4665715 -6.1426734) to (3.5819106 3.4665715 6.1426734) with tilt (1.4974973e-16 4.1700005e-14 -9.8816098e-16) triclinic box = (-3.5819106 -3.4665715 -6.1426734) to (3.5819106 3.4665715 6.1426734) with tilt (1.4900098e-16 4.1700005e-14 -9.8816098e-16) triclinic box = (-3.5819106 -3.4665715 -6.1426734) to (3.5819106 3.4665715 6.1426734) with tilt (1.4900098e-16 4.1491505e-14 -9.8816098e-16) triclinic box = (-3.5819106 -3.4665715 -6.1426734) to (3.5819106 3.4665715 6.1426734) with tilt (1.4900098e-16 4.1491505e-14 -9.8322018e-16) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29560117 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0001887902 estimated relative force accuracy = 5.6853609e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.13979163 -3.5044635 19491.948 14055.537 23735.335 3.165384e-10 -5.7655794e-10 6.1431661e-10 -80.814848 19237.057 13871.736 23424.955 3.1239911e-10 -5.6901844e-10 6.0628336e-10 Loop time of 1.011e-06 on 1 procs for 0 steps with 48 atoms 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.011e-06 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21520 ave 21520 max 21520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21520 Ave neighs/atom = 448.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 18844.582453545539465 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 -3.5828105278451634064 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5828105278451634064 3.5828105278451634064 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5828105278451634064 3.5828105278451634064 y final -3.467442488530656064 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5828105278451634064 3.5828105278451634064 y final -3.467442488530656064 3.467442488530656064 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5828105278451634064 3.5828105278451634064 y final -3.467442488530656064 3.467442488530656064 z final -6.1442167550180624147 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5828105278451634064 3.5828105278451634064 y final -3.467442488530656064 3.467442488530656064 z final -6.1442167550180624147 6.1442167550180624147 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5828105278451634064 3.5828105278451634064 y final -3.467442488530656064 3.467442488530656064 z final -6.1442167550180624147 6.1442167550180624147 xy final 1.4903841571805942255e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5828105278451634064 3.5828105278451634064 y final -3.467442488530656064 3.467442488530656064 z final -6.1442167550180624147 6.1442167550180624147 xy final 1.4903841571805942255e-16 xz final 4.1501930106718093559e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5828105278451634064 3.5828105278451634064 y final -3.467442488530656064 3.467442488530656064 z final -6.1442167550180624147 6.1442167550180624147 xy final 1.4903841571805942255e-16 xz final 4.1501930106718093559e-14 yz final -9.8346721668264671333e-16 remap Changing box ... triclinic box = (-3.5828105 -3.4665715 -6.1426734) to (3.5828105 3.4665715 6.1426734) with tilt (1.4900098e-16 4.1491505e-14 -9.8322018e-16) triclinic box = (-3.5828105 -3.4674425 -6.1426734) to (3.5828105 3.4674425 6.1426734) with tilt (1.4900098e-16 4.1491505e-14 -9.8322018e-16) triclinic box = (-3.5828105 -3.4674425 -6.1442168) to (3.5828105 3.4674425 6.1442168) with tilt (1.4900098e-16 4.1491505e-14 -9.8322018e-16) triclinic box = (-3.5828105 -3.4674425 -6.1442168) to (3.5828105 3.4674425 6.1442168) with tilt (1.4903842e-16 4.1491505e-14 -9.8322018e-16) triclinic box = (-3.5828105 -3.4674425 -6.1442168) to (3.5828105 3.4674425 6.1442168) with tilt (1.4903842e-16 4.150193e-14 -9.8322018e-16) triclinic box = (-3.5828105 -3.4674425 -6.1442168) to (3.5828105 3.4674425 6.1442168) with tilt (1.4903842e-16 4.150193e-14 -9.8346722e-16) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29558917 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018891521 estimated relative force accuracy = 5.6891255e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.13290646 -3.5045743 18568.012 13166.299 22683 3.3065233e-10 2.5279867e-10 1.3127899e-09 -80.817404 18325.203 12994.127 22386.38 3.2632848e-10 2.4949289e-10 1.2956229e-09 Loop time of 7.31e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21520 ave 21520 max 21520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21520 Ave neighs/atom = 448.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 17901.903373934426781 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 -3.5837105053703699475 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5837105053703699475 3.5837105053703699475 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5837105053703699475 3.5837105053703699475 y final -3.4683134863926334823 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5837105053703699475 3.5837105053703699475 y final -3.4683134863926334823 3.4683134863926334823 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5837105053703699475 3.5837105053703699475 y final -3.4683134863926334823 3.4683134863926334823 z final -6.1457601402868435869 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5837105053703699475 3.5837105053703699475 y final -3.4683134863926334823 3.4683134863926334823 z final -6.1457601402868435869 6.1457601402868435869 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5837105053703699475 3.5837105053703699475 y final -3.4683134863926334823 3.4683134863926334823 z final -6.1457601402868435869 6.1457601402868435869 xy final 1.4907585314978966385e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5837105053703699475 3.5837105053703699475 y final -3.4683134863926334823 3.4683134863926334823 z final -6.1457601402868435869 6.1457601402868435869 xy final 1.4907585314978966385e-16 xz final 4.1512355108000873458e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5837105053703699475 3.5837105053703699475 y final -3.4683134863926334823 3.4683134863926334823 z final -6.1457601402868435869 6.1457601402868435869 xy final 1.4907585314978966385e-16 xz final 4.1512355108000873458e-14 yz final -9.8371425692798274532e-16 remap Changing box ... triclinic box = (-3.5837105 -3.4674425 -6.1442168) to (3.5837105 3.4674425 6.1442168) with tilt (1.4903842e-16 4.150193e-14 -9.8346722e-16) triclinic box = (-3.5837105 -3.4683135 -6.1442168) to (3.5837105 3.4683135 6.1442168) with tilt (1.4903842e-16 4.150193e-14 -9.8346722e-16) triclinic box = (-3.5837105 -3.4683135 -6.1457601) to (3.5837105 3.4683135 6.1457601) with tilt (1.4903842e-16 4.150193e-14 -9.8346722e-16) triclinic box = (-3.5837105 -3.4683135 -6.1457601) to (3.5837105 3.4683135 6.1457601) with tilt (1.4907585e-16 4.150193e-14 -9.8346722e-16) triclinic box = (-3.5837105 -3.4683135 -6.1457601) to (3.5837105 3.4683135 6.1457601) with tilt (1.4907585e-16 4.1512355e-14 -9.8346722e-16) triclinic box = (-3.5837105 -3.4683135 -6.1457601) to (3.5837105 3.4683135 6.1457601) with tilt (1.4907585e-16 4.1512355e-14 -9.8371426e-16) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29557717 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0001890403 estimated relative force accuracy = 5.6928925e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.12600994 -3.5046799 17646.904 12279.615 21633.918 5.0078067e-10 9.3043536e-10 1.4874538e-09 -80.81984 17416.14 12119.038 21351.017 4.942321e-10 9.1826831e-10 1.4680028e-09 Loop time of 8.12e-07 on 1 procs for 0 steps with 48 atoms 123.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.12e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21520 ave 21520 max 21520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21520 Ave neighs/atom = 448.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 16962.065081970697065 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 -3.5846104828955756005 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5846104828955756005 3.5846104828955756005 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5846104828955756005 3.5846104828955756005 y final -3.4691844842546104566 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5846104828955756005 3.5846104828955756005 y final -3.4691844842546104566 3.4691844842546104566 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5846104828955756005 3.5846104828955756005 y final -3.4691844842546104566 3.4691844842546104566 z final -6.1473035255556247591 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5846104828955756005 3.5846104828955756005 y final -3.4691844842546104566 3.4691844842546104566 z final -6.1473035255556247591 6.1473035255556247591 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5846104828955756005 3.5846104828955756005 y final -3.4691844842546104566 3.4691844842546104566 z final -6.1473035255556247591 6.1473035255556247591 xy final 1.4911329058151990516e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5846104828955756005 3.5846104828955756005 y final -3.4691844842546104566 3.4691844842546104566 z final -6.1473035255556247591 6.1473035255556247591 xy final 1.4911329058151990516e-16 xz final 4.1522780109283647045e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5846104828955756005 3.5846104828955756005 y final -3.4691844842546104566 3.4691844842546104566 z final -6.1473035255556247591 6.1473035255556247591 xy final 1.4911329058151990516e-16 xz final 4.1522780109283647045e-14 yz final -9.8396129717331877731e-16 remap Changing box ... triclinic box = (-3.5846105 -3.4683135 -6.1457601) to (3.5846105 3.4683135 6.1457601) with tilt (1.4907585e-16 4.1512355e-14 -9.8371426e-16) triclinic box = (-3.5846105 -3.4691845 -6.1457601) to (3.5846105 3.4691845 6.1457601) with tilt (1.4907585e-16 4.1512355e-14 -9.8371426e-16) triclinic box = (-3.5846105 -3.4691845 -6.1473035) to (3.5846105 3.4691845 6.1473035) with tilt (1.4907585e-16 4.1512355e-14 -9.8371426e-16) triclinic box = (-3.5846105 -3.4691845 -6.1473035) to (3.5846105 3.4691845 6.1473035) with tilt (1.4911329e-16 4.1512355e-14 -9.8371426e-16) triclinic box = (-3.5846105 -3.4691845 -6.1473035) to (3.5846105 3.4691845 6.1473035) with tilt (1.4911329e-16 4.152278e-14 -9.8371426e-16) triclinic box = (-3.5846105 -3.4691845 -6.1473035) to (3.5846105 3.4691845 6.1473035) with tilt (1.4911329e-16 4.152278e-14 -9.839613e-16) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29556517 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018916547 estimated relative force accuracy = 5.696662e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.11910733 -3.5047656 16734.057 11398.309 20592.541 6.7966174e-10 1.4329822e-09 1.6829071e-09 -80.821816 16515.23 11249.256 20323.258 6.7077398e-10 1.4142435e-09 1.6609002e-09 Loop time of 7.81e-07 on 1 procs for 0 steps with 48 atoms 128.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.81e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21520 ave 21520 max 21520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21520 Ave neighs/atom = 448.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 16029.248069722898435 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 -3.5855104604207816976 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5855104604207816976 3.5855104604207816976 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5855104604207816976 3.5855104604207816976 y final -3.4700554821165874309 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5855104604207816976 3.5855104604207816976 y final -3.4700554821165874309 3.4700554821165874309 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5855104604207816976 3.5855104604207816976 y final -3.4700554821165874309 3.4700554821165874309 z final -6.1488469108244059314 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5855104604207816976 3.5855104604207816976 y final -3.4700554821165874309 3.4700554821165874309 z final -6.1488469108244059314 6.1488469108244059314 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5855104604207816976 3.5855104604207816976 y final -3.4700554821165874309 3.4700554821165874309 z final -6.1488469108244059314 6.1488469108244059314 xy final 1.4915072801325012181e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5855104604207816976 3.5855104604207816976 y final -3.4700554821165874309 3.4700554821165874309 z final -6.1488469108244059314 6.1488469108244059314 xy final 1.4915072801325012181e-16 xz final 4.1533205110566414322e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5855104604207816976 3.5855104604207816976 y final -3.4700554821165874309 3.4700554821165874309 z final -6.1488469108244059314 6.1488469108244059314 xy final 1.4915072801325012181e-16 xz final 4.1533205110566414322e-14 yz final -9.842083374186548093e-16 remap Changing box ... triclinic box = (-3.5855105 -3.4691845 -6.1473035) to (3.5855105 3.4691845 6.1473035) with tilt (1.4911329e-16 4.152278e-14 -9.839613e-16) triclinic box = (-3.5855105 -3.4700555 -6.1473035) to (3.5855105 3.4700555 6.1473035) with tilt (1.4911329e-16 4.152278e-14 -9.839613e-16) triclinic box = (-3.5855105 -3.4700555 -6.1488469) to (3.5855105 3.4700555 6.1488469) with tilt (1.4911329e-16 4.152278e-14 -9.839613e-16) triclinic box = (-3.5855105 -3.4700555 -6.1488469) to (3.5855105 3.4700555 6.1488469) with tilt (1.4915073e-16 4.152278e-14 -9.839613e-16) triclinic box = (-3.5855105 -3.4700555 -6.1488469) to (3.5855105 3.4700555 6.1488469) with tilt (1.4915073e-16 4.1533205e-14 -9.839613e-16) triclinic box = (-3.5855105 -3.4700555 -6.1488469) to (3.5855105 3.4700555 6.1488469) with tilt (1.4915073e-16 4.1533205e-14 -9.8420834e-16) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29555317 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018929072 estimated relative force accuracy = 5.7004339e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.11218899 -3.5048599 15818.445 10516.807 19550.24 7.9234023e-10 1.5714912e-09 1.7903767e-09 -80.823989 15611.591 10379.282 19294.587 7.8197901e-10 1.5509412e-09 1.7669644e-09 Loop time of 7.32e-07 on 1 procs for 0 steps with 48 atoms 136.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.32e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21520 ave 21520 max 21520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21520 Ave neighs/atom = 448.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 15095.153395891131368 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 -3.5864104379459873506 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5864104379459873506 3.5864104379459873506 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5864104379459873506 3.5864104379459873506 y final -3.4709264799785644051 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5864104379459873506 3.5864104379459873506 y final -3.4709264799785644051 3.4709264799785644051 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5864104379459873506 3.5864104379459873506 y final -3.4709264799785644051 3.4709264799785644051 z final -6.1503902960931871036 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5864104379459873506 3.5864104379459873506 y final -3.4709264799785644051 3.4709264799785644051 z final -6.1503902960931871036 6.1503902960931871036 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5864104379459873506 3.5864104379459873506 y final -3.4709264799785644051 3.4709264799785644051 z final -6.1503902960931871036 6.1503902960931871036 xy final 1.4918816544498036311e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5864104379459873506 3.5864104379459873506 y final -3.4709264799785644051 3.4709264799785644051 z final -6.1503902960931871036 6.1503902960931871036 xy final 1.4918816544498036311e-16 xz final 4.154363011184918791e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5864104379459873506 3.5864104379459873506 y final -3.4709264799785644051 3.4709264799785644051 z final -6.1503902960931871036 6.1503902960931871036 xy final 1.4918816544498036311e-16 xz final 4.154363011184918791e-14 yz final -9.8445537766399084129e-16 remap Changing box ... triclinic box = (-3.5864104 -3.4700555 -6.1488469) to (3.5864104 3.4700555 6.1488469) with tilt (1.4915073e-16 4.1533205e-14 -9.8420834e-16) triclinic box = (-3.5864104 -3.4709265 -6.1488469) to (3.5864104 3.4709265 6.1488469) with tilt (1.4915073e-16 4.1533205e-14 -9.8420834e-16) triclinic box = (-3.5864104 -3.4709265 -6.1503903) to (3.5864104 3.4709265 6.1503903) with tilt (1.4915073e-16 4.1533205e-14 -9.8420834e-16) triclinic box = (-3.5864104 -3.4709265 -6.1503903) to (3.5864104 3.4709265 6.1503903) with tilt (1.4918817e-16 4.1533205e-14 -9.8420834e-16) triclinic box = (-3.5864104 -3.4709265 -6.1503903) to (3.5864104 3.4709265 6.1503903) with tilt (1.4918817e-16 4.154363e-14 -9.8420834e-16) triclinic box = (-3.5864104 -3.4709265 -6.1503903) to (3.5864104 3.4709265 6.1503903) with tilt (1.4918817e-16 4.154363e-14 -9.8445538e-16) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29554117 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018941606 estimated relative force accuracy = 5.7042083e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.10525821 -3.5049481 14905.551 9637.9088 18511.368 9.2692373e-10 2.030091e-09 1.8636937e-09 -80.826023 14710.635 9511.8764 18269.3 9.148026e-10 2.0035441e-09 1.8393227e-09 Loop time of 7.11e-07 on 1 procs for 0 steps with 48 atoms 281.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21520 ave 21520 max 21520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21520 Ave neighs/atom = 448.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 14163.937080980778774 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 -3.5873104154711938918 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5873104154711938918 3.5873104154711938918 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5873104154711938918 3.5873104154711938918 y final -3.4717974778405418235 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5873104154711938918 3.5873104154711938918 y final -3.4717974778405418235 3.4717974778405418235 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5873104154711938918 3.5873104154711938918 y final -3.4717974778405418235 3.4717974778405418235 z final -6.151933681361969164 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5873104154711938918 3.5873104154711938918 y final -3.4717974778405418235 3.4717974778405418235 z final -6.151933681361969164 6.151933681361969164 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5873104154711938918 3.5873104154711938918 y final -3.4717974778405418235 3.4717974778405418235 z final -6.151933681361969164 6.151933681361969164 xy final 1.4922560287671060442e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5873104154711938918 3.5873104154711938918 y final -3.4717974778405418235 3.4717974778405418235 z final -6.151933681361969164 6.151933681361969164 xy final 1.4922560287671060442e-16 xz final 4.1554055113131961498e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5873104154711938918 3.5873104154711938918 y final -3.4717974778405418235 3.4717974778405418235 z final -6.151933681361969164 6.151933681361969164 xy final 1.4922560287671060442e-16 xz final 4.1554055113131961498e-14 yz final -9.8470241790932687328e-16 remap Changing box ... triclinic box = (-3.5873104 -3.4709265 -6.1503903) to (3.5873104 3.4709265 6.1503903) with tilt (1.4918817e-16 4.154363e-14 -9.8445538e-16) triclinic box = (-3.5873104 -3.4717975 -6.1503903) to (3.5873104 3.4717975 6.1503903) with tilt (1.4918817e-16 4.154363e-14 -9.8445538e-16) triclinic box = (-3.5873104 -3.4717975 -6.1519337) to (3.5873104 3.4717975 6.1519337) with tilt (1.4918817e-16 4.154363e-14 -9.8445538e-16) triclinic box = (-3.5873104 -3.4717975 -6.1519337) to (3.5873104 3.4717975 6.1519337) with tilt (1.492256e-16 4.154363e-14 -9.8445538e-16) triclinic box = (-3.5873104 -3.4717975 -6.1519337) to (3.5873104 3.4717975 6.1519337) with tilt (1.492256e-16 4.1554055e-14 -9.8445538e-16) triclinic box = (-3.5873104 -3.4717975 -6.1519337) to (3.5873104 3.4717975 6.1519337) with tilt (1.492256e-16 4.1554055e-14 -9.8470242e-16) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29552917 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018954147 estimated relative force accuracy = 5.7079851e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.098317144 -3.5050315 13995.158 8761.8754 17475.683 1.0143159e-09 2.7771405e-09 2.0754441e-09 -80.827947 13812.147 8647.2987 17247.158 1.0010519e-09 2.7408246e-09 2.0483041e-09 Loop time of 7.61e-07 on 1 procs for 0 steps with 48 atoms 262.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.61e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21520 ave 21520 max 21520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21520 Ave neighs/atom = 448.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 13235.534596555715325 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 -3.5882103929963995448 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5882103929963995448 3.5882103929963995448 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5882103929963995448 3.5882103929963995448 y final -3.4726684757025187977 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5882103929963995448 3.5882103929963995448 y final -3.4726684757025187977 3.4726684757025187977 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5882103929963995448 3.5882103929963995448 y final -3.4726684757025187977 3.4726684757025187977 z final -6.153477066630749448 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5882103929963995448 3.5882103929963995448 y final -3.4726684757025187977 3.4726684757025187977 z final -6.153477066630749448 6.153477066630749448 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5882103929963995448 3.5882103929963995448 y final -3.4726684757025187977 3.4726684757025187977 z final -6.153477066630749448 6.153477066630749448 xy final 1.4926304030844082107e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5882103929963995448 3.5882103929963995448 y final -3.4726684757025187977 3.4726684757025187977 z final -6.153477066630749448 6.153477066630749448 xy final 1.4926304030844082107e-16 xz final 4.1564480114414735085e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5882103929963995448 3.5882103929963995448 y final -3.4726684757025187977 3.4726684757025187977 z final -6.153477066630749448 6.153477066630749448 xy final 1.4926304030844082107e-16 xz final 4.1564480114414735085e-14 yz final -9.8494945815466290527e-16 remap Changing box ... triclinic box = (-3.5882104 -3.4717975 -6.1519337) to (3.5882104 3.4717975 6.1519337) with tilt (1.492256e-16 4.1554055e-14 -9.8470242e-16) triclinic box = (-3.5882104 -3.4726685 -6.1519337) to (3.5882104 3.4726685 6.1519337) with tilt (1.492256e-16 4.1554055e-14 -9.8470242e-16) triclinic box = (-3.5882104 -3.4726685 -6.1534771) to (3.5882104 3.4726685 6.1534771) with tilt (1.492256e-16 4.1554055e-14 -9.8470242e-16) triclinic box = (-3.5882104 -3.4726685 -6.1534771) to (3.5882104 3.4726685 6.1534771) with tilt (1.4926304e-16 4.1554055e-14 -9.8470242e-16) triclinic box = (-3.5882104 -3.4726685 -6.1534771) to (3.5882104 3.4726685 6.1534771) with tilt (1.4926304e-16 4.156448e-14 -9.8470242e-16) triclinic box = (-3.5882104 -3.4726685 -6.1534771) to (3.5882104 3.4726685 6.1534771) with tilt (1.4926304e-16 4.156448e-14 -9.8494946e-16) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29551717 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018966697 estimated relative force accuracy = 5.7117644e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.091365281 -3.505109 13087.77 7888.0455 16443.563 1.1079078e-09 3.8863954e-09 2.2356241e-09 -80.829734 12916.625 7784.8956 16228.535 1.09342e-09 3.8355741e-09 2.2063895e-09 Loop time of 7.12e-07 on 1 procs for 0 steps with 48 atoms 140.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.12e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21520 ave 21520 max 21520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21520 Ave neighs/atom = 448.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 12310.018448086782882 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 -3.5891103705216056419 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5891103705216056419 3.5891103705216056419 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5891103705216056419 3.5891103705216056419 y final -3.473539473564495772 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5891103705216056419 3.5891103705216056419 y final -3.473539473564495772 3.473539473564495772 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5891103705216056419 3.5891103705216056419 y final -3.473539473564495772 3.473539473564495772 z final -6.1550204518995306202 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5891103705216056419 3.5891103705216056419 y final -3.473539473564495772 3.473539473564495772 z final -6.1550204518995306202 6.1550204518995306202 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5891103705216056419 3.5891103705216056419 y final -3.473539473564495772 3.473539473564495772 z final -6.1550204518995306202 6.1550204518995306202 xy final 1.4930047774017106237e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5891103705216056419 3.5891103705216056419 y final -3.473539473564495772 3.473539473564495772 z final -6.1550204518995306202 6.1550204518995306202 xy final 1.4930047774017106237e-16 xz final 4.1574905115697508673e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5891103705216056419 3.5891103705216056419 y final -3.473539473564495772 3.473539473564495772 z final -6.1550204518995306202 6.1550204518995306202 xy final 1.4930047774017106237e-16 xz final 4.1574905115697508673e-14 yz final -9.8519649839999874004e-16 remap Changing box ... triclinic box = (-3.5891104 -3.4726685 -6.1534771) to (3.5891104 3.4726685 6.1534771) with tilt (1.4926304e-16 4.156448e-14 -9.8494946e-16) triclinic box = (-3.5891104 -3.4735395 -6.1534771) to (3.5891104 3.4735395 6.1534771) with tilt (1.4926304e-16 4.156448e-14 -9.8494946e-16) triclinic box = (-3.5891104 -3.4735395 -6.1550205) to (3.5891104 3.4735395 6.1550205) with tilt (1.4926304e-16 4.156448e-14 -9.8494946e-16) triclinic box = (-3.5891104 -3.4735395 -6.1550205) to (3.5891104 3.4735395 6.1550205) with tilt (1.4930048e-16 4.156448e-14 -9.8494946e-16) triclinic box = (-3.5891104 -3.4735395 -6.1550205) to (3.5891104 3.4735395 6.1550205) with tilt (1.4930048e-16 4.1574905e-14 -9.8494946e-16) triclinic box = (-3.5891104 -3.4735395 -6.1550205) to (3.5891104 3.4735395 6.1550205) with tilt (1.4930048e-16 4.1574905e-14 -9.851965e-16) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29550517 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018979254 estimated relative force accuracy = 5.7155461e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.084401574 -3.50518 12183.127 7017.0846 15414.625 1.0698458e-09 4.834768e-09 2.7550166e-09 -80.831372 12023.811 6925.3241 15213.053 1.0558557e-09 4.7715451e-09 2.71899e-09 Loop time of 7.12e-07 on 1 procs for 0 steps with 48 atoms 140.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.12e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21488 ave 21488 max 21488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21488 Ave neighs/atom = 447.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11387.395982304049539 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 -3.590010348046811739 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.590010348046811739 3.590010348046811739 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.590010348046811739 3.590010348046811739 y final -3.4744104714264727463 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.590010348046811739 3.590010348046811739 y final -3.4744104714264727463 3.4744104714264727463 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.590010348046811739 3.590010348046811739 y final -3.4744104714264727463 3.4744104714264727463 z final -6.1565638371683117924 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.590010348046811739 3.590010348046811739 y final -3.4744104714264727463 3.4744104714264727463 z final -6.1565638371683117924 6.1565638371683117924 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.590010348046811739 3.590010348046811739 y final -3.4744104714264727463 3.4744104714264727463 z final -6.1565638371683117924 6.1565638371683117924 xy final 1.4933791517190127903e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.590010348046811739 3.590010348046811739 y final -3.4744104714264727463 3.4744104714264727463 z final -6.1565638371683117924 6.1565638371683117924 xy final 1.4933791517190127903e-16 xz final 4.158533011698027595e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.590010348046811739 3.590010348046811739 y final -3.4744104714264727463 3.4744104714264727463 z final -6.1565638371683117924 6.1565638371683117924 xy final 1.4933791517190127903e-16 xz final 4.158533011698027595e-14 yz final -9.8544353864533477203e-16 remap Changing box ... triclinic box = (-3.5900103 -3.4735395 -6.1550205) to (3.5900103 3.4735395 6.1550205) with tilt (1.4930048e-16 4.1574905e-14 -9.851965e-16) triclinic box = (-3.5900103 -3.4744105 -6.1550205) to (3.5900103 3.4744105 6.1550205) with tilt (1.4930048e-16 4.1574905e-14 -9.851965e-16) triclinic box = (-3.5900103 -3.4744105 -6.1565638) to (3.5900103 3.4744105 6.1565638) with tilt (1.4930048e-16 4.1574905e-14 -9.851965e-16) triclinic box = (-3.5900103 -3.4744105 -6.1565638) to (3.5900103 3.4744105 6.1565638) with tilt (1.4933792e-16 4.1574905e-14 -9.851965e-16) triclinic box = (-3.5900103 -3.4744105 -6.1565638) to (3.5900103 3.4744105 6.1565638) with tilt (1.4933792e-16 4.158533e-14 -9.851965e-16) triclinic box = (-3.5900103 -3.4744105 -6.1565638) to (3.5900103 3.4744105 6.1565638) with tilt (1.4933792e-16 4.158533e-14 -9.8544354e-16) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29549317 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0001899182 estimated relative force accuracy = 5.7193303e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.077427591 -3.5052469 11280.798 6148.5212 14388.902 1.151627e-09 6.0598215e-09 3.1553113e-09 -80.832914 11133.282 6068.1186 14200.742 1.1365675e-09 5.9805788e-09 3.1140501e-09 Loop time of 9.22e-07 on 1 procs for 0 steps with 48 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 | | 9.22e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21472 ave 21472 max 21472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21472 Ave neighs/atom = 447.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10467.380944001568423 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 -3.590910325572017836 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.590910325572017836 3.590910325572017836 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.590910325572017836 3.590910325572017836 y final -3.4752814692884501646 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.590910325572017836 3.590910325572017836 y final -3.4752814692884501646 3.4752814692884501646 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.590910325572017836 3.590910325572017836 y final -3.4752814692884501646 3.4752814692884501646 z final -6.1581072224370938528 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.590910325572017836 3.590910325572017836 y final -3.4752814692884501646 3.4752814692884501646 z final -6.1581072224370938528 6.1581072224370938528 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.590910325572017836 3.590910325572017836 y final -3.4752814692884501646 3.4752814692884501646 z final -6.1581072224370938528 6.1581072224370938528 xy final 1.4937535260363154498e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.590910325572017836 3.590910325572017836 y final -3.4752814692884501646 3.4752814692884501646 z final -6.1581072224370938528 6.1581072224370938528 xy final 1.4937535260363154498e-16 xz final 4.1595755118263055849e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.590910325572017836 3.590910325572017836 y final -3.4752814692884501646 3.4752814692884501646 z final -6.1581072224370938528 6.1581072224370938528 xy final 1.4937535260363154498e-16 xz final 4.1595755118263055849e-14 yz final -9.8569057889067080402e-16 remap Changing box ... triclinic box = (-3.5909103 -3.4744105 -6.1565638) to (3.5909103 3.4744105 6.1565638) with tilt (1.4933792e-16 4.158533e-14 -9.8544354e-16) triclinic box = (-3.5909103 -3.4752815 -6.1565638) to (3.5909103 3.4752815 6.1565638) with tilt (1.4933792e-16 4.158533e-14 -9.8544354e-16) triclinic box = (-3.5909103 -3.4752815 -6.1581072) to (3.5909103 3.4752815 6.1581072) with tilt (1.4933792e-16 4.158533e-14 -9.8544354e-16) triclinic box = (-3.5909103 -3.4752815 -6.1581072) to (3.5909103 3.4752815 6.1581072) with tilt (1.4937535e-16 4.158533e-14 -9.8544354e-16) triclinic box = (-3.5909103 -3.4752815 -6.1581072) to (3.5909103 3.4752815 6.1581072) with tilt (1.4937535e-16 4.1595755e-14 -9.8544354e-16) triclinic box = (-3.5909103 -3.4752815 -6.1581072) to (3.5909103 3.4752815 6.1581072) with tilt (1.4937535e-16 4.1595755e-14 -9.8569058e-16) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29548118 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019004394 estimated relative force accuracy = 5.7231169e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.070442277 -3.5053084 10381.234 5282.4307 13366.334 1.22203e-09 7.0544259e-09 3.5080495e-09 -80.834333 10245.481 5213.3538 13191.546 1.2060499e-09 6.962177e-09 3.4621757e-09 Loop time of 8.72e-07 on 1 procs for 0 steps with 48 atoms 229.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.72e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21408 ave 21408 max 21408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21408 Ave neighs/atom = 446 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9550.127042606305622 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 -3.5918103030972239331 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5918103030972239331 3.5918103030972239331 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5918103030972239331 3.5918103030972239331 y final -3.4761524671504271389 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5918103030972239331 3.5918103030972239331 y final -3.4761524671504271389 3.4761524671504271389 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5918103030972239331 3.5918103030972239331 y final -3.4761524671504271389 3.4761524671504271389 z final -6.159650607705875025 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5918103030972239331 3.5918103030972239331 y final -3.4761524671504271389 3.4761524671504271389 z final -6.159650607705875025 6.159650607705875025 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5918103030972239331 3.5918103030972239331 y final -3.4761524671504271389 3.4761524671504271389 z final -6.159650607705875025 6.159650607705875025 xy final 1.4941279003536176164e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5918103030972239331 3.5918103030972239331 y final -3.4761524671504271389 3.4761524671504271389 z final -6.159650607705875025 6.159650607705875025 xy final 1.4941279003536176164e-16 xz final 4.1606180119545823126e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5918103030972239331 3.5918103030972239331 y final -3.4761524671504271389 3.4761524671504271389 z final -6.159650607705875025 6.159650607705875025 xy final 1.4941279003536176164e-16 xz final 4.1606180119545823126e-14 yz final -9.8593761913600683601e-16 remap Changing box ... triclinic box = (-3.5918103 -3.4752815 -6.1581072) to (3.5918103 3.4752815 6.1581072) with tilt (1.4937535e-16 4.1595755e-14 -9.8569058e-16) triclinic box = (-3.5918103 -3.4761525 -6.1581072) to (3.5918103 3.4761525 6.1581072) with tilt (1.4937535e-16 4.1595755e-14 -9.8569058e-16) triclinic box = (-3.5918103 -3.4761525 -6.1596506) to (3.5918103 3.4761525 6.1596506) with tilt (1.4937535e-16 4.1595755e-14 -9.8569058e-16) triclinic box = (-3.5918103 -3.4761525 -6.1596506) to (3.5918103 3.4761525 6.1596506) with tilt (1.4941279e-16 4.1595755e-14 -9.8569058e-16) triclinic box = (-3.5918103 -3.4761525 -6.1596506) to (3.5918103 3.4761525 6.1596506) with tilt (1.4941279e-16 4.160618e-14 -9.8569058e-16) triclinic box = (-3.5918103 -3.4761525 -6.1596506) to (3.5918103 3.4761525 6.1596506) with tilt (1.4941279e-16 4.160618e-14 -9.8593762e-16) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29546918 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019016977 estimated relative force accuracy = 5.726906e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.063446261 -3.5053635 9484.5264 4419.0413 12347.108 1.3491825e-09 7.5627558e-09 4.0376149e-09 -80.835604 9360.4997 4361.2547 12185.648 1.3315396e-09 7.4638597e-09 3.9848161e-09 Loop time of 9.22e-07 on 1 procs for 0 steps with 48 atoms 108.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.22e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21408 ave 21408 max 21408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21408 Ave neighs/atom = 446 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8635.8009327009021945 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 -3.5927102806224295861 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5927102806224295861 3.5927102806224295861 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5927102806224295861 3.5927102806224295861 y final -3.4770234650124041131 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5927102806224295861 3.5927102806224295861 y final -3.4770234650124041131 3.4770234650124041131 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5927102806224295861 3.5927102806224295861 y final -3.4770234650124041131 3.4770234650124041131 z final -6.1611939929746553091 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5927102806224295861 3.5927102806224295861 y final -3.4770234650124041131 3.4770234650124041131 z final -6.1611939929746553091 6.1611939929746553091 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5927102806224295861 3.5927102806224295861 y final -3.4770234650124041131 3.4770234650124041131 z final -6.1611939929746553091 6.1611939929746553091 xy final 1.4945022746709200294e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5927102806224295861 3.5927102806224295861 y final -3.4770234650124041131 3.4770234650124041131 z final -6.1611939929746553091 6.1611939929746553091 xy final 1.4945022746709200294e-16 xz final 4.1616605120828596713e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5927102806224295861 3.5927102806224295861 y final -3.4770234650124041131 3.4770234650124041131 z final -6.1611939929746553091 6.1611939929746553091 xy final 1.4945022746709200294e-16 xz final 4.1616605120828596713e-14 yz final -9.86184659381342868e-16 remap Changing box ... triclinic box = (-3.5927103 -3.4761525 -6.1596506) to (3.5927103 3.4761525 6.1596506) with tilt (1.4941279e-16 4.160618e-14 -9.8593762e-16) triclinic box = (-3.5927103 -3.4770235 -6.1596506) to (3.5927103 3.4770235 6.1596506) with tilt (1.4941279e-16 4.160618e-14 -9.8593762e-16) triclinic box = (-3.5927103 -3.4770235 -6.161194) to (3.5927103 3.4770235 6.161194) with tilt (1.4941279e-16 4.160618e-14 -9.8593762e-16) triclinic box = (-3.5927103 -3.4770235 -6.161194) to (3.5927103 3.4770235 6.161194) with tilt (1.4945023e-16 4.160618e-14 -9.8593762e-16) triclinic box = (-3.5927103 -3.4770235 -6.161194) to (3.5927103 3.4770235 6.161194) with tilt (1.4945023e-16 4.1616605e-14 -9.8593762e-16) triclinic box = (-3.5927103 -3.4770235 -6.161194) to (3.5927103 3.4770235 6.161194) with tilt (1.4945023e-16 4.1616605e-14 -9.8618466e-16) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29545718 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019029567 estimated relative force accuracy = 5.7306976e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.056436503 -3.5054092 8590.8688 3559.4197 11331.682 1.4687306e-09 7.7521719e-09 4.5662921e-09 -80.836657 8478.5283 3512.8741 11183.501 1.4495244e-09 7.6507988e-09 4.5065799e-09 Loop time of 6.91e-07 on 1 procs for 0 steps with 48 atoms 289.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21408 ave 21408 max 21408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21408 Ave neighs/atom = 446 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7724.9676537337445552 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 -3.5936102581476356832 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5936102581476356832 3.5936102581476356832 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5936102581476356832 3.5936102581476356832 y final -3.4778944628743806433 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5936102581476356832 3.5936102581476356832 y final -3.4778944628743806433 3.4778944628743806433 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5936102581476356832 3.5936102581476356832 y final -3.4778944628743806433 3.4778944628743806433 z final -6.1627373782434364813 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5936102581476356832 3.5936102581476356832 y final -3.4778944628743806433 3.4778944628743806433 z final -6.1627373782434364813 6.1627373782434364813 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5936102581476356832 3.5936102581476356832 y final -3.4778944628743806433 3.4778944628743806433 z final -6.1627373782434364813 6.1627373782434364813 xy final 1.4948766489882221959e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5936102581476356832 3.5936102581476356832 y final -3.4778944628743806433 3.4778944628743806433 z final -6.1627373782434364813 6.1627373782434364813 xy final 1.4948766489882221959e-16 xz final 4.1627030122111370301e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5936102581476356832 3.5936102581476356832 y final -3.4778944628743806433 3.4778944628743806433 z final -6.1627373782434364813 6.1627373782434364813 xy final 1.4948766489882221959e-16 xz final 4.1627030122111370301e-14 yz final -9.8643169962667889999e-16 remap Changing box ... triclinic box = (-3.5936103 -3.4770235 -6.161194) to (3.5936103 3.4770235 6.161194) with tilt (1.4945023e-16 4.1616605e-14 -9.8618466e-16) triclinic box = (-3.5936103 -3.4778945 -6.161194) to (3.5936103 3.4778945 6.161194) with tilt (1.4945023e-16 4.1616605e-14 -9.8618466e-16) triclinic box = (-3.5936103 -3.4778945 -6.1627374) to (3.5936103 3.4778945 6.1627374) with tilt (1.4945023e-16 4.1616605e-14 -9.8618466e-16) triclinic box = (-3.5936103 -3.4778945 -6.1627374) to (3.5936103 3.4778945 6.1627374) with tilt (1.4948766e-16 4.1616605e-14 -9.8618466e-16) triclinic box = (-3.5936103 -3.4778945 -6.1627374) to (3.5936103 3.4778945 6.1627374) with tilt (1.4948766e-16 4.162703e-14 -9.8618466e-16) triclinic box = (-3.5936103 -3.4778945 -6.1627374) to (3.5936103 3.4778945 6.1627374) with tilt (1.4948766e-16 4.162703e-14 -9.864317e-16) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29544519 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019042165 estimated relative force accuracy = 5.7344916e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.049418395 -3.5054541 7699.3847 2700.8504 10318.815 1.5452951e-09 8.8497523e-09 4.5268465e-09 -80.837693 7598.7019 2665.5321 10183.878 1.5250877e-09 8.7340264e-09 4.4676501e-09 Loop time of 7.22e-07 on 1 procs for 0 steps with 48 atoms 277.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.22e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21408 ave 21408 max 21408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21408 Ave neighs/atom = 446 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6816.03745641912883 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 -3.5945102356728417803 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5945102356728417803 3.5945102356728417803 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5945102356728417803 3.5945102356728417803 y final -3.4787654607363580617 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5945102356728417803 3.5945102356728417803 y final -3.4787654607363580617 3.4787654607363580617 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5945102356728417803 3.5945102356728417803 y final -3.4787654607363580617 3.4787654607363580617 z final -6.1642807635122185417 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5945102356728417803 3.5945102356728417803 y final -3.4787654607363580617 3.4787654607363580617 z final -6.1642807635122185417 6.1642807635122185417 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5945102356728417803 3.5945102356728417803 y final -3.4787654607363580617 3.4787654607363580617 z final -6.1642807635122185417 6.1642807635122185417 xy final 1.495251023305524609e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5945102356728417803 3.5945102356728417803 y final -3.4787654607363580617 3.4787654607363580617 z final -6.1642807635122185417 6.1642807635122185417 xy final 1.495251023305524609e-16 xz final 4.1637455123394143889e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5945102356728417803 3.5945102356728417803 y final -3.4787654607363580617 3.4787654607363580617 z final -6.1642807635122185417 6.1642807635122185417 xy final 1.495251023305524609e-16 xz final 4.1637455123394143889e-14 yz final -9.8667873987201493198e-16 remap Changing box ... triclinic box = (-3.5945102 -3.4778945 -6.1627374) to (3.5945102 3.4778945 6.1627374) with tilt (1.4948766e-16 4.162703e-14 -9.864317e-16) triclinic box = (-3.5945102 -3.4787655 -6.1627374) to (3.5945102 3.4787655 6.1627374) with tilt (1.4948766e-16 4.162703e-14 -9.864317e-16) triclinic box = (-3.5945102 -3.4787655 -6.1642808) to (3.5945102 3.4787655 6.1642808) with tilt (1.4948766e-16 4.162703e-14 -9.864317e-16) triclinic box = (-3.5945102 -3.4787655 -6.1642808) to (3.5945102 3.4787655 6.1642808) with tilt (1.495251e-16 4.162703e-14 -9.864317e-16) triclinic box = (-3.5945102 -3.4787655 -6.1642808) to (3.5945102 3.4787655 6.1642808) with tilt (1.495251e-16 4.1637455e-14 -9.864317e-16) triclinic box = (-3.5945102 -3.4787655 -6.1642808) to (3.5945102 3.4787655 6.1642808) with tilt (1.495251e-16 4.1637455e-14 -9.8667874e-16) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29543319 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019054772 estimated relative force accuracy = 5.738288e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.042390386 -3.5054819 6810.7639 1847.9571 9314.6532 1.6124777e-09 9.6771243e-09 4.7207949e-09 -80.838334 6721.7013 1823.7919 9192.8479 1.5913918e-09 9.5505791e-09 4.6590623e-09 Loop time of 7.31e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21408 ave 21408 max 21408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21408 Ave neighs/atom = 446 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5912.7803682671219576 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 -3.5954102131980478774 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5954102131980478774 3.5954102131980478774 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5954102131980478774 3.5954102131980478774 y final -3.4796364585983350359 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5954102131980478774 3.5954102131980478774 y final -3.4796364585983350359 3.4796364585983350359 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5954102131980478774 3.5954102131980478774 y final -3.4796364585983350359 3.4796364585983350359 z final -6.1658241487809997139 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5954102131980478774 3.5954102131980478774 y final -3.4796364585983350359 3.4796364585983350359 z final -6.1658241487809997139 6.1658241487809997139 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5954102131980478774 3.5954102131980478774 y final -3.4796364585983350359 3.4796364585983350359 z final -6.1658241487809997139 6.1658241487809997139 xy final 1.495625397622827022e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5954102131980478774 3.5954102131980478774 y final -3.4796364585983350359 3.4796364585983350359 z final -6.1658241487809997139 6.1658241487809997139 xy final 1.495625397622827022e-16 xz final 4.1647880124676917477e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5954102131980478774 3.5954102131980478774 y final -3.4796364585983350359 3.4796364585983350359 z final -6.1658241487809997139 6.1658241487809997139 xy final 1.495625397622827022e-16 xz final 4.1647880124676917477e-14 yz final -9.8692578011735096397e-16 remap Changing box ... triclinic box = (-3.5954102 -3.4787655 -6.1642808) to (3.5954102 3.4787655 6.1642808) with tilt (1.495251e-16 4.1637455e-14 -9.8667874e-16) triclinic box = (-3.5954102 -3.4796365 -6.1642808) to (3.5954102 3.4796365 6.1642808) with tilt (1.495251e-16 4.1637455e-14 -9.8667874e-16) triclinic box = (-3.5954102 -3.4796365 -6.1658241) to (3.5954102 3.4796365 6.1658241) with tilt (1.495251e-16 4.1637455e-14 -9.8667874e-16) triclinic box = (-3.5954102 -3.4796365 -6.1658241) to (3.5954102 3.4796365 6.1658241) with tilt (1.4956254e-16 4.1637455e-14 -9.8667874e-16) triclinic box = (-3.5954102 -3.4796365 -6.1658241) to (3.5954102 3.4796365 6.1658241) with tilt (1.4956254e-16 4.164788e-14 -9.8667874e-16) triclinic box = (-3.5954102 -3.4796365 -6.1658241) to (3.5954102 3.4796365 6.1658241) with tilt (1.4956254e-16 4.164788e-14 -9.8692578e-16) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29542119 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019067387 estimated relative force accuracy = 5.7420869e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.035358487 -3.505504 5927.6831 995.71321 8312.6436 1.8052977e-09 1.0466829e-08 5.0489017e-09 -80.838842 5850.1684 982.69254 8203.9414 1.7816903e-09 1.0329957e-08 4.9828786e-09 Loop time of 8.01e-07 on 1 procs for 0 steps with 48 atoms 124.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.01e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21408 ave 21408 max 21408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21408 Ave neighs/atom = 446 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5012.267428147280043 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 -3.5963101907232539745 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5963101907232539745 3.5963101907232539745 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5963101907232539745 3.5963101907232539745 y final -3.4805074564603120102 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5963101907232539745 3.5963101907232539745 y final -3.4805074564603120102 3.4805074564603120102 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5963101907232539745 3.5963101907232539745 y final -3.4805074564603120102 3.4805074564603120102 z final -6.1673675340497808861 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5963101907232539745 3.5963101907232539745 y final -3.4805074564603120102 3.4805074564603120102 z final -6.1673675340497808861 6.1673675340497808861 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5963101907232539745 3.5963101907232539745 y final -3.4805074564603120102 3.4805074564603120102 z final -6.1673675340497808861 6.1673675340497808861 xy final 1.4959997719401291885e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5963101907232539745 3.5963101907232539745 y final -3.4805074564603120102 3.4805074564603120102 z final -6.1673675340497808861 6.1673675340497808861 xy final 1.4959997719401291885e-16 xz final 4.1658305125959691065e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5963101907232539745 3.5963101907232539745 y final -3.4805074564603120102 3.4805074564603120102 z final -6.1673675340497808861 6.1673675340497808861 xy final 1.4959997719401291885e-16 xz final 4.1658305125959691065e-14 yz final -9.8717282036268679874e-16 remap Changing box ... triclinic box = (-3.5963102 -3.4796365 -6.1658241) to (3.5963102 3.4796365 6.1658241) with tilt (1.4956254e-16 4.164788e-14 -9.8692578e-16) triclinic box = (-3.5963102 -3.4805075 -6.1658241) to (3.5963102 3.4805075 6.1658241) with tilt (1.4956254e-16 4.164788e-14 -9.8692578e-16) triclinic box = (-3.5963102 -3.4805075 -6.1673675) to (3.5963102 3.4805075 6.1673675) with tilt (1.4956254e-16 4.164788e-14 -9.8692578e-16) triclinic box = (-3.5963102 -3.4805075 -6.1673675) to (3.5963102 3.4805075 6.1673675) with tilt (1.4959998e-16 4.164788e-14 -9.8692578e-16) triclinic box = (-3.5963102 -3.4805075 -6.1673675) to (3.5963102 3.4805075 6.1673675) with tilt (1.4959998e-16 4.1658305e-14 -9.8692578e-16) triclinic box = (-3.5963102 -3.4805075 -6.1673675) to (3.5963102 3.4805075 6.1673675) with tilt (1.4959998e-16 4.1658305e-14 -9.8717282e-16) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2954092 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0001908001 estimated relative force accuracy = 5.7458883e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.028308442 -3.5055314 5044.0657 144.74654 7309.5629 2.0317151e-09 1.081389e-08 5.6931951e-09 -80.839476 4978.1058 142.85372 7213.9777 2.0051469e-09 1.067248e-08 5.6187467e-09 Loop time of 7.82e-07 on 1 procs for 0 steps with 48 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.82e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21376 ave 21376 max 21376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21376 Ave neighs/atom = 445.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4111.6457508515904919 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 -3.5972101682484596274 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5972101682484596274 3.5972101682484596274 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5972101682484596274 3.5972101682484596274 y final -3.4813784543222889845 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5972101682484596274 3.5972101682484596274 y final -3.4813784543222889845 3.4813784543222889845 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5972101682484596274 3.5972101682484596274 y final -3.4813784543222889845 3.4813784543222889845 z final -6.1689109193185620583 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5972101682484596274 3.5972101682484596274 y final -3.4813784543222889845 3.4813784543222889845 z final -6.1689109193185620583 6.1689109193185620583 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5972101682484596274 3.5972101682484596274 y final -3.4813784543222889845 3.4813784543222889845 z final -6.1689109193185620583 6.1689109193185620583 xy final 1.4963741462574316016e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5972101682484596274 3.5972101682484596274 y final -3.4813784543222889845 3.4813784543222889845 z final -6.1689109193185620583 6.1689109193185620583 xy final 1.4963741462574316016e-16 xz final 4.1668730127242458341e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5972101682484596274 3.5972101682484596274 y final -3.4813784543222889845 3.4813784543222889845 z final -6.1689109193185620583 6.1689109193185620583 xy final 1.4963741462574316016e-16 xz final 4.1668730127242458341e-14 yz final -9.8741986060802283073e-16 remap Changing box ... triclinic box = (-3.5972102 -3.4805075 -6.1673675) to (3.5972102 3.4805075 6.1673675) with tilt (1.4959998e-16 4.1658305e-14 -9.8717282e-16) triclinic box = (-3.5972102 -3.4813785 -6.1673675) to (3.5972102 3.4813785 6.1673675) with tilt (1.4959998e-16 4.1658305e-14 -9.8717282e-16) triclinic box = (-3.5972102 -3.4813785 -6.1689109) to (3.5972102 3.4813785 6.1689109) with tilt (1.4959998e-16 4.1658305e-14 -9.8717282e-16) triclinic box = (-3.5972102 -3.4813785 -6.1689109) to (3.5972102 3.4813785 6.1689109) with tilt (1.4963741e-16 4.1658305e-14 -9.8717282e-16) triclinic box = (-3.5972102 -3.4813785 -6.1689109) to (3.5972102 3.4813785 6.1689109) with tilt (1.4963741e-16 4.166873e-14 -9.8717282e-16) triclinic box = (-3.5972102 -3.4813785 -6.1689109) to (3.5972102 3.4813785 6.1689109) with tilt (1.4963741e-16 4.166873e-14 -9.8741986e-16) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2953972 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019092641 estimated relative force accuracy = 5.7496921e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.021248609 -3.5055541 4162.8981 -703.7219 6309.5813 2.1634892e-09 1.0877051e-08 5.8194574e-09 -80.839999 4108.461 -694.51951 6227.0726 2.1351978e-09 1.0734815e-08 5.7433579e-09 Loop time of 6.71e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21344 ave 21344 max 21344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21344 Ave neighs/atom = 444.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3213.6713608466461665 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 -3.5981101457736661686 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5981101457736661686 3.5981101457736661686 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5981101457736661686 3.5981101457736661686 y final -3.4822494521842664028 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5981101457736661686 3.5981101457736661686 y final -3.4822494521842664028 3.4822494521842664028 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5981101457736661686 3.5981101457736661686 y final -3.4822494521842664028 3.4822494521842664028 z final -6.1704543045873432305 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5981101457736661686 3.5981101457736661686 y final -3.4822494521842664028 3.4822494521842664028 z final -6.1704543045873432305 6.1704543045873432305 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5981101457736661686 3.5981101457736661686 y final -3.4822494521842664028 3.4822494521842664028 z final -6.1704543045873432305 6.1704543045873432305 xy final 1.4967485205747340146e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5981101457736661686 3.5981101457736661686 y final -3.4822494521842664028 3.4822494521842664028 z final -6.1704543045873432305 6.1704543045873432305 xy final 1.4967485205747340146e-16 xz final 4.167915512852523824e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5981101457736661686 3.5981101457736661686 y final -3.4822494521842664028 3.4822494521842664028 z final -6.1704543045873432305 6.1704543045873432305 xy final 1.4967485205747340146e-16 xz final 4.167915512852523824e-14 yz final -9.8766690085335905993e-16 remap Changing box ... triclinic box = (-3.5981101 -3.4813785 -6.1689109) to (3.5981101 3.4813785 6.1689109) with tilt (1.4963741e-16 4.166873e-14 -9.8741986e-16) triclinic box = (-3.5981101 -3.4822495 -6.1689109) to (3.5981101 3.4822495 6.1689109) with tilt (1.4963741e-16 4.166873e-14 -9.8741986e-16) triclinic box = (-3.5981101 -3.4822495 -6.1704543) to (3.5981101 3.4822495 6.1704543) with tilt (1.4963741e-16 4.166873e-14 -9.8741986e-16) triclinic box = (-3.5981101 -3.4822495 -6.1704543) to (3.5981101 3.4822495 6.1704543) with tilt (1.4967485e-16 4.166873e-14 -9.8741986e-16) triclinic box = (-3.5981101 -3.4822495 -6.1704543) to (3.5981101 3.4822495 6.1704543) with tilt (1.4967485e-16 4.1679155e-14 -9.8741986e-16) triclinic box = (-3.5981101 -3.4822495 -6.1704543) to (3.5981101 3.4822495 6.1704543) with tilt (1.4967485e-16 4.1679155e-14 -9.876669e-16) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29538521 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0001910528 estimated relative force accuracy = 5.7534983e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.014177587 -3.5055714 3284.509 -1549.7912 5312.6984 2.2225046e-09 1.1009817e-08 6.2761053e-09 -80.840399 3241.5584 -1529.525 5243.2257 2.1934415e-09 1.0865845e-08 6.1940343e-09 Loop time of 7.01e-07 on 1 procs for 0 steps with 48 atoms 285.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21344 ave 21344 max 21344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21344 Ave neighs/atom = 444.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2318.4196976465641455 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 -3.5990101232988718216 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5990101232988718216 3.5990101232988718216 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5990101232988718216 3.5990101232988718216 y final -3.4831204500462433771 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5990101232988718216 3.5990101232988718216 y final -3.4831204500462433771 3.4831204500462433771 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5990101232988718216 3.5990101232988718216 y final -3.4831204500462433771 3.4831204500462433771 z final -6.1719976898561244028 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5990101232988718216 3.5990101232988718216 y final -3.4831204500462433771 3.4831204500462433771 z final -6.1719976898561244028 6.1719976898561244028 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5990101232988718216 3.5990101232988718216 y final -3.4831204500462433771 3.4831204500462433771 z final -6.1719976898561244028 6.1719976898561244028 xy final 1.4971228948920361811e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5990101232988718216 3.5990101232988718216 y final -3.4831204500462433771 3.4831204500462433771 z final -6.1719976898561244028 6.1719976898561244028 xy final 1.4971228948920361811e-16 xz final 4.1689580129808005517e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5990101232988718216 3.5990101232988718216 y final -3.4831204500462433771 3.4831204500462433771 z final -6.1719976898561244028 6.1719976898561244028 xy final 1.4971228948920361811e-16 xz final 4.1689580129808005517e-14 yz final -9.8791394109869489471e-16 remap Changing box ... triclinic box = (-3.5990101 -3.4822495 -6.1704543) to (3.5990101 3.4822495 6.1704543) with tilt (1.4967485e-16 4.1679155e-14 -9.876669e-16) triclinic box = (-3.5990101 -3.4831205 -6.1704543) to (3.5990101 3.4831205 6.1704543) with tilt (1.4967485e-16 4.1679155e-14 -9.876669e-16) triclinic box = (-3.5990101 -3.4831205 -6.1719977) to (3.5990101 3.4831205 6.1719977) with tilt (1.4967485e-16 4.1679155e-14 -9.876669e-16) triclinic box = (-3.5990101 -3.4831205 -6.1719977) to (3.5990101 3.4831205 6.1719977) with tilt (1.4971229e-16 4.1679155e-14 -9.876669e-16) triclinic box = (-3.5990101 -3.4831205 -6.1719977) to (3.5990101 3.4831205 6.1719977) with tilt (1.4971229e-16 4.168958e-14 -9.876669e-16) triclinic box = (-3.5990101 -3.4831205 -6.1719977) to (3.5990101 3.4831205 6.1719977) with tilt (1.4971229e-16 4.168958e-14 -9.8791394e-16) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29537322 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019117927 estimated relative force accuracy = 5.757307e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.0070927742 -3.5055768 2410.8067 -2392.0033 4319.9557 2.2865116e-09 1.1314406e-08 6.5828023e-09 -80.840521 2379.2813 -2360.7237 4263.4648 2.2566115e-09 1.1166451e-08 6.4967208e-09 Loop time of 7.61e-07 on 1 procs for 0 steps with 48 atoms 262.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.61e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21312 ave 21312 max 21312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21312 Ave neighs/atom = 444 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1427.3407947331563719 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 -3.5999101008240779187 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5999101008240779187 3.5999101008240779187 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5999101008240779187 3.5999101008240779187 y final -3.4839914479082203513 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5999101008240779187 3.5999101008240779187 y final -3.4839914479082203513 3.4839914479082203513 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5999101008240779187 3.5999101008240779187 y final -3.4839914479082203513 3.4839914479082203513 z final -6.173541075124905575 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5999101008240779187 3.5999101008240779187 y final -3.4839914479082203513 3.4839914479082203513 z final -6.173541075124905575 6.173541075124905575 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5999101008240779187 3.5999101008240779187 y final -3.4839914479082203513 3.4839914479082203513 z final -6.173541075124905575 6.173541075124905575 xy final 1.4974972692093385942e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5999101008240779187 3.5999101008240779187 y final -3.4839914479082203513 3.4839914479082203513 z final -6.173541075124905575 6.173541075124905575 xy final 1.4974972692093385942e-16 xz final 4.1700005131090779105e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5999101008240779187 3.5999101008240779187 y final -3.4839914479082203513 3.4839914479082203513 z final -6.173541075124905575 6.173541075124905575 xy final 1.4974972692093385942e-16 xz final 4.1700005131090779105e-14 yz final -9.881609813440309267e-16 remap Changing box ... triclinic box = (-3.5999101 -3.4831205 -6.1719977) to (3.5999101 3.4831205 6.1719977) with tilt (1.4971229e-16 4.168958e-14 -9.8791394e-16) triclinic box = (-3.5999101 -3.4839914 -6.1719977) to (3.5999101 3.4839914 6.1719977) with tilt (1.4971229e-16 4.168958e-14 -9.8791394e-16) triclinic box = (-3.5999101 -3.4839914 -6.1735411) to (3.5999101 3.4839914 6.1735411) with tilt (1.4971229e-16 4.168958e-14 -9.8791394e-16) triclinic box = (-3.5999101 -3.4839914 -6.1735411) to (3.5999101 3.4839914 6.1735411) with tilt (1.4974973e-16 4.168958e-14 -9.8791394e-16) triclinic box = (-3.5999101 -3.4839914 -6.1735411) to (3.5999101 3.4839914 6.1735411) with tilt (1.4974973e-16 4.1700005e-14 -9.8791394e-16) triclinic box = (-3.5999101 -3.4839914 -6.1735411) to (3.5999101 3.4839914 6.1735411) with tilt (1.4974973e-16 4.1700005e-14 -9.8816098e-16) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29536122 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019130583 estimated relative force accuracy = 5.7611182e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.0015185727 -3.5055829 1537.3998 -3233.2144 3329.4912 2.4151746e-09 1.169576e-08 6.71837e-09 -80.840664 1517.2956 -3190.9345 3285.9523 2.383592e-09 1.1542818e-08 6.6305157e-09 Loop time of 9.42e-07 on 1 procs for 0 steps with 48 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 | | 9.42e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21312 ave 21312 max 21312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21312 Ave neighs/atom = 444 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 537.43781190413278637 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 -3.6008100783492844599 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6008100783492844599 3.6008100783492844599 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6008100783492844599 3.6008100783492844599 y final -3.4848624457701977697 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6008100783492844599 3.6008100783492844599 y final -3.4848624457701977697 3.4848624457701977697 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6008100783492844599 3.6008100783492844599 y final -3.4848624457701977697 3.4848624457701977697 z final -6.1750844603936876354 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6008100783492844599 3.6008100783492844599 y final -3.4848624457701977697 3.4848624457701977697 z final -6.1750844603936876354 6.1750844603936876354 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6008100783492844599 3.6008100783492844599 y final -3.4848624457701977697 3.4848624457701977697 z final -6.1750844603936876354 6.1750844603936876354 xy final 1.4978716435266410072e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6008100783492844599 3.6008100783492844599 y final -3.4848624457701977697 3.4848624457701977697 z final -6.1750844603936876354 6.1750844603936876354 xy final 1.4978716435266410072e-16 xz final 4.1710430132373552692e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6008100783492844599 3.6008100783492844599 y final -3.4848624457701977697 3.4848624457701977697 z final -6.1750844603936876354 6.1750844603936876354 xy final 1.4978716435266410072e-16 xz final 4.1710430132373552692e-14 yz final -9.8840802158936695869e-16 remap Changing box ... triclinic box = (-3.6008101 -3.4839914 -6.1735411) to (3.6008101 3.4839914 6.1735411) with tilt (1.4974973e-16 4.1700005e-14 -9.8816098e-16) triclinic box = (-3.6008101 -3.4848624 -6.1735411) to (3.6008101 3.4848624 6.1735411) with tilt (1.4974973e-16 4.1700005e-14 -9.8816098e-16) triclinic box = (-3.6008101 -3.4848624 -6.1750845) to (3.6008101 3.4848624 6.1750845) with tilt (1.4974973e-16 4.1700005e-14 -9.8816098e-16) triclinic box = (-3.6008101 -3.4848624 -6.1750845) to (3.6008101 3.4848624 6.1750845) with tilt (1.4978716e-16 4.1700005e-14 -9.8816098e-16) triclinic box = (-3.6008101 -3.4848624 -6.1750845) to (3.6008101 3.4848624 6.1750845) with tilt (1.4978716e-16 4.171043e-14 -9.8816098e-16) triclinic box = (-3.6008101 -3.4848624 -6.1750845) to (3.6008101 3.4848624 6.1750845) with tilt (1.4978716e-16 4.171043e-14 -9.8840802e-16) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29534923 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019143246 estimated relative force accuracy = 5.7649318e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.0071001303 -3.5055797 666.7667 -4071.4379 2343.9207 2.5299247e-09 1.2633788e-08 7.0193683e-09 -80.84059 658.04757 -4018.1968 2313.2698 2.4968415e-09 1.2468579e-08 6.9275779e-09 Loop time of 7.02e-07 on 1 procs for 0 steps with 48 atoms 284.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.02e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21280 ave 21280 max 21280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21280 Ave neighs/atom = 443.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 348.95979581779312184 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 -3.6017100558744896688 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6017100558744896688 3.6017100558744896688 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6017100558744896688 3.6017100558744896688 y final -3.4857334436321742999 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6017100558744896688 3.6017100558744896688 y final -3.4857334436321742999 3.4857334436321742999 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6017100558744896688 3.6017100558744896688 y final -3.4857334436321742999 3.4857334436321742999 z final -6.1766278456624679194 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6017100558744896688 3.6017100558744896688 y final -3.4857334436321742999 3.4857334436321742999 z final -6.1766278456624679194 6.1766278456624679194 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6017100558744896688 3.6017100558744896688 y final -3.4857334436321742999 3.4857334436321742999 z final -6.1766278456624679194 6.1766278456624679194 xy final 1.4982460178439431737e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6017100558744896688 3.6017100558744896688 y final -3.4857334436321742999 3.4857334436321742999 z final -6.1766278456624679194 6.1766278456624679194 xy final 1.4982460178439431737e-16 xz final 4.1720855133656319969e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6017100558744896688 3.6017100558744896688 y final -3.4857334436321742999 3.4857334436321742999 z final -6.1766278456624679194 6.1766278456624679194 xy final 1.4982460178439431737e-16 xz final 4.1720855133656319969e-14 yz final -9.8865506183470279346e-16 remap Changing box ... triclinic box = (-3.6017101 -3.4848624 -6.1750845) to (3.6017101 3.4848624 6.1750845) with tilt (1.4978716e-16 4.171043e-14 -9.8840802e-16) triclinic box = (-3.6017101 -3.4857334 -6.1750845) to (3.6017101 3.4857334 6.1750845) with tilt (1.4978716e-16 4.171043e-14 -9.8840802e-16) triclinic box = (-3.6017101 -3.4857334 -6.1766278) to (3.6017101 3.4857334 6.1766278) with tilt (1.4978716e-16 4.171043e-14 -9.8840802e-16) triclinic box = (-3.6017101 -3.4857334 -6.1766278) to (3.6017101 3.4857334 6.1766278) with tilt (1.498246e-16 4.171043e-14 -9.8840802e-16) triclinic box = (-3.6017101 -3.4857334 -6.1766278) to (3.6017101 3.4857334 6.1766278) with tilt (1.498246e-16 4.1720855e-14 -9.8840802e-16) triclinic box = (-3.6017101 -3.4857334 -6.1766278) to (3.6017101 3.4857334 6.1766278) with tilt (1.498246e-16 4.1720855e-14 -9.8865506e-16) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29533724 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019155918 estimated relative force accuracy = 5.7687479e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.0142152 -3.5055725 -201.43839 -4906.6108 1360.4885 2.5351173e-09 1.3297431e-08 7.3518658e-09 -80.840423 -198.80423 -4842.4484 1342.6978 2.5019663e-09 1.3123544e-08 7.2557274e-09 Loop time of 7.21e-07 on 1 procs for 0 steps with 48 atoms 138.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21280 ave 21280 max 21280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21280 Ave neighs/atom = 443.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.60261003339969621 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.60261003339969621 3.60261003339969621 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.60261003339969621 3.60261003339969621 y final -3.4866044414941517182 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.60261003339969621 3.60261003339969621 y final -3.4866044414941517182 3.4866044414941517182 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.60261003339969621 3.60261003339969621 y final -3.4866044414941517182 3.4866044414941517182 z final -6.1781712309312490916 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.60261003339969621 3.60261003339969621 y final -3.4866044414941517182 3.4866044414941517182 z final -6.1781712309312490916 6.1781712309312490916 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.60261003339969621 3.60261003339969621 y final -3.4866044414941517182 3.4866044414941517182 z final -6.1781712309312490916 6.1781712309312490916 xy final 1.4986203921612455868e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.60261003339969621 3.60261003339969621 y final -3.4866044414941517182 3.4866044414941517182 z final -6.1781712309312490916 6.1781712309312490916 xy final 1.4986203921612455868e-16 xz final 4.1731280134939099868e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.60261003339969621 3.60261003339969621 y final -3.4866044414941517182 3.4866044414941517182 z final -6.1781712309312490916 6.1781712309312490916 xy final 1.4986203921612455868e-16 xz final 4.1731280134939099868e-14 yz final -9.8890210208003902266e-16 remap Changing box ... triclinic box = (-3.60261 -3.4857334 -6.1766278) to (3.60261 3.4857334 6.1766278) with tilt (1.498246e-16 4.1720855e-14 -9.8865506e-16) triclinic box = (-3.60261 -3.4866044 -6.1766278) to (3.60261 3.4866044 6.1766278) with tilt (1.498246e-16 4.1720855e-14 -9.8865506e-16) triclinic box = (-3.60261 -3.4866044 -6.1781712) to (3.60261 3.4866044 6.1781712) with tilt (1.498246e-16 4.1720855e-14 -9.8865506e-16) triclinic box = (-3.60261 -3.4866044 -6.1781712) to (3.60261 3.4866044 6.1781712) with tilt (1.4986204e-16 4.1720855e-14 -9.8865506e-16) triclinic box = (-3.60261 -3.4866044 -6.1781712) to (3.60261 3.4866044 6.1781712) with tilt (1.4986204e-16 4.173128e-14 -9.8865506e-16) triclinic box = (-3.60261 -3.4866044 -6.1781712) to (3.60261 3.4866044 6.1781712) with tilt (1.4986204e-16 4.173128e-14 -9.889021e-16) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29532524 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019168598 estimated relative force accuracy = 5.7725664e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.02133896 -3.5055599 -1066.4313 -5740.3488 379.53516 2.5976531e-09 1.3440507e-08 7.184555e-09 -80.840132 -1052.4859 -5665.2838 374.57208 2.5636843e-09 1.3264749e-08 7.0906045e-09 Loop time of 7.61e-07 on 1 procs for 0 steps with 48 atoms 131.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.61e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21280 ave 21280 max 21280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21280 Ave neighs/atom = 443.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6035100109249014189 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6035100109249014189 3.6035100109249014189 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6035100109249014189 3.6035100109249014189 y final -3.4874754393561282484 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6035100109249014189 3.6035100109249014189 y final -3.4874754393561282484 3.4874754393561282484 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6035100109249014189 3.6035100109249014189 y final -3.4874754393561282484 3.4874754393561282484 z final -6.1797146162000293756 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6035100109249014189 3.6035100109249014189 y final -3.4874754393561282484 3.4874754393561282484 z final -6.1797146162000293756 6.1797146162000293756 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6035100109249014189 3.6035100109249014189 y final -3.4874754393561282484 3.4874754393561282484 z final -6.1797146162000293756 6.1797146162000293756 xy final 1.4989947664785477533e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6035100109249014189 3.6035100109249014189 y final -3.4874754393561282484 3.4874754393561282484 z final -6.1797146162000293756 6.1797146162000293756 xy final 1.4989947664785477533e-16 xz final 4.1741705136221867145e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6035100109249014189 3.6035100109249014189 y final -3.4874754393561282484 3.4874754393561282484 z final -6.1797146162000293756 6.1797146162000293756 xy final 1.4989947664785477533e-16 xz final 4.1741705136221867145e-14 yz final -9.8914914232537485744e-16 remap Changing box ... triclinic box = (-3.60351 -3.4866044 -6.1781712) to (3.60351 3.4866044 6.1781712) with tilt (1.4986204e-16 4.173128e-14 -9.889021e-16) triclinic box = (-3.60351 -3.4874754 -6.1781712) to (3.60351 3.4874754 6.1781712) with tilt (1.4986204e-16 4.173128e-14 -9.889021e-16) triclinic box = (-3.60351 -3.4874754 -6.1797146) to (3.60351 3.4874754 6.1797146) with tilt (1.4986204e-16 4.173128e-14 -9.889021e-16) triclinic box = (-3.60351 -3.4874754 -6.1797146) to (3.60351 3.4874754 6.1797146) with tilt (1.4989948e-16 4.173128e-14 -9.889021e-16) triclinic box = (-3.60351 -3.4874754 -6.1797146) to (3.60351 3.4874754 6.1797146) with tilt (1.4989948e-16 4.1741705e-14 -9.889021e-16) triclinic box = (-3.60351 -3.4874754 -6.1797146) to (3.60351 3.4874754 6.1797146) with tilt (1.4989948e-16 4.1741705e-14 -9.8914914e-16) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29531325 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019181286 estimated relative force accuracy = 5.7763874e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.028472839 -3.5055445 -1929.6129 -6571.8826 -598.67307 2.7655869e-09 1.4130062e-08 7.6638006e-09 -80.839778 -1904.3799 -6485.9439 -590.84438 2.7294221e-09 1.3945287e-08 7.5635831e-09 Loop time of 7.31e-07 on 1 procs for 0 steps with 48 atoms 273.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21280 ave 21280 max 21280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21280 Ave neighs/atom = 443.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.60440998845010796 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.60440998845010796 3.60440998845010796 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.60440998845010796 3.60440998845010796 y final -3.4883464372181056667 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.60440998845010796 3.60440998845010796 y final -3.4883464372181056667 3.4883464372181056667 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.60440998845010796 3.60440998845010796 y final -3.4883464372181056667 3.4883464372181056667 z final -6.181258001468811436 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.60440998845010796 3.60440998845010796 y final -3.4883464372181056667 3.4883464372181056667 z final -6.181258001468811436 6.181258001468811436 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.60440998845010796 3.60440998845010796 y final -3.4883464372181056667 3.4883464372181056667 z final -6.181258001468811436 6.181258001468811436 xy final 1.4993691407958501663e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.60440998845010796 3.60440998845010796 y final -3.4883464372181056667 3.4883464372181056667 z final -6.181258001468811436 6.181258001468811436 xy final 1.4993691407958501663e-16 xz final 4.1752130137504640733e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.60440998845010796 3.60440998845010796 y final -3.4883464372181056667 3.4883464372181056667 z final -6.181258001468811436 6.181258001468811436 xy final 1.4993691407958501663e-16 xz final 4.1752130137504640733e-14 yz final -9.8939618257071088943e-16 remap Changing box ... triclinic box = (-3.60441 -3.4874754 -6.1797146) to (3.60441 3.4874754 6.1797146) with tilt (1.4989948e-16 4.1741705e-14 -9.8914914e-16) triclinic box = (-3.60441 -3.4883464 -6.1797146) to (3.60441 3.4883464 6.1797146) with tilt (1.4989948e-16 4.1741705e-14 -9.8914914e-16) triclinic box = (-3.60441 -3.4883464 -6.181258) to (3.60441 3.4883464 6.181258) with tilt (1.4989948e-16 4.1741705e-14 -9.8914914e-16) triclinic box = (-3.60441 -3.4883464 -6.181258) to (3.60441 3.4883464 6.181258) with tilt (1.4993691e-16 4.1741705e-14 -9.8914914e-16) triclinic box = (-3.60441 -3.4883464 -6.181258) to (3.60441 3.4883464 6.181258) with tilt (1.4993691e-16 4.175213e-14 -9.8914914e-16) triclinic box = (-3.60441 -3.4883464 -6.181258) to (3.60441 3.4883464 6.181258) with tilt (1.4993691e-16 4.175213e-14 -9.8939618e-16) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29530126 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019193983 estimated relative force accuracy = 5.7802108e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.035615386 -3.5055248 -2790.204 -7401.0821 -1573.759 2.7483644e-09 1.4250324e-08 7.6767955e-09 -80.839324 -2753.7173 -7304.3001 -1553.1794 2.7124248e-09 1.4063976e-08 7.5764081e-09 Loop time of 8.21e-07 on 1 procs for 0 steps with 48 atoms 121.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.21e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21280 ave 21280 max 21280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21280 Ave neighs/atom = 443.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6053099659753140571 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6053099659753140571 3.6053099659753140571 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6053099659753140571 3.6053099659753140571 y final -3.4892174350800830851 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6053099659753140571 3.6053099659753140571 y final -3.4892174350800830851 3.4892174350800830851 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6053099659753140571 3.6053099659753140571 y final -3.4892174350800830851 3.4892174350800830851 z final -6.1828013867375934964 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6053099659753140571 3.6053099659753140571 y final -3.4892174350800830851 3.4892174350800830851 z final -6.1828013867375934964 6.1828013867375934964 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6053099659753140571 3.6053099659753140571 y final -3.4892174350800830851 3.4892174350800830851 z final -6.1828013867375934964 6.1828013867375934964 xy final 1.4997435151131525794e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6053099659753140571 3.6053099659753140571 y final -3.4892174350800830851 3.4892174350800830851 z final -6.1828013867375934964 6.1828013867375934964 xy final 1.4997435151131525794e-16 xz final 4.1762555138787420631e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6053099659753140571 3.6053099659753140571 y final -3.4892174350800830851 3.4892174350800830851 z final -6.1828013867375934964 6.1828013867375934964 xy final 1.4997435151131525794e-16 xz final 4.1762555138787420631e-14 yz final -9.8964322281604711863e-16 remap Changing box ... triclinic box = (-3.60531 -3.4883464 -6.181258) to (3.60531 3.4883464 6.181258) with tilt (1.4993691e-16 4.175213e-14 -9.8939618e-16) triclinic box = (-3.60531 -3.4892174 -6.181258) to (3.60531 3.4892174 6.181258) with tilt (1.4993691e-16 4.175213e-14 -9.8939618e-16) triclinic box = (-3.60531 -3.4892174 -6.1828014) to (3.60531 3.4892174 6.1828014) with tilt (1.4993691e-16 4.175213e-14 -9.8939618e-16) triclinic box = (-3.60531 -3.4892174 -6.1828014) to (3.60531 3.4892174 6.1828014) with tilt (1.4997435e-16 4.175213e-14 -9.8939618e-16) triclinic box = (-3.60531 -3.4892174 -6.1828014) to (3.60531 3.4892174 6.1828014) with tilt (1.4997435e-16 4.1762555e-14 -9.8939618e-16) triclinic box = (-3.60531 -3.4892174 -6.1828014) to (3.60531 3.4892174 6.1828014) with tilt (1.4997435e-16 4.1762555e-14 -9.8964322e-16) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29528927 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019206687 estimated relative force accuracy = 5.7840367e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.042769667 -3.5054972 -3648.2033 -8227.7033 -2545.585 2.7309985e-09 1.4456099e-08 7.9362631e-09 -80.838686 -3600.4968 -8120.1119 -2512.297 2.6952859e-09 1.4267061e-08 7.8324827e-09 Loop time of 7.21e-07 on 1 procs for 0 steps with 48 atoms 138.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21216 ave 21216 max 21216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21216 Ave neighs/atom = 442 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6062099435005197101 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6062099435005197101 3.6062099435005197101 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6062099435005197101 3.6062099435005197101 y final -3.4900884329420596153 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6062099435005197101 3.6062099435005197101 y final -3.4900884329420596153 3.4900884329420596153 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6062099435005197101 3.6062099435005197101 y final -3.4900884329420596153 3.4900884329420596153 z final -6.1843447720063737805 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6062099435005197101 3.6062099435005197101 y final -3.4900884329420596153 3.4900884329420596153 z final -6.1843447720063737805 6.1843447720063737805 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6062099435005197101 3.6062099435005197101 y final -3.4900884329420596153 3.4900884329420596153 z final -6.1843447720063737805 6.1843447720063737805 xy final 1.5001178894304547459e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6062099435005197101 3.6062099435005197101 y final -3.4900884329420596153 3.4900884329420596153 z final -6.1843447720063737805 6.1843447720063737805 xy final 1.5001178894304547459e-16 xz final 4.1772980140070181597e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6062099435005197101 3.6062099435005197101 y final -3.4900884329420596153 3.4900884329420596153 z final -6.1843447720063737805 6.1843447720063737805 xy final 1.5001178894304547459e-16 xz final 4.1772980140070181597e-14 yz final -9.8989026306138295341e-16 remap Changing box ... triclinic box = (-3.6062099 -3.4892174 -6.1828014) to (3.6062099 3.4892174 6.1828014) with tilt (1.4997435e-16 4.1762555e-14 -9.8964322e-16) triclinic box = (-3.6062099 -3.4900884 -6.1828014) to (3.6062099 3.4900884 6.1828014) with tilt (1.4997435e-16 4.1762555e-14 -9.8964322e-16) triclinic box = (-3.6062099 -3.4900884 -6.1843448) to (3.6062099 3.4900884 6.1843448) with tilt (1.4997435e-16 4.1762555e-14 -9.8964322e-16) triclinic box = (-3.6062099 -3.4900884 -6.1843448) to (3.6062099 3.4900884 6.1843448) with tilt (1.5001179e-16 4.1762555e-14 -9.8964322e-16) triclinic box = (-3.6062099 -3.4900884 -6.1843448) to (3.6062099 3.4900884 6.1843448) with tilt (1.5001179e-16 4.177298e-14 -9.8964322e-16) triclinic box = (-3.6062099 -3.4900884 -6.1843448) to (3.6062099 3.4900884 6.1843448) with tilt (1.5001179e-16 4.177298e-14 -9.8989026e-16) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29527728 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019219399 estimated relative force accuracy = 5.787865e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.049933997 -3.5054653 -4503.8501 -9052.0653 -3514.4666 2.8826134e-09 1.4551551e-08 8.2991561e-09 -80.837951 -4444.9545 -8933.6938 -3468.5088 2.8449183e-09 1.4361264e-08 8.1906303e-09 Loop time of 7.52e-07 on 1 procs for 0 steps with 48 atoms 266.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.52e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21216 ave 21216 max 21216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21216 Ave neighs/atom = 442 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6071099210257262513 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6071099210257262513 3.6071099210257262513 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6071099210257262513 3.6071099210257262513 y final -3.4909594308040365895 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6071099210257262513 3.6071099210257262513 y final -3.4909594308040365895 3.4909594308040365895 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6071099210257262513 3.6071099210257262513 y final -3.4909594308040365895 3.4909594308040365895 z final -6.1858881572751558409 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6071099210257262513 3.6071099210257262513 y final -3.4909594308040365895 3.4909594308040365895 z final -6.1858881572751558409 6.1858881572751558409 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6071099210257262513 3.6071099210257262513 y final -3.4909594308040365895 3.4909594308040365895 z final -6.1858881572751558409 6.1858881572751558409 xy final 1.5004922637477571589e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6071099210257262513 3.6071099210257262513 y final -3.4909594308040365895 3.4909594308040365895 z final -6.1858881572751558409 6.1858881572751558409 xy final 1.5004922637477571589e-16 xz final 4.1783405141352961496e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6071099210257262513 3.6071099210257262513 y final -3.4909594308040365895 3.4909594308040365895 z final -6.1858881572751558409 6.1858881572751558409 xy final 1.5004922637477571589e-16 xz final 4.1783405141352961496e-14 yz final -9.9013730330671898539e-16 remap Changing box ... triclinic box = (-3.6071099 -3.4900884 -6.1843448) to (3.6071099 3.4900884 6.1843448) with tilt (1.5001179e-16 4.177298e-14 -9.8989026e-16) triclinic box = (-3.6071099 -3.4909594 -6.1843448) to (3.6071099 3.4909594 6.1843448) with tilt (1.5001179e-16 4.177298e-14 -9.8989026e-16) triclinic box = (-3.6071099 -3.4909594 -6.1858882) to (3.6071099 3.4909594 6.1858882) with tilt (1.5001179e-16 4.177298e-14 -9.8989026e-16) triclinic box = (-3.6071099 -3.4909594 -6.1858882) to (3.6071099 3.4909594 6.1858882) with tilt (1.5004923e-16 4.177298e-14 -9.8989026e-16) triclinic box = (-3.6071099 -3.4909594 -6.1858882) to (3.6071099 3.4909594 6.1858882) with tilt (1.5004923e-16 4.1783405e-14 -9.8989026e-16) triclinic box = (-3.6071099 -3.4909594 -6.1858882) to (3.6071099 3.4909594 6.1858882) with tilt (1.5004923e-16 4.1783405e-14 -9.901373e-16) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29526529 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0001923212 estimated relative force accuracy = 5.7916958e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.057106316 -3.5054181 -5349.9739 -9874.0152 -4478.9105 2.943046e-09 1.4913047e-08 8.7977505e-09 -80.836863 -5280.0137 -9744.8953 -4420.341 2.9045606e-09 1.4718033e-08 8.6827047e-09 Loop time of 7.91e-07 on 1 procs for 0 steps with 48 atoms 252.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.91e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21216 ave 21216 max 21216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21216 Ave neighs/atom = 442 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6080098985509323484 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6080098985509323484 3.6080098985509323484 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6080098985509323484 3.6080098985509323484 y final -3.4918304286660140079 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6080098985509323484 3.6080098985509323484 y final -3.4918304286660140079 3.4918304286660140079 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6080098985509323484 3.6080098985509323484 y final -3.4918304286660140079 3.4918304286660140079 z final -6.1874315425439370131 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6080098985509323484 3.6080098985509323484 y final -3.4918304286660140079 3.4918304286660140079 z final -6.1874315425439370131 6.1874315425439370131 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6080098985509323484 3.6080098985509323484 y final -3.4918304286660140079 3.4918304286660140079 z final -6.1874315425439370131 6.1874315425439370131 xy final 1.5008666380650598185e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6080098985509323484 3.6080098985509323484 y final -3.4918304286660140079 3.4918304286660140079 z final -6.1874315425439370131 6.1874315425439370131 xy final 1.5008666380650598185e-16 xz final 4.1793830142635735084e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6080098985509323484 3.6080098985509323484 y final -3.4918304286660140079 3.4918304286660140079 z final -6.1874315425439370131 6.1874315425439370131 xy final 1.5008666380650598185e-16 xz final 4.1793830142635735084e-14 yz final -9.9038434355205501738e-16 remap Changing box ... triclinic box = (-3.6080099 -3.4909594 -6.1858882) to (3.6080099 3.4909594 6.1858882) with tilt (1.5004923e-16 4.1783405e-14 -9.901373e-16) triclinic box = (-3.6080099 -3.4918304 -6.1858882) to (3.6080099 3.4918304 6.1858882) with tilt (1.5004923e-16 4.1783405e-14 -9.901373e-16) triclinic box = (-3.6080099 -3.4918304 -6.1874315) to (3.6080099 3.4918304 6.1874315) with tilt (1.5004923e-16 4.1783405e-14 -9.901373e-16) triclinic box = (-3.6080099 -3.4918304 -6.1874315) to (3.6080099 3.4918304 6.1874315) with tilt (1.5008666e-16 4.1783405e-14 -9.901373e-16) triclinic box = (-3.6080099 -3.4918304 -6.1874315) to (3.6080099 3.4918304 6.1874315) with tilt (1.5008666e-16 4.179383e-14 -9.901373e-16) triclinic box = (-3.6080099 -3.4918304 -6.1874315) to (3.6080099 3.4918304 6.1874315) with tilt (1.5008666e-16 4.179383e-14 -9.9038434e-16) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2952533 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019244849 estimated relative force accuracy = 5.7955291e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.06429086 -3.505375 -6200.6153 -10693.515 -5441.6801 3.0691093e-09 1.5466911e-08 9.2580702e-09 -80.835868 -6119.5315 -10553.679 -5370.5207 3.0289754e-09 1.5264654e-08 9.1370049e-09 Loop time of 7.52e-07 on 1 procs for 0 steps with 48 atoms 266.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.52e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21216 ave 21216 max 21216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21216 Ave neighs/atom = 442 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6089098760761380014 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6089098760761380014 3.6089098760761380014 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6089098760761380014 3.6089098760761380014 y final -3.4927014265279905381 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6089098760761380014 3.6089098760761380014 y final -3.4927014265279905381 3.4927014265279905381 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6089098760761380014 3.6089098760761380014 y final -3.4927014265279905381 3.4927014265279905381 z final -6.1889749278127172971 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6089098760761380014 3.6089098760761380014 y final -3.4927014265279905381 3.4927014265279905381 z final -6.1889749278127172971 6.1889749278127172971 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6089098760761380014 3.6089098760761380014 y final -3.4927014265279905381 3.4927014265279905381 z final -6.1889749278127172971 6.1889749278127172971 xy final 1.5012410123823617385e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6089098760761380014 3.6089098760761380014 y final -3.4927014265279905381 3.4927014265279905381 z final -6.1889749278127172971 6.1889749278127172971 xy final 1.5012410123823617385e-16 xz final 4.1804255143918502361e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6089098760761380014 3.6089098760761380014 y final -3.4927014265279905381 3.4927014265279905381 z final -6.1889749278127172971 6.1889749278127172971 xy final 1.5012410123823617385e-16 xz final 4.1804255143918502361e-14 yz final -9.9063138379739104937e-16 remap Changing box ... triclinic box = (-3.6089099 -3.4918304 -6.1874315) to (3.6089099 3.4918304 6.1874315) with tilt (1.5008666e-16 4.179383e-14 -9.9038434e-16) triclinic box = (-3.6089099 -3.4927014 -6.1874315) to (3.6089099 3.4927014 6.1874315) with tilt (1.5008666e-16 4.179383e-14 -9.9038434e-16) triclinic box = (-3.6089099 -3.4927014 -6.1889749) to (3.6089099 3.4927014 6.1889749) with tilt (1.5008666e-16 4.179383e-14 -9.9038434e-16) triclinic box = (-3.6089099 -3.4927014 -6.1889749) to (3.6089099 3.4927014 6.1889749) with tilt (1.501241e-16 4.179383e-14 -9.9038434e-16) triclinic box = (-3.6089099 -3.4927014 -6.1889749) to (3.6089099 3.4927014 6.1889749) with tilt (1.501241e-16 4.1804255e-14 -9.9038434e-16) triclinic box = (-3.6089099 -3.4927014 -6.1889749) to (3.6089099 3.4927014 6.1889749) with tilt (1.501241e-16 4.1804255e-14 -9.9063138e-16) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29524131 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019257586 estimated relative force accuracy = 5.7993648e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.071485361 -3.5053264 -7048.5953 -11510.746 -6401.4398 3.2351448e-09 1.6527378e-08 9.723005e-09 -80.834748 -6956.4227 -11360.223 -6317.7298 3.1928397e-09 1.6311254e-08 9.5958599e-09 Loop time of 7.72e-07 on 1 procs for 0 steps with 48 atoms 129.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.72e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21216 ave 21216 max 21216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21216 Ave neighs/atom = 442 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6098098536013440985 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6098098536013440985 3.6098098536013440985 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6098098536013440985 3.6098098536013440985 y final -3.4935724243899679564 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6098098536013440985 3.6098098536013440985 y final -3.4935724243899679564 3.4935724243899679564 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6098098536013440985 3.6098098536013440985 y final -3.4935724243899679564 3.4935724243899679564 z final -6.1905183130814993575 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6098098536013440985 3.6098098536013440985 y final -3.4935724243899679564 3.4935724243899679564 z final -6.1905183130814993575 6.1905183130814993575 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6098098536013440985 3.6098098536013440985 y final -3.4935724243899679564 3.4935724243899679564 z final -6.1905183130814993575 6.1905183130814993575 xy final 1.5016153866996643981e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6098098536013440985 3.6098098536013440985 y final -3.4935724243899679564 3.4935724243899679564 z final -6.1905183130814993575 6.1905183130814993575 xy final 1.5016153866996643981e-16 xz final 4.1814680145201282259e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6098098536013440985 3.6098098536013440985 y final -3.4935724243899679564 3.4935724243899679564 z final -6.1905183130814993575 6.1905183130814993575 xy final 1.5016153866996643981e-16 xz final 4.1814680145201282259e-14 yz final -9.9087842404272708136e-16 remap Changing box ... triclinic box = (-3.6098099 -3.4927014 -6.1889749) to (3.6098099 3.4927014 6.1889749) with tilt (1.501241e-16 4.1804255e-14 -9.9063138e-16) triclinic box = (-3.6098099 -3.4935724 -6.1889749) to (3.6098099 3.4935724 6.1889749) with tilt (1.501241e-16 4.1804255e-14 -9.9063138e-16) triclinic box = (-3.6098099 -3.4935724 -6.1905183) to (3.6098099 3.4935724 6.1905183) with tilt (1.501241e-16 4.1804255e-14 -9.9063138e-16) triclinic box = (-3.6098099 -3.4935724 -6.1905183) to (3.6098099 3.4935724 6.1905183) with tilt (1.5016154e-16 4.1804255e-14 -9.9063138e-16) triclinic box = (-3.6098099 -3.4935724 -6.1905183) to (3.6098099 3.4935724 6.1905183) with tilt (1.5016154e-16 4.181468e-14 -9.9063138e-16) triclinic box = (-3.6098099 -3.4935724 -6.1905183) to (3.6098099 3.4935724 6.1905183) with tilt (1.5016154e-16 4.181468e-14 -9.9087842e-16) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29522932 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019270331 estimated relative force accuracy = 5.8032029e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.078690259 -3.5052739 -7894.3908 -12325.77 -7358.2704 3.3486547e-09 1.6557415e-08 9.8051734e-09 -80.833536 -7791.158 -12164.589 -7262.0483 3.3048653e-09 1.6340898e-08 9.6769538e-09 Loop time of 7.51e-07 on 1 procs for 0 steps with 48 atoms 266.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.51e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21120 ave 21120 max 21120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21120 Ave neighs/atom = 440 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6107098311265497514 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6107098311265497514 3.6107098311265497514 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6107098311265497514 3.6107098311265497514 y final -3.4944434222519444866 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6107098311265497514 3.6107098311265497514 y final -3.4944434222519444866 3.4944434222519444866 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6107098311265497514 3.6107098311265497514 y final -3.4944434222519444866 3.4944434222519444866 z final -6.1920616983502796415 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6107098311265497514 3.6107098311265497514 y final -3.4944434222519444866 3.4944434222519444866 z final -6.1920616983502796415 6.1920616983502796415 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6107098311265497514 3.6107098311265497514 y final -3.4944434222519444866 3.4944434222519444866 z final -6.1920616983502796415 6.1920616983502796415 xy final 1.5019897610169665646e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6107098311265497514 3.6107098311265497514 y final -3.4944434222519444866 3.4944434222519444866 z final -6.1920616983502796415 6.1920616983502796415 xy final 1.5019897610169665646e-16 xz final 4.1825105146484049536e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6107098311265497514 3.6107098311265497514 y final -3.4944434222519444866 3.4944434222519444866 z final -6.1920616983502796415 6.1920616983502796415 xy final 1.5019897610169665646e-16 xz final 4.1825105146484049536e-14 yz final -9.9112546428806291614e-16 remap Changing box ... triclinic box = (-3.6107098 -3.4935724 -6.1905183) to (3.6107098 3.4935724 6.1905183) with tilt (1.5016154e-16 4.181468e-14 -9.9087842e-16) triclinic box = (-3.6107098 -3.4944434 -6.1905183) to (3.6107098 3.4944434 6.1905183) with tilt (1.5016154e-16 4.181468e-14 -9.9087842e-16) triclinic box = (-3.6107098 -3.4944434 -6.1920617) to (3.6107098 3.4944434 6.1920617) with tilt (1.5016154e-16 4.181468e-14 -9.9087842e-16) triclinic box = (-3.6107098 -3.4944434 -6.1920617) to (3.6107098 3.4944434 6.1920617) with tilt (1.5019898e-16 4.181468e-14 -9.9087842e-16) triclinic box = (-3.6107098 -3.4944434 -6.1920617) to (3.6107098 3.4944434 6.1920617) with tilt (1.5019898e-16 4.1825105e-14 -9.9087842e-16) triclinic box = (-3.6107098 -3.4944434 -6.1920617) to (3.6107098 3.4944434 6.1920617) with tilt (1.5019898e-16 4.1825105e-14 -9.9112546e-16) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29521733 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019283084 estimated relative force accuracy = 5.8070436e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.085906281 -3.5052109 -8737.2472 -13138.086 -8308.522 3.5939872e-09 1.6943095e-08 1.013994e-08 -80.832085 -8622.9925 -12966.283 -8199.8737 3.5469896e-09 1.6721535e-08 1.0007343e-08 Loop time of 6.81e-07 on 1 procs for 0 steps with 48 atoms 293.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21088 ave 21088 max 21088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21088 Ave neighs/atom = 439.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6116098086517562926 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6116098086517562926 3.6116098086517562926 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6116098086517562926 3.6116098086517562926 y final -3.4953144201139219049 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6116098086517562926 3.6116098086517562926 y final -3.4953144201139219049 3.4953144201139219049 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6116098086517562926 3.6116098086517562926 y final -3.4953144201139219049 3.4953144201139219049 z final -6.1936050836190617019 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6116098086517562926 3.6116098086517562926 y final -3.4953144201139219049 3.4953144201139219049 z final -6.1936050836190617019 6.1936050836190617019 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6116098086517562926 3.6116098086517562926 y final -3.4953144201139219049 3.4953144201139219049 z final -6.1936050836190617019 6.1936050836190617019 xy final 1.5023641353342689776e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6116098086517562926 3.6116098086517562926 y final -3.4953144201139219049 3.4953144201139219049 z final -6.1936050836190617019 6.1936050836190617019 xy final 1.5023641353342689776e-16 xz final 4.1835530147766823124e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6116098086517562926 3.6116098086517562926 y final -3.4953144201139219049 3.4953144201139219049 z final -6.1936050836190617019 6.1936050836190617019 xy final 1.5023641353342689776e-16 xz final 4.1835530147766823124e-14 yz final -9.9137250453339894813e-16 remap Changing box ... triclinic box = (-3.6116098 -3.4944434 -6.1920617) to (3.6116098 3.4944434 6.1920617) with tilt (1.5019898e-16 4.1825105e-14 -9.9112546e-16) triclinic box = (-3.6116098 -3.4953144 -6.1920617) to (3.6116098 3.4953144 6.1920617) with tilt (1.5019898e-16 4.1825105e-14 -9.9112546e-16) triclinic box = (-3.6116098 -3.4953144 -6.1936051) to (3.6116098 3.4953144 6.1936051) with tilt (1.5019898e-16 4.1825105e-14 -9.9112546e-16) triclinic box = (-3.6116098 -3.4953144 -6.1936051) to (3.6116098 3.4953144 6.1936051) with tilt (1.5023641e-16 4.1825105e-14 -9.9112546e-16) triclinic box = (-3.6116098 -3.4953144 -6.1936051) to (3.6116098 3.4953144 6.1936051) with tilt (1.5023641e-16 4.183553e-14 -9.9112546e-16) triclinic box = (-3.6116098 -3.4953144 -6.1936051) to (3.6116098 3.4953144 6.1936051) with tilt (1.5023641e-16 4.183553e-14 -9.913725e-16) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29520534 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019295846 estimated relative force accuracy = 5.8108866e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.09313033 -3.5051436 -9577.3265 -13945.459 -9259.157 3.7282668e-09 1.6899888e-08 1.0603379e-08 -80.830533 -9452.0864 -13763.098 -9138.0775 3.6795132e-09 1.6678893e-08 1.0464721e-08 Loop time of 7.01e-07 on 1 procs for 0 steps with 48 atoms 285.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21024 ave 21024 max 21024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21024 Ave neighs/atom = 438 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6125097861769623897 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6125097861769623897 3.6125097861769623897 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6125097861769623897 3.6125097861769623897 y final -3.4961854179758993233 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6125097861769623897 3.6125097861769623897 y final -3.4961854179758993233 3.4961854179758993233 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6125097861769623897 3.6125097861769623897 y final -3.4961854179758993233 3.4961854179758993233 z final -6.1951484688878428742 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6125097861769623897 3.6125097861769623897 y final -3.4961854179758993233 3.4961854179758993233 z final -6.1951484688878428742 6.1951484688878428742 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6125097861769623897 3.6125097861769623897 y final -3.4961854179758993233 3.4961854179758993233 z final -6.1951484688878428742 6.1951484688878428742 xy final 1.5027385096515713907e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6125097861769623897 3.6125097861769623897 y final -3.4961854179758993233 3.4961854179758993233 z final -6.1951484688878428742 6.1951484688878428742 xy final 1.5027385096515713907e-16 xz final 4.1845955149049596712e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6125097861769623897 3.6125097861769623897 y final -3.4961854179758993233 3.4961854179758993233 z final -6.1951484688878428742 6.1951484688878428742 xy final 1.5027385096515713907e-16 xz final 4.1845955149049596712e-14 yz final -9.9161954477873517733e-16 remap Changing box ... triclinic box = (-3.6125098 -3.4953144 -6.1936051) to (3.6125098 3.4953144 6.1936051) with tilt (1.5023641e-16 4.183553e-14 -9.913725e-16) triclinic box = (-3.6125098 -3.4961854 -6.1936051) to (3.6125098 3.4961854 6.1936051) with tilt (1.5023641e-16 4.183553e-14 -9.913725e-16) triclinic box = (-3.6125098 -3.4961854 -6.1951485) to (3.6125098 3.4961854 6.1951485) with tilt (1.5023641e-16 4.183553e-14 -9.913725e-16) triclinic box = (-3.6125098 -3.4961854 -6.1951485) to (3.6125098 3.4961854 6.1951485) with tilt (1.5027385e-16 4.183553e-14 -9.913725e-16) triclinic box = (-3.6125098 -3.4961854 -6.1951485) to (3.6125098 3.4961854 6.1951485) with tilt (1.5027385e-16 4.1845955e-14 -9.913725e-16) triclinic box = (-3.6125098 -3.4961854 -6.1951485) to (3.6125098 3.4961854 6.1951485) with tilt (1.5027385e-16 4.1845955e-14 -9.9161954e-16) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29519335 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019308615 estimated relative force accuracy = 5.8147321e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.10036553 -3.5050733 -10415.633 -14753.329 -10206.917 3.7971752e-09 1.7083503e-08 1.0863857e-08 -80.828912 -10279.43 -14560.403 -10073.444 3.7475206e-09 1.6860107e-08 1.0721793e-08 Loop time of 7.01e-07 on 1 procs for 0 steps with 48 atoms 142.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21024 ave 21024 max 21024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21024 Ave neighs/atom = 438 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6134097637021680427 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6134097637021680427 3.6134097637021680427 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6134097637021680427 3.6134097637021680427 y final -3.4970564158378758535 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6134097637021680427 3.6134097637021680427 y final -3.4970564158378758535 3.4970564158378758535 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6134097637021680427 3.6134097637021680427 y final -3.4970564158378758535 3.4970564158378758535 z final -6.1966918541566231582 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6134097637021680427 3.6134097637021680427 y final -3.4970564158378758535 3.4970564158378758535 z final -6.1966918541566231582 6.1966918541566231582 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6134097637021680427 3.6134097637021680427 y final -3.4970564158378758535 3.4970564158378758535 z final -6.1966918541566231582 6.1966918541566231582 xy final 1.5031128839688735572e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6134097637021680427 3.6134097637021680427 y final -3.4970564158378758535 3.4970564158378758535 z final -6.1966918541566231582 6.1966918541566231582 xy final 1.5031128839688735572e-16 xz final 4.1856380150332363989e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6134097637021680427 3.6134097637021680427 y final -3.4970564158378758535 3.4970564158378758535 z final -6.1966918541566231582 6.1966918541566231582 xy final 1.5031128839688735572e-16 xz final 4.1856380150332363989e-14 yz final -9.918665850240710121e-16 remap Changing box ... triclinic box = (-3.6134098 -3.4961854 -6.1951485) to (3.6134098 3.4961854 6.1951485) with tilt (1.5027385e-16 4.1845955e-14 -9.9161954e-16) triclinic box = (-3.6134098 -3.4970564 -6.1951485) to (3.6134098 3.4970564 6.1951485) with tilt (1.5027385e-16 4.1845955e-14 -9.9161954e-16) triclinic box = (-3.6134098 -3.4970564 -6.1966919) to (3.6134098 3.4970564 6.1966919) with tilt (1.5027385e-16 4.1845955e-14 -9.9161954e-16) triclinic box = (-3.6134098 -3.4970564 -6.1966919) to (3.6134098 3.4970564 6.1966919) with tilt (1.5031129e-16 4.1845955e-14 -9.9161954e-16) triclinic box = (-3.6134098 -3.4970564 -6.1966919) to (3.6134098 3.4970564 6.1966919) with tilt (1.5031129e-16 4.185638e-14 -9.9161954e-16) triclinic box = (-3.6134098 -3.4970564 -6.1966919) to (3.6134098 3.4970564 6.1966919) with tilt (1.5031129e-16 4.185638e-14 -9.9186659e-16) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29518136 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019321393 estimated relative force accuracy = 5.8185801e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.10760312 -3.5049889 -11250.911 -15557.768 -11145.512 3.8904127e-09 1.7011128e-08 1.0981087e-08 -80.826964 -11103.786 -15354.323 -10999.765 3.8395388e-09 1.6788678e-08 1.083749e-08 Loop time of 7.32e-07 on 1 procs for 0 steps with 48 atoms 136.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.32e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21024 ave 21024 max 21024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21024 Ave neighs/atom = 438 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6143097412273741398 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6143097412273741398 3.6143097412273741398 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6143097412273741398 3.6143097412273741398 y final -3.4979274136998532718 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6143097412273741398 3.6143097412273741398 y final -3.4979274136998532718 3.4979274136998532718 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6143097412273741398 3.6143097412273741398 y final -3.4979274136998532718 3.4979274136998532718 z final -6.1982352394254052186 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6143097412273741398 3.6143097412273741398 y final -3.4979274136998532718 3.4979274136998532718 z final -6.1982352394254052186 6.1982352394254052186 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6143097412273741398 3.6143097412273741398 y final -3.4979274136998532718 3.4979274136998532718 z final -6.1982352394254052186 6.1982352394254052186 xy final 1.5034872582861759702e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6143097412273741398 3.6143097412273741398 y final -3.4979274136998532718 3.4979274136998532718 z final -6.1982352394254052186 6.1982352394254052186 xy final 1.5034872582861759702e-16 xz final 4.1866805151615143887e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6143097412273741398 3.6143097412273741398 y final -3.4979274136998532718 3.4979274136998532718 z final -6.1982352394254052186 6.1982352394254052186 xy final 1.5034872582861759702e-16 xz final 4.1866805151615143887e-14 yz final -9.9211362526940704409e-16 remap Changing box ... triclinic box = (-3.6143097 -3.4970564 -6.1966919) to (3.6143097 3.4970564 6.1966919) with tilt (1.5031129e-16 4.185638e-14 -9.9186659e-16) triclinic box = (-3.6143097 -3.4979274 -6.1966919) to (3.6143097 3.4979274 6.1966919) with tilt (1.5031129e-16 4.185638e-14 -9.9186659e-16) triclinic box = (-3.6143097 -3.4979274 -6.1982352) to (3.6143097 3.4979274 6.1982352) with tilt (1.5031129e-16 4.185638e-14 -9.9186659e-16) triclinic box = (-3.6143097 -3.4979274 -6.1982352) to (3.6143097 3.4979274 6.1982352) with tilt (1.5034873e-16 4.185638e-14 -9.9186659e-16) triclinic box = (-3.6143097 -3.4979274 -6.1982352) to (3.6143097 3.4979274 6.1982352) with tilt (1.5034873e-16 4.1866805e-14 -9.9186659e-16) triclinic box = (-3.6143097 -3.4979274 -6.1982352) to (3.6143097 3.4979274 6.1982352) with tilt (1.5034873e-16 4.1866805e-14 -9.9211363e-16) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29516938 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019334179 estimated relative force accuracy = 5.8224305e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.114857 -3.5049094 -12084.438 -16361.214 -12087.598 3.9470059e-09 1.6802135e-08 1.1478941e-08 -80.82513 -11926.413 -16147.262 -11929.531 3.8953919e-09 1.6582418e-08 1.1328834e-08 Loop time of 7.22e-07 on 1 procs for 0 steps with 48 atoms 138.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.22e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21024 ave 21024 max 21024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21024 Ave neighs/atom = 438 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.615209718752580681 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.615209718752580681 3.615209718752580681 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.615209718752580681 3.615209718752580681 y final -3.4987984115618306902 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.615209718752580681 3.615209718752580681 y final -3.4987984115618306902 3.4987984115618306902 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.615209718752580681 3.615209718752580681 y final -3.4987984115618306902 3.4987984115618306902 z final -6.199778624694187279 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.615209718752580681 3.615209718752580681 y final -3.4987984115618306902 3.4987984115618306902 z final -6.199778624694187279 6.199778624694187279 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.615209718752580681 3.615209718752580681 y final -3.4987984115618306902 3.4987984115618306902 z final -6.199778624694187279 6.199778624694187279 xy final 1.5038616326034783833e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.615209718752580681 3.615209718752580681 y final -3.4987984115618306902 3.4987984115618306902 z final -6.199778624694187279 6.199778624694187279 xy final 1.5038616326034783833e-16 xz final 4.1877230152897917475e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.615209718752580681 3.615209718752580681 y final -3.4987984115618306902 3.4987984115618306902 z final -6.199778624694187279 6.199778624694187279 xy final 1.5038616326034783833e-16 xz final 4.1877230152897917475e-14 yz final -9.9236066551474307608e-16 remap Changing box ... triclinic box = (-3.6152097 -3.4979274 -6.1982352) to (3.6152097 3.4979274 6.1982352) with tilt (1.5034873e-16 4.1866805e-14 -9.9211363e-16) triclinic box = (-3.6152097 -3.4987984 -6.1982352) to (3.6152097 3.4987984 6.1982352) with tilt (1.5034873e-16 4.1866805e-14 -9.9211363e-16) triclinic box = (-3.6152097 -3.4987984 -6.1997786) to (3.6152097 3.4987984 6.1997786) with tilt (1.5034873e-16 4.1866805e-14 -9.9211363e-16) triclinic box = (-3.6152097 -3.4987984 -6.1997786) to (3.6152097 3.4987984 6.1997786) with tilt (1.5038616e-16 4.1866805e-14 -9.9211363e-16) triclinic box = (-3.6152097 -3.4987984 -6.1997786) to (3.6152097 3.4987984 6.1997786) with tilt (1.5038616e-16 4.187723e-14 -9.9211363e-16) triclinic box = (-3.6152097 -3.4987984 -6.1997786) to (3.6152097 3.4987984 6.1997786) with tilt (1.5038616e-16 4.187723e-14 -9.9236067e-16) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29515739 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019346973 estimated relative force accuracy = 5.8262834e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.12212367 -3.5048198 -12913.962 -17161.743 -13026.34 4.0710382e-09 1.6845084e-08 1.2134213e-08 -80.823066 -12745.09 -16937.324 -12855.998 4.0178023e-09 1.6624805e-08 1.1975537e-08 Loop time of 6.81e-07 on 1 procs for 0 steps with 48 atoms 146.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20992 ave 20992 max 20992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20992 Ave neighs/atom = 437.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6161096962777858899 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6161096962777858899 3.6161096962777858899 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6161096962777858899 3.6161096962777858899 y final -3.4996694094238072203 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6161096962777858899 3.6161096962777858899 y final -3.4996694094238072203 3.4996694094238072203 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6161096962777858899 3.6161096962777858899 y final -3.4996694094238072203 3.4996694094238072203 z final -6.201322009962967563 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6161096962777858899 3.6161096962777858899 y final -3.4996694094238072203 3.4996694094238072203 z final -6.201322009962967563 6.201322009962967563 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6161096962777858899 3.6161096962777858899 y final -3.4996694094238072203 3.4996694094238072203 z final -6.201322009962967563 6.201322009962967563 xy final 1.5042360069207805498e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6161096962777858899 3.6161096962777858899 y final -3.4996694094238072203 3.4996694094238072203 z final -6.201322009962967563 6.201322009962967563 xy final 1.5042360069207805498e-16 xz final 4.1887655154180684752e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6161096962777858899 3.6161096962777858899 y final -3.4996694094238072203 3.4996694094238072203 z final -6.201322009962967563 6.201322009962967563 xy final 1.5042360069207805498e-16 xz final 4.1887655154180684752e-14 yz final -9.9260770576007910807e-16 remap Changing box ... triclinic box = (-3.6161097 -3.4987984 -6.1997786) to (3.6161097 3.4987984 6.1997786) with tilt (1.5038616e-16 4.187723e-14 -9.9236067e-16) triclinic box = (-3.6161097 -3.4996694 -6.1997786) to (3.6161097 3.4996694 6.1997786) with tilt (1.5038616e-16 4.187723e-14 -9.9236067e-16) triclinic box = (-3.6161097 -3.4996694 -6.201322) to (3.6161097 3.4996694 6.201322) with tilt (1.5038616e-16 4.187723e-14 -9.9236067e-16) triclinic box = (-3.6161097 -3.4996694 -6.201322) to (3.6161097 3.4996694 6.201322) with tilt (1.504236e-16 4.187723e-14 -9.9236067e-16) triclinic box = (-3.6161097 -3.4996694 -6.201322) to (3.6161097 3.4996694 6.201322) with tilt (1.504236e-16 4.1887655e-14 -9.9236067e-16) triclinic box = (-3.6161097 -3.4996694 -6.201322) to (3.6161097 3.4996694 6.201322) with tilt (1.504236e-16 4.1887655e-14 -9.9260771e-16) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2951454 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019359775 estimated relative force accuracy = 5.8301388e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.12939322 -3.5047212 -13739.706 -17958.53 -13961.782 4.1470558e-09 1.7606444e-08 1.2454516e-08 -80.820792 -13560.035 -17723.691 -13779.207 4.0928259e-09 1.7376209e-08 1.2291652e-08 Loop time of 7.62e-07 on 1 procs for 0 steps with 48 atoms 131.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.62e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20960 ave 20960 max 20960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20960 Ave neighs/atom = 436.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.617009673802992431 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.617009673802992431 3.617009673802992431 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.617009673802992431 3.617009673802992431 y final -3.5005404072857846387 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.617009673802992431 3.617009673802992431 y final -3.5005404072857846387 3.5005404072857846387 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.617009673802992431 3.617009673802992431 y final -3.5005404072857846387 3.5005404072857846387 z final -6.2028653952317487352 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.617009673802992431 3.617009673802992431 y final -3.5005404072857846387 3.5005404072857846387 z final -6.2028653952317487352 6.2028653952317487352 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.617009673802992431 3.617009673802992431 y final -3.5005404072857846387 3.5005404072857846387 z final -6.2028653952317487352 6.2028653952317487352 xy final 1.5046103812380829628e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.617009673802992431 3.617009673802992431 y final -3.5005404072857846387 3.5005404072857846387 z final -6.2028653952317487352 6.2028653952317487352 xy final 1.5046103812380829628e-16 xz final 4.189808015546346465e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.617009673802992431 3.617009673802992431 y final -3.5005404072857846387 3.5005404072857846387 z final -6.2028653952317487352 6.2028653952317487352 xy final 1.5046103812380829628e-16 xz final 4.189808015546346465e-14 yz final -9.9285474600541514006e-16 remap Changing box ... triclinic box = (-3.6170097 -3.4996694 -6.201322) to (3.6170097 3.4996694 6.201322) with tilt (1.504236e-16 4.1887655e-14 -9.9260771e-16) triclinic box = (-3.6170097 -3.5005404 -6.201322) to (3.6170097 3.5005404 6.201322) with tilt (1.504236e-16 4.1887655e-14 -9.9260771e-16) triclinic box = (-3.6170097 -3.5005404 -6.2028654) to (3.6170097 3.5005404 6.2028654) with tilt (1.504236e-16 4.1887655e-14 -9.9260771e-16) triclinic box = (-3.6170097 -3.5005404 -6.2028654) to (3.6170097 3.5005404 6.2028654) with tilt (1.5046104e-16 4.1887655e-14 -9.9260771e-16) triclinic box = (-3.6170097 -3.5005404 -6.2028654) to (3.6170097 3.5005404 6.2028654) with tilt (1.5046104e-16 4.189808e-14 -9.9260771e-16) triclinic box = (-3.6170097 -3.5005404 -6.2028654) to (3.6170097 3.5005404 6.2028654) with tilt (1.5046104e-16 4.189808e-14 -9.9285475e-16) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29513342 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019372585 estimated relative force accuracy = 5.8339966e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.13667667 -3.5046264 -14566.115 -18755.151 -14895.231 4.1639026e-09 1.8248167e-08 1.3032444e-08 -80.818605 -14375.638 -18509.895 -14700.45 4.1094524e-09 1.8009541e-08 1.2862022e-08 Loop time of 7.42e-07 on 1 procs for 0 steps with 48 atoms 134.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.42e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20912 ave 20912 max 20912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20912 Ave neighs/atom = 435.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.617909651328198084 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.617909651328198084 3.617909651328198084 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.617909651328198084 3.617909651328198084 y final -3.5014114051477611689 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.617909651328198084 3.617909651328198084 y final -3.5014114051477611689 3.5014114051477611689 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.617909651328198084 3.617909651328198084 y final -3.5014114051477611689 3.5014114051477611689 z final -6.2044087805005290193 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.617909651328198084 3.617909651328198084 y final -3.5014114051477611689 3.5014114051477611689 z final -6.2044087805005290193 6.2044087805005290193 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.617909651328198084 3.617909651328198084 y final -3.5014114051477611689 3.5014114051477611689 z final -6.2044087805005290193 6.2044087805005290193 xy final 1.5049847555553851294e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.617909651328198084 3.617909651328198084 y final -3.5014114051477611689 3.5014114051477611689 z final -6.2044087805005290193 6.2044087805005290193 xy final 1.5049847555553851294e-16 xz final 4.1908505156746225616e-14 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.617909651328198084 3.617909651328198084 y final -3.5014114051477611689 3.5014114051477611689 z final -6.2044087805005290193 6.2044087805005290193 xy final 1.5049847555553851294e-16 xz final 4.1908505156746225616e-14 yz final -9.9310178625075097483e-16 remap Changing box ... triclinic box = (-3.6179097 -3.5005404 -6.2028654) to (3.6179097 3.5005404 6.2028654) with tilt (1.5046104e-16 4.189808e-14 -9.9285475e-16) triclinic box = (-3.6179097 -3.5014114 -6.2028654) to (3.6179097 3.5014114 6.2028654) with tilt (1.5046104e-16 4.189808e-14 -9.9285475e-16) triclinic box = (-3.6179097 -3.5014114 -6.2044088) to (3.6179097 3.5014114 6.2044088) with tilt (1.5046104e-16 4.189808e-14 -9.9285475e-16) triclinic box = (-3.6179097 -3.5014114 -6.2044088) to (3.6179097 3.5014114 6.2044088) with tilt (1.5049848e-16 4.189808e-14 -9.9285475e-16) triclinic box = (-3.6179097 -3.5014114 -6.2044088) to (3.6179097 3.5014114 6.2044088) with tilt (1.5049848e-16 4.1908505e-14 -9.9285475e-16) triclinic box = (-3.6179097 -3.5014114 -6.2044088) to (3.6179097 3.5014114 6.2044088) with tilt (1.5049848e-16 4.1908505e-14 -9.9310179e-16) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29512143 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019385404 estimated relative force accuracy = 5.8378568e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.14397 -3.504525 -15389.944 -19549.453 -15825.489 4.3120329e-09 1.8768799e-08 1.3471936e-08 -80.816267 -15188.694 -19293.81 -15618.544 4.2556456e-09 1.8523365e-08 1.3295767e-08 Loop time of 7.21e-07 on 1 procs for 0 steps with 48 atoms 277.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20880 ave 20880 max 20880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20880 Ave neighs/atom = 435 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(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 348.95979581779312184 found at scale 1.0002500000000000835 at step number 1 change_box all x final $(v_argminscale*v_xlo_orig) $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -3.6008100783492844599 $(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 -3.6008100783492844599 3.6008100783492844599 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 -3.6008100783492844599 3.6008100783492844599 y final -3.4848624457701977697 $(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 -3.6008100783492844599 3.6008100783492844599 y final -3.4848624457701977697 3.4848624457701977697 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 -3.6008100783492844599 3.6008100783492844599 y final -3.4848624457701977697 3.4848624457701977697 z final -6.1750844603936876354 $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -3.6008100783492844599 3.6008100783492844599 y final -3.4848624457701977697 3.4848624457701977697 z final -6.1750844603936876354 6.1750844603936876354 xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -3.6008100783492844599 3.6008100783492844599 y final -3.4848624457701977697 3.4848624457701977697 z final -6.1750844603936876354 6.1750844603936876354 xy final 1.4978716435266410072e-16 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -3.6008100783492844599 3.6008100783492844599 y final -3.4848624457701977697 3.4848624457701977697 z final -6.1750844603936876354 6.1750844603936876354 xy final 1.4978716435266410072e-16 xz final 4.1710430132373552692e-14 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -3.6008100783492844599 3.6008100783492844599 y final -3.4848624457701977697 3.4848624457701977697 z final -6.1750844603936876354 6.1750844603936876354 xy final 1.4978716435266410072e-16 xz final 4.1710430132373552692e-14 yz final -9.8840802158936695869e-16 remap Changing box ... triclinic box = (-3.6008101 -3.5014114 -6.2044088) to (3.6008101 3.5014114 6.2044088) with tilt (1.5049848e-16 4.1908505e-14 -9.9310179e-16) triclinic box = (-3.6008101 -3.4848624 -6.2044088) to (3.6008101 3.4848624 6.2044088) with tilt (1.5049848e-16 4.1908505e-14 -9.9310179e-16) triclinic box = (-3.6008101 -3.4848624 -6.1750845) to (3.6008101 3.4848624 6.1750845) with tilt (1.5049848e-16 4.1908505e-14 -9.9310179e-16) triclinic box = (-3.6008101 -3.4848624 -6.1750845) to (3.6008101 3.4848624 6.1750845) with tilt (1.4978716e-16 4.1908505e-14 -9.9310179e-16) triclinic box = (-3.6008101 -3.4848624 -6.1750845) to (3.6008101 3.4848624 6.1750845) with tilt (1.4978716e-16 4.171043e-14 -9.9310179e-16) triclinic box = (-3.6008101 -3.4848624 -6.1750845) to (3.6008101 3.4848624 6.1750845) with tilt (1.4978716e-16 4.171043e-14 -9.8840802e-16) # 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) = 0.29534923 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019143246 estimated relative force accuracy = 5.7649318e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.53 | 10.53 | 10.53 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0 -3.5055797 666.7667 -4071.4379 2343.9207 4.3608984e-09 1.9133912e-08 1.3586403e-08 -80.84059 658.04757 -4018.1968 2313.2698 4.3038721e-09 1.8883703e-08 1.3408737e-08 588 0 -3.5056261 -29.184924 -212.14047 177.47385 1.5436601e-09 1.1750345e-08 8.4061201e-09 -80.841658 -28.803281 -209.36636 175.15307 1.5234741e-09 1.1596689e-08 8.2961955e-09 Loop time of 0.0451748 on 1 procs for 19 steps with 48 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -80.8405896766407 -80.8416582259724 -80.8416582259724 Force two-norm initial, final = 42.319928 2.4604024 Force max component initial, final = 36.326691 1.8951768 Final line search alpha, max atom move = 5.1528834e-08 9.765625e-08 Iterations, force evaluations = 19 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015191 | 0.015191 | 0.015191 | 0.0 | 33.63 Bond | 0.00013481 | 0.00013481 | 0.00013481 | 0.0 | 0.30 Kspace | 0.010005 | 0.010005 | 0.010005 | 0.0 | 22.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005191 | 0.0005191 | 0.0005191 | 0.0 | 1.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1367e-05 | 1.1367e-05 | 1.1367e-05 | 0.0 | 0.03 Other | | 0.01931 | | | 42.75 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21280 ave 21280 max 21280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21280 Ave neighs/atom = 443.33333 Ave special neighs/atom = 3.3333333 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) = 0.29533546 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019171716 estimated relative force accuracy = 5.7735054e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 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) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 588 0.042694254 -3.5056261 -29.186613 -212.13945 173.69782 1.4956966e-09 1.1499682e-08 8.3245892e-09 -80.841658 -28.804947 -209.36536 171.42642 1.4761377e-09 1.1349303e-08 8.2157308e-09 661 0.0016209926 -3.5056427 424.43284 -1356.3513 1470.868 6.3984704e-11 -2.5642929e-09 -2.149406e-09 -80.842042 418.88264 -1338.6147 1451.6339 6.3147994e-11 -2.5307603e-09 -2.1212988e-09 Loop time of 0.0610933 on 1 procs for 73 steps with 48 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -80.8416582360546 -80.8420410843571 -80.8420424818506 Force two-norm initial, final = 5.0692829 0.22377059 Force max component initial, final = 0.9845529 0.037380977 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 73 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035557 | 0.035557 | 0.035557 | 0.0 | 58.20 Bond | 0.00028066 | 0.00028066 | 0.00028066 | 0.0 | 0.46 Kspace | 0.02371 | 0.02371 | 0.02371 | 0.0 | 38.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012708 | 0.0012708 | 0.0012708 | 0.0 | 2.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002751 | | | 0.45 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21312 ave 21312 max 21312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21312 Ave neighs/atom = 444 Ave special neighs/atom = 3.3333333 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 -3.6013111277528104814 variable xhi_orig string $(xhi) variable xhi_orig string 3.6013111277528104814 variable ylo_orig string $(ylo) variable ylo_orig string -3.4787639364901030703 variable yhi_orig string $(yhi) variable yhi_orig string 3.4787639364901030703 variable zlo_orig string $(zlo) variable zlo_orig string -6.1820218093547021354 variable zhi_orig string $(zhi) variable zhi_orig string 6.1820218093547021354 variable xy_orig string $(xy) variable xy_orig string 2.5893474595004746411e-14 variable xz_orig string $(xz) variable xz_orig string 1.1956144145689476562e-13 variable yz_orig string $(yz) variable yz_orig string 5.0646378357337600266e-14 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 -3.5833045721140464046 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5833045721140464046 3.5833045721140464046 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5833045721140464046 3.5833045721140464046 y final -3.4613701168076524972 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5833045721140464046 3.5833045721140464046 y final -3.4613701168076524972 3.4613701168076524972 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5833045721140464046 3.5833045721140464046 y final -3.4613701168076524972 3.4613701168076524972 z final -6.1511117003079283094 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5833045721140464046 3.5833045721140464046 y final -3.4613701168076524972 3.4613701168076524972 z final -6.1511117003079283094 6.1511117003079283094 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5833045721140464046 3.5833045721140464046 y final -3.4613701168076524972 3.4613701168076524972 z final -6.1511117003079283094 6.1511117003079283094 xy final 2.5764007222029723373e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5833045721140464046 3.5833045721140464046 y final -3.4613701168076524972 3.4613701168076524972 z final -6.1511117003079283094 6.1511117003079283094 xy final 2.5764007222029723373e-14 xz final 1.1896363424961030189e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5833045721140464046 3.5833045721140464046 y final -3.4613701168076524972 3.4613701168076524972 z final -6.1511117003079283094 6.1511117003079283094 xy final 2.5764007222029723373e-14 xz final 1.1896363424961030189e-13 yz final 5.0393146465550909961e-14 remap Changing box ... triclinic box = (-3.5833046 -3.4787639 -6.1820218) to (3.5833046 3.4787639 6.1820218) with tilt (2.5893475e-14 1.1956144e-13 5.0646378e-14) triclinic box = (-3.5833046 -3.4613701 -6.1820218) to (3.5833046 3.4613701 6.1820218) with tilt (2.5893475e-14 1.1956144e-13 5.0646378e-14) triclinic box = (-3.5833046 -3.4613701 -6.1511117) to (3.5833046 3.4613701 6.1511117) with tilt (2.5893475e-14 1.1956144e-13 5.0646378e-14) triclinic box = (-3.5833046 -3.4613701 -6.1511117) to (3.5833046 3.4613701 6.1511117) with tilt (2.5764007e-14 1.1956144e-13 5.0646378e-14) triclinic box = (-3.5833046 -3.4613701 -6.1511117) to (3.5833046 3.4613701 6.1511117) with tilt (2.5764007e-14 1.1896363e-13 5.0646378e-14) triclinic box = (-3.5833046 -3.4613701 -6.1511117) to (3.5833046 3.4613701 6.1511117) with tilt (2.5764007e-14 1.1896363e-13 5.0393146e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29557559 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.000189194 estimated relative force accuracy = 5.6975212e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.13829209 -3.5045705 18301.537 16036.093 21733.52 -9.5023473e-11 -3.093864e-09 -2.4725864e-09 -80.817315 18062.212 15826.393 21449.316 -9.3780877e-11 -3.0534064e-09 -2.4402531e-09 Loop time of 8.22e-07 on 1 procs for 0 steps with 48 atoms 121.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.22e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21520 ave 21520 max 21520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21520 Ave neighs/atom = 448.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 18445.973806431295088 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 -3.584204899895984564 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.584204899895984564 3.584204899895984564 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.584204899895984564 3.584204899895984564 y final -3.4622398077917750925 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.584204899895984564 3.584204899895984564 y final -3.4622398077917750925 3.4622398077917750925 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.584204899895984564 3.584204899895984564 y final -3.4622398077917750925 3.4622398077917750925 z final -6.1526572057602670895 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.584204899895984564 3.584204899895984564 y final -3.4622398077917750925 3.4622398077917750925 z final -6.1526572057602670895 6.1526572057602670895 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.584204899895984564 3.584204899895984564 y final -3.4622398077917750925 3.4622398077917750925 z final -6.1526572057602670895 6.1526572057602670895 xy final 2.5770480590678474525e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.584204899895984564 3.584204899895984564 y final -3.4622398077917750925 3.4622398077917750925 z final -6.1526572057602670895 6.1526572057602670895 xy final 2.5770480590678474525e-14 xz final 1.189935246099745175e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.584204899895984564 3.584204899895984564 y final -3.4622398077917750925 3.4622398077917750925 z final -6.1526572057602670895 6.1526572057602670895 xy final 2.5770480590678474525e-14 xz final 1.189935246099745175e-13 yz final 5.0405808060140244161e-14 remap Changing box ... triclinic box = (-3.5842049 -3.4613701 -6.1511117) to (3.5842049 3.4613701 6.1511117) with tilt (2.5764007e-14 1.1896363e-13 5.0393146e-14) triclinic box = (-3.5842049 -3.4622398 -6.1511117) to (3.5842049 3.4622398 6.1511117) with tilt (2.5764007e-14 1.1896363e-13 5.0393146e-14) triclinic box = (-3.5842049 -3.4622398 -6.1526572) to (3.5842049 3.4622398 6.1526572) with tilt (2.5764007e-14 1.1896363e-13 5.0393146e-14) triclinic box = (-3.5842049 -3.4622398 -6.1526572) to (3.5842049 3.4622398 6.1526572) with tilt (2.5770481e-14 1.1896363e-13 5.0393146e-14) triclinic box = (-3.5842049 -3.4622398 -6.1526572) to (3.5842049 3.4622398 6.1526572) with tilt (2.5770481e-14 1.1899352e-13 5.0393146e-14) triclinic box = (-3.5842049 -3.4622398 -6.1526572) to (3.5842049 3.4622398 6.1526572) with tilt (2.5770481e-14 1.1899352e-13 5.0405808e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29556358 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018931938 estimated relative force accuracy = 5.701297e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.13148332 -3.5046666 17387.329 15143.117 20690.933 -1.9876594e-10 -3.3493742e-09 -3.0628468e-09 -80.819532 17159.959 14945.094 20420.363 -1.9616673e-10 -3.3055753e-09 -3.0227948e-09 Loop time of 7.92e-07 on 1 procs for 0 steps with 48 atoms 126.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.92e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21520 ave 21520 max 21520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21520 Ave neighs/atom = 448.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 17508.471951374838682 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 -3.5851052276779231676 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5851052276779231676 3.5851052276779231676 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5851052276779231676 3.5851052276779231676 y final -3.4631094987758976878 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5851052276779231676 3.5851052276779231676 y final -3.4631094987758976878 3.4631094987758976878 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5851052276779231676 3.5851052276779231676 y final -3.4631094987758976878 3.4631094987758976878 z final -6.1542027112126058697 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5851052276779231676 3.5851052276779231676 y final -3.4631094987758976878 3.4631094987758976878 z final -6.1542027112126058697 6.1542027112126058697 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5851052276779231676 3.5851052276779231676 y final -3.4631094987758976878 3.4631094987758976878 z final -6.1542027112126058697 6.1542027112126058697 xy final 2.5776953959327225677e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5851052276779231676 3.5851052276779231676 y final -3.4631094987758976878 3.4631094987758976878 z final -6.1542027112126058697 6.1542027112126058697 xy final 2.5776953959327225677e-14 xz final 1.1902341497033873312e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5851052276779231676 3.5851052276779231676 y final -3.4631094987758976878 3.4631094987758976878 z final -6.1542027112126058697 6.1542027112126058697 xy final 2.5776953959327225677e-14 xz final 1.1902341497033873312e-13 yz final 5.0418469654729584671e-14 remap Changing box ... triclinic box = (-3.5851052 -3.4622398 -6.1526572) to (3.5851052 3.4622398 6.1526572) with tilt (2.5770481e-14 1.1899352e-13 5.0405808e-14) triclinic box = (-3.5851052 -3.4631095 -6.1526572) to (3.5851052 3.4631095 6.1526572) with tilt (2.5770481e-14 1.1899352e-13 5.0405808e-14) triclinic box = (-3.5851052 -3.4631095 -6.1542027) to (3.5851052 3.4631095 6.1542027) with tilt (2.5770481e-14 1.1899352e-13 5.0405808e-14) triclinic box = (-3.5851052 -3.4631095 -6.1542027) to (3.5851052 3.4631095 6.1542027) with tilt (2.5776954e-14 1.1899352e-13 5.0405808e-14) triclinic box = (-3.5851052 -3.4631095 -6.1542027) to (3.5851052 3.4631095 6.1542027) with tilt (2.5776954e-14 1.1902341e-13 5.0405808e-14) triclinic box = (-3.5851052 -3.4631095 -6.1542027) to (3.5851052 3.4631095 6.1542027) with tilt (2.5776954e-14 1.1902341e-13 5.041847e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29555157 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018944485 estimated relative force accuracy = 5.7050754e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.12466458 -3.5047695 16470.111 14251.157 19649.3 -4.6010514e-10 -3.6670357e-09 -3.0998633e-09 -80.821906 16254.736 14064.798 19392.351 -4.5408847e-10 -3.6190828e-09 -3.0593273e-09 Loop time of 7.31e-07 on 1 procs for 0 steps with 48 atoms 410.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21520 ave 21520 max 21520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21520 Ave neighs/atom = 448.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 16570.628516384855175 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 -3.586005555459861327 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.586005555459861327 3.586005555459861327 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.586005555459861327 3.586005555459861327 y final -3.463979189760020283 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.586005555459861327 3.586005555459861327 y final -3.463979189760020283 3.463979189760020283 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.586005555459861327 3.586005555459861327 y final -3.463979189760020283 3.463979189760020283 z final -6.1557482166649446498 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.586005555459861327 3.586005555459861327 y final -3.463979189760020283 3.463979189760020283 z final -6.1557482166649446498 6.1557482166649446498 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.586005555459861327 3.586005555459861327 y final -3.463979189760020283 3.463979189760020283 z final -6.1557482166649446498 6.1557482166649446498 xy final 2.5783427327975976829e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.586005555459861327 3.586005555459861327 y final -3.463979189760020283 3.463979189760020283 z final -6.1557482166649446498 6.1557482166649446498 xy final 2.5783427327975976829e-14 xz final 1.1905330533070297397e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.586005555459861327 3.586005555459861327 y final -3.463979189760020283 3.463979189760020283 z final -6.1557482166649446498 6.1557482166649446498 xy final 2.5783427327975976829e-14 xz final 1.1905330533070297397e-13 yz final 5.0431131249318918871e-14 remap Changing box ... triclinic box = (-3.5860056 -3.4631095 -6.1542027) to (3.5860056 3.4631095 6.1542027) with tilt (2.5776954e-14 1.1902341e-13 5.041847e-14) triclinic box = (-3.5860056 -3.4639792 -6.1542027) to (3.5860056 3.4639792 6.1542027) with tilt (2.5776954e-14 1.1902341e-13 5.041847e-14) triclinic box = (-3.5860056 -3.4639792 -6.1557482) to (3.5860056 3.4639792 6.1557482) with tilt (2.5776954e-14 1.1902341e-13 5.041847e-14) triclinic box = (-3.5860056 -3.4639792 -6.1557482) to (3.5860056 3.4639792 6.1557482) with tilt (2.5783427e-14 1.1902341e-13 5.041847e-14) triclinic box = (-3.5860056 -3.4639792 -6.1557482) to (3.5860056 3.4639792 6.1557482) with tilt (2.5783427e-14 1.1905331e-13 5.041847e-14) triclinic box = (-3.5860056 -3.4639792 -6.1557482) to (3.5860056 3.4639792 6.1557482) with tilt (2.5783427e-14 1.1905331e-13 5.0431131e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29553956 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018957039 estimated relative force accuracy = 5.7088561e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.11783398 -3.5048669 15555.894 13361.624 18611.284 -4.1975633e-10 -4.3410491e-09 -3.5228531e-09 -80.82415 15352.474 13186.897 18367.909 -4.1426729e-10 -4.2842824e-09 -3.4767857e-09 Loop time of 7.31e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21520 ave 21520 max 21520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21520 Ave neighs/atom = 448.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 15635.760273877658619 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 -3.5869058832417990423 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5869058832417990423 3.5869058832417990423 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5869058832417990423 3.5869058832417990423 y final -3.4648488807441424342 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5869058832417990423 3.5869058832417990423 y final -3.4648488807441424342 3.4648488807441424342 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5869058832417990423 3.5869058832417990423 y final -3.4648488807441424342 3.4648488807441424342 z final -6.1572937221172834299 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5869058832417990423 3.5869058832417990423 y final -3.4648488807441424342 3.4648488807441424342 z final -6.1572937221172834299 6.1572937221172834299 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5869058832417990423 3.5869058832417990423 y final -3.4648488807441424342 3.4648488807441424342 z final -6.1572937221172834299 6.1572937221172834299 xy final 2.5789900696624727981e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5869058832417990423 3.5869058832417990423 y final -3.4648488807441424342 3.4648488807441424342 z final -6.1572937221172834299 6.1572937221172834299 xy final 2.5789900696624727981e-14 xz final 1.1908319569106718959e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5869058832417990423 3.5869058832417990423 y final -3.4648488807441424342 3.4648488807441424342 z final -6.1572937221172834299 6.1572937221172834299 xy final 2.5789900696624727981e-14 xz final 1.1908319569106718959e-13 yz final 5.044379284390824676e-14 remap Changing box ... triclinic box = (-3.5869059 -3.4639792 -6.1557482) to (3.5869059 3.4639792 6.1557482) with tilt (2.5783427e-14 1.1905331e-13 5.0431131e-14) triclinic box = (-3.5869059 -3.4648489 -6.1557482) to (3.5869059 3.4648489 6.1557482) with tilt (2.5783427e-14 1.1905331e-13 5.0431131e-14) triclinic box = (-3.5869059 -3.4648489 -6.1572937) to (3.5869059 3.4648489 6.1572937) with tilt (2.5783427e-14 1.1905331e-13 5.0431131e-14) triclinic box = (-3.5869059 -3.4648489 -6.1572937) to (3.5869059 3.4648489 6.1572937) with tilt (2.5789901e-14 1.1905331e-13 5.0431131e-14) triclinic box = (-3.5869059 -3.4648489 -6.1572937) to (3.5869059 3.4648489 6.1572937) with tilt (2.5789901e-14 1.190832e-13 5.0431131e-14) triclinic box = (-3.5869059 -3.4648489 -6.1572937) to (3.5869059 3.4648489 6.1572937) with tilt (2.5789901e-14 1.190832e-13 5.0443793e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29552755 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018969602 estimated relative force accuracy = 5.7126394e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.1109967 -3.5049541 14644.55 12476.962 17578.226 -4.9751266e-10 -4.7734406e-09 -3.6776896e-09 -80.826161 14453.047 12313.804 17348.36 -4.9100682e-10 -4.7110196e-09 -3.6295975e-09 Loop time of 7.11e-07 on 1 procs for 0 steps with 48 atoms 281.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21504 ave 21504 max 21504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21504 Ave neighs/atom = 448 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 14705.070610638429571 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 -3.5878062110237372018 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5878062110237372018 3.5878062110237372018 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5878062110237372018 3.5878062110237372018 y final -3.4657185717282650295 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5878062110237372018 3.5878062110237372018 y final -3.4657185717282650295 3.4657185717282650295 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5878062110237372018 3.5878062110237372018 y final -3.4657185717282650295 3.4657185717282650295 z final -6.15883922756962221 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5878062110237372018 3.5878062110237372018 y final -3.4657185717282650295 3.4657185717282650295 z final -6.15883922756962221 6.15883922756962221 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5878062110237372018 3.5878062110237372018 y final -3.4657185717282650295 3.4657185717282650295 z final -6.15883922756962221 6.15883922756962221 xy final 2.5796374065273479132e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5878062110237372018 3.5878062110237372018 y final -3.4657185717282650295 3.4657185717282650295 z final -6.15883922756962221 6.15883922756962221 xy final 2.5796374065273479132e-14 xz final 1.191130860514314052e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5878062110237372018 3.5878062110237372018 y final -3.4657185717282650295 3.4657185717282650295 z final -6.15883922756962221 6.15883922756962221 xy final 2.5796374065273479132e-14 xz final 1.191130860514314052e-13 yz final 5.0456454438497580959e-14 remap Changing box ... triclinic box = (-3.5878062 -3.4648489 -6.1572937) to (3.5878062 3.4648489 6.1572937) with tilt (2.5789901e-14 1.190832e-13 5.0443793e-14) triclinic box = (-3.5878062 -3.4657186 -6.1572937) to (3.5878062 3.4657186 6.1572937) with tilt (2.5789901e-14 1.190832e-13 5.0443793e-14) triclinic box = (-3.5878062 -3.4657186 -6.1588392) to (3.5878062 3.4657186 6.1588392) with tilt (2.5789901e-14 1.190832e-13 5.0443793e-14) triclinic box = (-3.5878062 -3.4657186 -6.1588392) to (3.5878062 3.4657186 6.1588392) with tilt (2.5796374e-14 1.190832e-13 5.0443793e-14) triclinic box = (-3.5878062 -3.4657186 -6.1588392) to (3.5878062 3.4657186 6.1588392) with tilt (2.5796374e-14 1.1911309e-13 5.0443793e-14) triclinic box = (-3.5878062 -3.4657186 -6.1588392) to (3.5878062 3.4657186 6.1588392) with tilt (2.5796374e-14 1.1911309e-13 5.0456454e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29551554 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018982173 estimated relative force accuracy = 5.7164251e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.10414303 -3.5050415 13735.353 11592.747 16546.409 -5.3669736e-10 -4.8909019e-09 -4.0290839e-09 -80.828177 13555.74 11441.152 16330.036 -5.2967911e-10 -4.8269448e-09 -3.9763967e-09 Loop time of 7.22e-07 on 1 procs for 0 steps with 48 atoms 138.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.22e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21504 ave 21504 max 21504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21504 Ave neighs/atom = 448 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 13775.642485675634816 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 -3.5887065388056758053 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5887065388056758053 3.5887065388056758053 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5887065388056758053 3.5887065388056758053 y final -3.4665882627123880688 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5887065388056758053 3.5887065388056758053 y final -3.4665882627123880688 3.4665882627123880688 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5887065388056758053 3.5887065388056758053 y final -3.4665882627123880688 3.4665882627123880688 z final -6.1603847330219609901 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5887065388056758053 3.5887065388056758053 y final -3.4665882627123880688 3.4665882627123880688 z final -6.1603847330219609901 6.1603847330219609901 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5887065388056758053 3.5887065388056758053 y final -3.4665882627123880688 3.4665882627123880688 z final -6.1603847330219609901 6.1603847330219609901 xy final 2.5802847433922230284e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5887065388056758053 3.5887065388056758053 y final -3.4665882627123880688 3.4665882627123880688 z final -6.1603847330219609901 6.1603847330219609901 xy final 2.5802847433922230284e-14 xz final 1.1914297641179564606e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5887065388056758053 3.5887065388056758053 y final -3.4665882627123880688 3.4665882627123880688 z final -6.1603847330219609901 6.1603847330219609901 xy final 2.5802847433922230284e-14 xz final 1.1914297641179564606e-13 yz final 5.046911603308692147e-14 remap Changing box ... triclinic box = (-3.5887065 -3.4657186 -6.1588392) to (3.5887065 3.4657186 6.1588392) with tilt (2.5796374e-14 1.1911309e-13 5.0456454e-14) triclinic box = (-3.5887065 -3.4665883 -6.1588392) to (3.5887065 3.4665883 6.1588392) with tilt (2.5796374e-14 1.1911309e-13 5.0456454e-14) triclinic box = (-3.5887065 -3.4665883 -6.1603847) to (3.5887065 3.4665883 6.1603847) with tilt (2.5796374e-14 1.1911309e-13 5.0456454e-14) triclinic box = (-3.5887065 -3.4665883 -6.1603847) to (3.5887065 3.4665883 6.1603847) with tilt (2.5802847e-14 1.1911309e-13 5.0456454e-14) triclinic box = (-3.5887065 -3.4665883 -6.1603847) to (3.5887065 3.4665883 6.1603847) with tilt (2.5802847e-14 1.1914298e-13 5.0456454e-14) triclinic box = (-3.5887065 -3.4665883 -6.1603847) to (3.5887065 3.4665883 6.1603847) with tilt (2.5802847e-14 1.1914298e-13 5.0469116e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29550354 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018994752 estimated relative force accuracy = 5.7202132e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.097278307 -3.505122 12829.153 10711.228 15518.065 -7.0456494e-10 -5.7766029e-09 -3.8267789e-09 -80.830034 12661.389 10571.16 15315.14 -6.9535154e-10 -5.7010638e-09 -3.7767372e-09 Loop time of 8.51e-07 on 1 procs for 0 steps with 48 atoms 117.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.51e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21472 ave 21472 max 21472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21472 Ave neighs/atom = 447.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 12849.229815844917539 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 -3.5896068665876139647 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5896068665876139647 3.5896068665876139647 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5896068665876139647 3.5896068665876139647 y final -3.46745795369651022 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5896068665876139647 3.5896068665876139647 y final -3.46745795369651022 3.46745795369651022 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5896068665876139647 3.5896068665876139647 y final -3.46745795369651022 3.46745795369651022 z final -6.1619302384742997702 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5896068665876139647 3.5896068665876139647 y final -3.46745795369651022 3.46745795369651022 z final -6.1619302384742997702 6.1619302384742997702 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5896068665876139647 3.5896068665876139647 y final -3.46745795369651022 3.46745795369651022 z final -6.1619302384742997702 6.1619302384742997702 xy final 2.5809320802570981436e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5896068665876139647 3.5896068665876139647 y final -3.46745795369651022 3.46745795369651022 z final -6.1619302384742997702 6.1619302384742997702 xy final 2.5809320802570981436e-14 xz final 1.1917286677215986167e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5896068665876139647 3.5896068665876139647 y final -3.46745795369651022 3.46745795369651022 z final -6.1619302384742997702 6.1619302384742997702 xy final 2.5809320802570981436e-14 xz final 1.1917286677215986167e-13 yz final 5.048177762767625567e-14 remap Changing box ... triclinic box = (-3.5896069 -3.4665883 -6.1603847) to (3.5896069 3.4665883 6.1603847) with tilt (2.5802847e-14 1.1914298e-13 5.0469116e-14) triclinic box = (-3.5896069 -3.467458 -6.1603847) to (3.5896069 3.467458 6.1603847) with tilt (2.5802847e-14 1.1914298e-13 5.0469116e-14) triclinic box = (-3.5896069 -3.467458 -6.1619302) to (3.5896069 3.467458 6.1619302) with tilt (2.5802847e-14 1.1914298e-13 5.0469116e-14) triclinic box = (-3.5896069 -3.467458 -6.1619302) to (3.5896069 3.467458 6.1619302) with tilt (2.5809321e-14 1.1914298e-13 5.0469116e-14) triclinic box = (-3.5896069 -3.467458 -6.1619302) to (3.5896069 3.467458 6.1619302) with tilt (2.5809321e-14 1.1917287e-13 5.0469116e-14) triclinic box = (-3.5896069 -3.467458 -6.1619302) to (3.5896069 3.467458 6.1619302) with tilt (2.5809321e-14 1.1917287e-13 5.0481778e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29549153 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019007339 estimated relative force accuracy = 5.7240038e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.090402001 -3.505197 11925.436 9832.3518 14493.043 -7.3692592e-10 -6.1671713e-09 -3.9263255e-09 -80.831765 11769.49 9703.7768 14303.521 -7.2728934e-10 -6.0865249e-09 -3.874982e-09 Loop time of 7.32e-07 on 1 procs for 0 steps with 48 atoms 136.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.32e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21472 ave 21472 max 21472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21472 Ave neighs/atom = 447.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11925.595996028943773 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 -3.5905071943695521242 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5905071943695521242 3.5905071943695521242 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5905071943695521242 3.5905071943695521242 y final -3.4683276446806328153 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5905071943695521242 3.5905071943695521242 y final -3.4683276446806328153 3.4683276446806328153 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5905071943695521242 3.5905071943695521242 y final -3.4683276446806328153 3.4683276446806328153 z final -6.1634757439266376622 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5905071943695521242 3.5905071943695521242 y final -3.4683276446806328153 3.4683276446806328153 z final -6.1634757439266376622 6.1634757439266376622 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5905071943695521242 3.5905071943695521242 y final -3.4683276446806328153 3.4683276446806328153 z final -6.1634757439266376622 6.1634757439266376622 xy final 2.5815794171219732588e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5905071943695521242 3.5905071943695521242 y final -3.4683276446806328153 3.4683276446806328153 z final -6.1634757439266376622 6.1634757439266376622 xy final 2.5815794171219732588e-14 xz final 1.1920275713252407728e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5905071943695521242 3.5905071943695521242 y final -3.4683276446806328153 3.4683276446806328153 z final -6.1634757439266376622 6.1634757439266376622 xy final 2.5815794171219732588e-14 xz final 1.1920275713252407728e-13 yz final 5.0494439222265589869e-14 remap Changing box ... triclinic box = (-3.5905072 -3.467458 -6.1619302) to (3.5905072 3.467458 6.1619302) with tilt (2.5809321e-14 1.1917287e-13 5.0481778e-14) triclinic box = (-3.5905072 -3.4683276 -6.1619302) to (3.5905072 3.4683276 6.1619302) with tilt (2.5809321e-14 1.1917287e-13 5.0481778e-14) triclinic box = (-3.5905072 -3.4683276 -6.1634757) to (3.5905072 3.4683276 6.1634757) with tilt (2.5809321e-14 1.1917287e-13 5.0481778e-14) triclinic box = (-3.5905072 -3.4683276 -6.1634757) to (3.5905072 3.4683276 6.1634757) with tilt (2.5815794e-14 1.1917287e-13 5.0481778e-14) triclinic box = (-3.5905072 -3.4683276 -6.1634757) to (3.5905072 3.4683276 6.1634757) with tilt (2.5815794e-14 1.1920276e-13 5.0481778e-14) triclinic box = (-3.5905072 -3.4683276 -6.1634757) to (3.5905072 3.4683276 6.1634757) with tilt (2.5815794e-14 1.1920276e-13 5.0494439e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29547952 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019019935 estimated relative force accuracy = 5.7277969e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.083513843 -3.5052677 11024.437 8955.8761 13471.029 -7.5925294e-10 -6.5350267e-09 -4.1136898e-09 -80.833395 10880.273 8838.7625 13294.872 -7.4932439e-10 -6.4495699e-09 -4.0598962e-09 Loop time of 1.102e-06 on 1 procs for 0 steps with 48 atoms 181.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.102e-06 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21472 ave 21472 max 21472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21472 Ave neighs/atom = 447.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11004.635928540988971 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 -3.5914075221514902836 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5914075221514902836 3.5914075221514902836 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5914075221514902836 3.5914075221514902836 y final -3.4691973356647549664 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5914075221514902836 3.5914075221514902836 y final -3.4691973356647549664 3.4691973356647549664 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5914075221514902836 3.5914075221514902836 y final -3.4691973356647549664 3.4691973356647549664 z final -6.1650212493789764423 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5914075221514902836 3.5914075221514902836 y final -3.4691973356647549664 3.4691973356647549664 z final -6.1650212493789764423 6.1650212493789764423 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5914075221514902836 3.5914075221514902836 y final -3.4691973356647549664 3.4691973356647549664 z final -6.1650212493789764423 6.1650212493789764423 xy final 2.582226753986848374e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5914075221514902836 3.5914075221514902836 y final -3.4691973356647549664 3.4691973356647549664 z final -6.1650212493789764423 6.1650212493789764423 xy final 2.582226753986848374e-14 xz final 1.192326474928882929e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5914075221514902836 3.5914075221514902836 y final -3.4691973356647549664 3.4691973356647549664 z final -6.1650212493789764423 6.1650212493789764423 xy final 2.582226753986848374e-14 xz final 1.192326474928882929e-13 yz final 5.0507100816854917758e-14 remap Changing box ... triclinic box = (-3.5914075 -3.4683276 -6.1634757) to (3.5914075 3.4683276 6.1634757) with tilt (2.5815794e-14 1.1920276e-13 5.0494439e-14) triclinic box = (-3.5914075 -3.4691973 -6.1634757) to (3.5914075 3.4691973 6.1634757) with tilt (2.5815794e-14 1.1920276e-13 5.0494439e-14) triclinic box = (-3.5914075 -3.4691973 -6.1650212) to (3.5914075 3.4691973 6.1650212) with tilt (2.5815794e-14 1.1920276e-13 5.0494439e-14) triclinic box = (-3.5914075 -3.4691973 -6.1650212) to (3.5914075 3.4691973 6.1650212) with tilt (2.5822268e-14 1.1920276e-13 5.0494439e-14) triclinic box = (-3.5914075 -3.4691973 -6.1650212) to (3.5914075 3.4691973 6.1650212) with tilt (2.5822268e-14 1.1923265e-13 5.0494439e-14) triclinic box = (-3.5914075 -3.4691973 -6.1650212) to (3.5914075 3.4691973 6.1650212) with tilt (2.5822268e-14 1.1923265e-13 5.0507101e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29546751 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019032538 estimated relative force accuracy = 5.7315924e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.076615359 -3.505331 10126.176 8082.2474 12452.532 -7.6178841e-10 -6.8699513e-09 -4.3489697e-09 -80.834853 9993.7591 7976.558 12289.694 -7.518267e-10 -6.7801148e-09 -4.2920994e-09 Loop time of 6.41e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21472 ave 21472 max 21472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21472 Ave neighs/atom = 447.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10086.670240365006975 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 -3.592307849933428443 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.592307849933428443 3.592307849933428443 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.592307849933428443 3.592307849933428443 y final -3.4700670266488780058 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.592307849933428443 3.592307849933428443 y final -3.4700670266488780058 3.4700670266488780058 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.592307849933428443 3.592307849933428443 y final -3.4700670266488780058 3.4700670266488780058 z final -6.1665667548313161106 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.592307849933428443 3.592307849933428443 y final -3.4700670266488780058 3.4700670266488780058 z final -6.1665667548313161106 6.1665667548313161106 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.592307849933428443 3.592307849933428443 y final -3.4700670266488780058 3.4700670266488780058 z final -6.1665667548313161106 6.1665667548313161106 xy final 2.5828740908517234892e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.592307849933428443 3.592307849933428443 y final -3.4700670266488780058 3.4700670266488780058 z final -6.1665667548313161106 6.1665667548313161106 xy final 2.5828740908517234892e-14 xz final 1.1926253785325253375e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.592307849933428443 3.592307849933428443 y final -3.4700670266488780058 3.4700670266488780058 z final -6.1665667548313161106 6.1665667548313161106 xy final 2.5828740908517234892e-14 xz final 1.1926253785325253375e-13 yz final 5.0519762411444258269e-14 remap Changing box ... triclinic box = (-3.5923078 -3.4691973 -6.1650212) to (3.5923078 3.4691973 6.1650212) with tilt (2.5822268e-14 1.1923265e-13 5.0507101e-14) triclinic box = (-3.5923078 -3.470067 -6.1650212) to (3.5923078 3.470067 6.1650212) with tilt (2.5822268e-14 1.1923265e-13 5.0507101e-14) triclinic box = (-3.5923078 -3.470067 -6.1665668) to (3.5923078 3.470067 6.1665668) with tilt (2.5822268e-14 1.1923265e-13 5.0507101e-14) triclinic box = (-3.5923078 -3.470067 -6.1665668) to (3.5923078 3.470067 6.1665668) with tilt (2.5828741e-14 1.1923265e-13 5.0507101e-14) triclinic box = (-3.5923078 -3.470067 -6.1665668) to (3.5923078 3.470067 6.1665668) with tilt (2.5828741e-14 1.1926254e-13 5.0507101e-14) triclinic box = (-3.5923078 -3.470067 -6.1665668) to (3.5923078 3.470067 6.1665668) with tilt (2.5828741e-14 1.1926254e-13 5.0519762e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29545551 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0001904515 estimated relative force accuracy = 5.7353904e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.069705787 -3.5053904 9230.4957 7211.0163 11437.209 -7.8936904e-10 -7.3608977e-09 -4.6811637e-09 -80.836223 9109.7909 7116.7198 11287.648 -7.7904668e-10 -7.2646412e-09 -4.6199494e-09 Loop time of 7.71e-07 on 1 procs for 0 steps with 48 atoms 259.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.71e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21408 ave 21408 max 21408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21408 Ave neighs/atom = 446 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9171.3861417124044237 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 -3.5932081777153666025 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5932081777153666025 3.5932081777153666025 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5932081777153666025 3.5932081777153666025 y final -3.4709367176330006011 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5932081777153666025 3.5932081777153666025 y final -3.4709367176330006011 3.4709367176330006011 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5932081777153666025 3.5932081777153666025 y final -3.4709367176330006011 3.4709367176330006011 z final -6.1681122602836540025 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5932081777153666025 3.5932081777153666025 y final -3.4709367176330006011 3.4709367176330006011 z final -6.1681122602836540025 6.1681122602836540025 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5932081777153666025 3.5932081777153666025 y final -3.4709367176330006011 3.4709367176330006011 z final -6.1681122602836540025 6.1681122602836540025 xy final 2.5835214277165986044e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5932081777153666025 3.5932081777153666025 y final -3.4709367176330006011 3.4709367176330006011 z final -6.1681122602836540025 6.1681122602836540025 xy final 2.5835214277165986044e-14 xz final 1.1929242821361674937e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5932081777153666025 3.5932081777153666025 y final -3.4709367176330006011 3.4709367176330006011 z final -6.1681122602836540025 6.1681122602836540025 xy final 2.5835214277165986044e-14 xz final 1.1929242821361674937e-13 yz final 5.0532424006033592469e-14 remap Changing box ... triclinic box = (-3.5932082 -3.470067 -6.1665668) to (3.5932082 3.470067 6.1665668) with tilt (2.5828741e-14 1.1926254e-13 5.0519762e-14) triclinic box = (-3.5932082 -3.4709367 -6.1665668) to (3.5932082 3.4709367 6.1665668) with tilt (2.5828741e-14 1.1926254e-13 5.0519762e-14) triclinic box = (-3.5932082 -3.4709367 -6.1681123) to (3.5932082 3.4709367 6.1681123) with tilt (2.5828741e-14 1.1926254e-13 5.0519762e-14) triclinic box = (-3.5932082 -3.4709367 -6.1681123) to (3.5932082 3.4709367 6.1681123) with tilt (2.5835214e-14 1.1926254e-13 5.0519762e-14) triclinic box = (-3.5932082 -3.4709367 -6.1681123) to (3.5932082 3.4709367 6.1681123) with tilt (2.5835214e-14 1.1929243e-13 5.0519762e-14) triclinic box = (-3.5932082 -3.4709367 -6.1681123) to (3.5932082 3.4709367 6.1681123) with tilt (2.5835214e-14 1.1929243e-13 5.0532424e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2954435 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0001905777 estimated relative force accuracy = 5.7391908e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.062784113 -3.5054425 8337.7133 6342.3439 10425.117 -8.5731107e-10 -7.4803844e-09 -4.8008596e-09 -80.837426 8228.6832 6259.4067 10288.79 -8.4610024e-10 -7.3825654e-09 -4.73808e-09 Loop time of 7.71e-07 on 1 procs for 0 steps with 48 atoms 259.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.71e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21408 ave 21408 max 21408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21408 Ave neighs/atom = 446 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8258.9599957263835677 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 -3.5941085054973047619 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5941085054973047619 3.5941085054973047619 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5941085054973047619 3.5941085054973047619 y final -3.4718064086171227522 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5941085054973047619 3.5941085054973047619 y final -3.4718064086171227522 3.4718064086171227522 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5941085054973047619 3.5941085054973047619 y final -3.4718064086171227522 3.4718064086171227522 z final -6.1696577657359927827 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5941085054973047619 3.5941085054973047619 y final -3.4718064086171227522 3.4718064086171227522 z final -6.1696577657359927827 6.1696577657359927827 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5941085054973047619 3.5941085054973047619 y final -3.4718064086171227522 3.4718064086171227522 z final -6.1696577657359927827 6.1696577657359927827 xy final 2.5841687645814737196e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5941085054973047619 3.5941085054973047619 y final -3.4718064086171227522 3.4718064086171227522 z final -6.1696577657359927827 6.1696577657359927827 xy final 2.5841687645814737196e-14 xz final 1.1932231857398096498e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5941085054973047619 3.5941085054973047619 y final -3.4718064086171227522 3.4718064086171227522 z final -6.1696577657359927827 6.1696577657359927827 xy final 2.5841687645814737196e-14 xz final 1.1932231857398096498e-13 yz final 5.0545085600622926668e-14 remap Changing box ... triclinic box = (-3.5941085 -3.4709367 -6.1681123) to (3.5941085 3.4709367 6.1681123) with tilt (2.5835214e-14 1.1929243e-13 5.0532424e-14) triclinic box = (-3.5941085 -3.4718064 -6.1681123) to (3.5941085 3.4718064 6.1681123) with tilt (2.5835214e-14 1.1929243e-13 5.0532424e-14) triclinic box = (-3.5941085 -3.4718064 -6.1696578) to (3.5941085 3.4718064 6.1696578) with tilt (2.5835214e-14 1.1929243e-13 5.0532424e-14) triclinic box = (-3.5941085 -3.4718064 -6.1696578) to (3.5941085 3.4718064 6.1696578) with tilt (2.5841688e-14 1.1929243e-13 5.0532424e-14) triclinic box = (-3.5941085 -3.4718064 -6.1696578) to (3.5941085 3.4718064 6.1696578) with tilt (2.5841688e-14 1.1932232e-13 5.0532424e-14) triclinic box = (-3.5941085 -3.4718064 -6.1696578) to (3.5941085 3.4718064 6.1696578) with tilt (2.5841688e-14 1.1932232e-13 5.0545086e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29543149 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019070398 estimated relative force accuracy = 5.7429937e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.055858844 -3.5054798 7450.3282 5477.5497 9420.342 -7.2181748e-10 -7.7404619e-09 -4.9170283e-09 -80.838286 7352.9023 5405.9212 9297.1547 -7.1237847e-10 -7.639242e-09 -4.8527297e-09 Loop time of 7.42e-07 on 1 procs for 0 steps with 48 atoms 134.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.42e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21408 ave 21408 max 21408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21408 Ave neighs/atom = 446 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7351.9927375450306499 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 -3.5950088332792429213 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5950088332792429213 3.5950088332792429213 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5950088332792429213 3.5950088332792429213 y final -3.4726760996012453475 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5950088332792429213 3.5950088332792429213 y final -3.4726760996012453475 3.4726760996012453475 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5950088332792429213 3.5950088332792429213 y final -3.4726760996012453475 3.4726760996012453475 z final -6.1712032711883315628 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5950088332792429213 3.5950088332792429213 y final -3.4726760996012453475 3.4726760996012453475 z final -6.1712032711883315628 6.1712032711883315628 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5950088332792429213 3.5950088332792429213 y final -3.4726760996012453475 3.4726760996012453475 z final -6.1712032711883315628 6.1712032711883315628 xy final 2.5848161014463488348e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5950088332792429213 3.5950088332792429213 y final -3.4726760996012453475 3.4726760996012453475 z final -6.1712032711883315628 6.1712032711883315628 xy final 2.5848161014463488348e-14 xz final 1.1935220893434520584e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5950088332792429213 3.5950088332792429213 y final -3.4726760996012453475 3.4726760996012453475 z final -6.1712032711883315628 6.1712032711883315628 xy final 2.5848161014463488348e-14 xz final 1.1935220893434520584e-13 yz final 5.0557747195212260868e-14 remap Changing box ... triclinic box = (-3.5950088 -3.4718064 -6.1696578) to (3.5950088 3.4718064 6.1696578) with tilt (2.5841688e-14 1.1932232e-13 5.0545086e-14) triclinic box = (-3.5950088 -3.4726761 -6.1696578) to (3.5950088 3.4726761 6.1696578) with tilt (2.5841688e-14 1.1932232e-13 5.0545086e-14) triclinic box = (-3.5950088 -3.4726761 -6.1712033) to (3.5950088 3.4726761 6.1712033) with tilt (2.5841688e-14 1.1932232e-13 5.0545086e-14) triclinic box = (-3.5950088 -3.4726761 -6.1712033) to (3.5950088 3.4726761 6.1712033) with tilt (2.5848161e-14 1.1932232e-13 5.0545086e-14) triclinic box = (-3.5950088 -3.4726761 -6.1712033) to (3.5950088 3.4726761 6.1712033) with tilt (2.5848161e-14 1.1935221e-13 5.0545086e-14) triclinic box = (-3.5950088 -3.4726761 -6.1712033) to (3.5950088 3.4726761 6.1712033) with tilt (2.5848161e-14 1.1935221e-13 5.0557747e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29541949 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019083034 estimated relative force accuracy = 5.7467991e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.048915981 -3.5055103 6562.9778 4616.9572 8420.217 -6.6659373e-10 -8.0752608e-09 -5.2188882e-09 -80.83899 6477.1555 4556.5825 8310.108 -6.5787686e-10 -7.9696628e-09 -5.1506422e-09 Loop time of 8.11e-07 on 1 procs for 0 steps with 48 atoms 123.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.11e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21376 ave 21376 max 21376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21376 Ave neighs/atom = 445.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6447.9486901448653953 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 -3.5959091610611815248 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5959091610611815248 3.5959091610611815248 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5959091610611815248 3.5959091610611815248 y final -3.4735457905853679428 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5959091610611815248 3.5959091610611815248 y final -3.4735457905853679428 3.4735457905853679428 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5959091610611815248 3.5959091610611815248 y final -3.4735457905853679428 3.4735457905853679428 z final -6.1727487766406703429 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5959091610611815248 3.5959091610611815248 y final -3.4735457905853679428 3.4735457905853679428 z final -6.1727487766406703429 6.1727487766406703429 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5959091610611815248 3.5959091610611815248 y final -3.4735457905853679428 3.4735457905853679428 z final -6.1727487766406703429 6.1727487766406703429 xy final 2.5854634383112239499e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5959091610611815248 3.5959091610611815248 y final -3.4735457905853679428 3.4735457905853679428 z final -6.1727487766406703429 6.1727487766406703429 xy final 2.5854634383112239499e-14 xz final 1.1938209929470942145e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5959091610611815248 3.5959091610611815248 y final -3.4735457905853679428 3.4735457905853679428 z final -6.1727487766406703429 6.1727487766406703429 xy final 2.5854634383112239499e-14 xz final 1.1938209929470942145e-13 yz final 5.0570408789801595068e-14 remap Changing box ... triclinic box = (-3.5959092 -3.4726761 -6.1712033) to (3.5959092 3.4726761 6.1712033) with tilt (2.5848161e-14 1.1935221e-13 5.0557747e-14) triclinic box = (-3.5959092 -3.4735458 -6.1712033) to (3.5959092 3.4735458 6.1712033) with tilt (2.5848161e-14 1.1935221e-13 5.0557747e-14) triclinic box = (-3.5959092 -3.4735458 -6.1727488) to (3.5959092 3.4735458 6.1727488) with tilt (2.5848161e-14 1.1935221e-13 5.0557747e-14) triclinic box = (-3.5959092 -3.4735458 -6.1727488) to (3.5959092 3.4735458 6.1727488) with tilt (2.5854634e-14 1.1935221e-13 5.0557747e-14) triclinic box = (-3.5959092 -3.4735458 -6.1727488) to (3.5959092 3.4735458 6.1727488) with tilt (2.5854634e-14 1.193821e-13 5.0557747e-14) triclinic box = (-3.5959092 -3.4735458 -6.1727488) to (3.5959092 3.4735458 6.1727488) with tilt (2.5854634e-14 1.193821e-13 5.0570409e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29540748 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019095679 estimated relative force accuracy = 5.7506069e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.041961261 -3.5055463 5678.0031 3755.8489 7417.6458 -6.3033888e-10 -8.4515641e-09 -5.6509362e-09 -80.839818 5603.7533 3706.7346 7320.6472 -6.2209611e-10 -8.3410452e-09 -5.5770404e-09 Loop time of 7.52e-07 on 1 procs for 0 steps with 48 atoms 266.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.52e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21344 ave 21344 max 21344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21344 Ave neighs/atom = 444.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5543.7117185620927557 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 -3.5968094888431196843 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5968094888431196843 3.5968094888431196843 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5968094888431196843 3.5968094888431196843 y final -3.474415481569490538 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5968094888431196843 3.5968094888431196843 y final -3.474415481569490538 3.474415481569490538 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5968094888431196843 3.5968094888431196843 y final -3.474415481569490538 3.474415481569490538 z final -6.174294282093009123 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5968094888431196843 3.5968094888431196843 y final -3.474415481569490538 3.474415481569490538 z final -6.174294282093009123 6.174294282093009123 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5968094888431196843 3.5968094888431196843 y final -3.474415481569490538 3.474415481569490538 z final -6.174294282093009123 6.174294282093009123 xy final 2.5861107751760990651e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5968094888431196843 3.5968094888431196843 y final -3.474415481569490538 3.474415481569490538 z final -6.174294282093009123 6.174294282093009123 xy final 2.5861107751760990651e-14 xz final 1.1941198965507366231e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5968094888431196843 3.5968094888431196843 y final -3.474415481569490538 3.474415481569490538 z final -6.174294282093009123 6.174294282093009123 xy final 2.5861107751760990651e-14 xz final 1.1941198965507366231e-13 yz final 5.0583070384390929267e-14 remap Changing box ... triclinic box = (-3.5968095 -3.4735458 -6.1727488) to (3.5968095 3.4735458 6.1727488) with tilt (2.5854634e-14 1.193821e-13 5.0570409e-14) triclinic box = (-3.5968095 -3.4744155 -6.1727488) to (3.5968095 3.4744155 6.1727488) with tilt (2.5854634e-14 1.193821e-13 5.0570409e-14) triclinic box = (-3.5968095 -3.4744155 -6.1742943) to (3.5968095 3.4744155 6.1742943) with tilt (2.5854634e-14 1.193821e-13 5.0570409e-14) triclinic box = (-3.5968095 -3.4744155 -6.1742943) to (3.5968095 3.4744155 6.1742943) with tilt (2.5861108e-14 1.193821e-13 5.0570409e-14) triclinic box = (-3.5968095 -3.4744155 -6.1742943) to (3.5968095 3.4744155 6.1742943) with tilt (2.5861108e-14 1.1941199e-13 5.0570409e-14) triclinic box = (-3.5968095 -3.4744155 -6.1742943) to (3.5968095 3.4744155 6.1742943) with tilt (2.5861108e-14 1.1941199e-13 5.058307e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29539548 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019108331 estimated relative force accuracy = 5.7544171e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.034992569 -3.5055755 4795.9251 2898.58 6418.4544 -7.0007262e-10 -8.7089237e-09 -6.1666547e-09 -80.840493 4733.21 2860.6761 6334.522 -6.9091795e-10 -8.5950394e-09 -6.086015e-09 Loop time of 7.52e-07 on 1 procs for 0 steps with 48 atoms 133.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.52e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21344 ave 21344 max 21344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21344 Ave neighs/atom = 444.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4642.8027000310057701 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 -3.5977098166250578437 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5977098166250578437 3.5977098166250578437 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5977098166250578437 3.5977098166250578437 y final -3.4752851725536131333 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5977098166250578437 3.5977098166250578437 y final -3.4752851725536131333 3.4752851725536131333 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5977098166250578437 3.5977098166250578437 y final -3.4752851725536131333 3.4752851725536131333 z final -6.1758397875453470149 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5977098166250578437 3.5977098166250578437 y final -3.4752851725536131333 3.4752851725536131333 z final -6.1758397875453470149 6.1758397875453470149 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5977098166250578437 3.5977098166250578437 y final -3.4752851725536131333 3.4752851725536131333 z final -6.1758397875453470149 6.1758397875453470149 xy final 2.5867581120409741803e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5977098166250578437 3.5977098166250578437 y final -3.4752851725536131333 3.4752851725536131333 z final -6.1758397875453470149 6.1758397875453470149 xy final 2.5867581120409741803e-14 xz final 1.1944188001543787792e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5977098166250578437 3.5977098166250578437 y final -3.4752851725536131333 3.4752851725536131333 z final -6.1758397875453470149 6.1758397875453470149 xy final 2.5867581120409741803e-14 xz final 1.1944188001543787792e-13 yz final 5.0595731978980263467e-14 remap Changing box ... triclinic box = (-3.5977098 -3.4744155 -6.1742943) to (3.5977098 3.4744155 6.1742943) with tilt (2.5861108e-14 1.1941199e-13 5.058307e-14) triclinic box = (-3.5977098 -3.4752852 -6.1742943) to (3.5977098 3.4752852 6.1742943) with tilt (2.5861108e-14 1.1941199e-13 5.058307e-14) triclinic box = (-3.5977098 -3.4752852 -6.1758398) to (3.5977098 3.4752852 6.1758398) with tilt (2.5861108e-14 1.1941199e-13 5.058307e-14) triclinic box = (-3.5977098 -3.4752852 -6.1758398) to (3.5977098 3.4752852 6.1758398) with tilt (2.5867581e-14 1.1941199e-13 5.058307e-14) triclinic box = (-3.5977098 -3.4752852 -6.1758398) to (3.5977098 3.4752852 6.1758398) with tilt (2.5867581e-14 1.1944188e-13 5.058307e-14) triclinic box = (-3.5977098 -3.4752852 -6.1758398) to (3.5977098 3.4752852 6.1758398) with tilt (2.5867581e-14 1.1944188e-13 5.0595732e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29538347 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019120992 estimated relative force accuracy = 5.7582299e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.028016617 -3.5056001 3916.117 2042.6707 5422.4269 -8.6876153e-10 -8.4700684e-09 -6.6985395e-09 -80.84106 3864.907 2015.9593 5351.5192 -8.5740096e-10 -8.3593076e-09 -6.6109445e-09 Loop time of 7.82e-07 on 1 procs for 0 steps with 48 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.82e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21344 ave 21344 max 21344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21344 Ave neighs/atom = 444.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3744.1284877563234659 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 -3.5986101444069955591 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5986101444069955591 3.5986101444069955591 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5986101444069955591 3.5986101444069955591 y final -3.4761548635377352845 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5986101444069955591 3.5986101444069955591 y final -3.4761548635377352845 3.4761548635377352845 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5986101444069955591 3.5986101444069955591 y final -3.4761548635377352845 3.4761548635377352845 z final -6.1773852929976857951 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5986101444069955591 3.5986101444069955591 y final -3.4761548635377352845 3.4761548635377352845 z final -6.1773852929976857951 6.1773852929976857951 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5986101444069955591 3.5986101444069955591 y final -3.4761548635377352845 3.4761548635377352845 z final -6.1773852929976857951 6.1773852929976857951 xy final 2.5874054489058492955e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5986101444069955591 3.5986101444069955591 y final -3.4761548635377352845 3.4761548635377352845 z final -6.1773852929976857951 6.1773852929976857951 xy final 2.5874054489058492955e-14 xz final 1.1947177037580209354e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5986101444069955591 3.5986101444069955591 y final -3.4761548635377352845 3.4761548635377352845 z final -6.1773852929976857951 6.1773852929976857951 xy final 2.5874054489058492955e-14 xz final 1.1947177037580209354e-13 yz final 5.0608393573569597667e-14 remap Changing box ... triclinic box = (-3.5986101 -3.4752852 -6.1758398) to (3.5986101 3.4752852 6.1758398) with tilt (2.5867581e-14 1.1944188e-13 5.0595732e-14) triclinic box = (-3.5986101 -3.4761549 -6.1758398) to (3.5986101 3.4761549 6.1758398) with tilt (2.5867581e-14 1.1944188e-13 5.0595732e-14) triclinic box = (-3.5986101 -3.4761549 -6.1773853) to (3.5986101 3.4761549 6.1773853) with tilt (2.5867581e-14 1.1944188e-13 5.0595732e-14) triclinic box = (-3.5986101 -3.4761549 -6.1773853) to (3.5986101 3.4761549 6.1773853) with tilt (2.5874054e-14 1.1944188e-13 5.0595732e-14) triclinic box = (-3.5986101 -3.4761549 -6.1773853) to (3.5986101 3.4761549 6.1773853) with tilt (2.5874054e-14 1.1947177e-13 5.0595732e-14) triclinic box = (-3.5986101 -3.4761549 -6.1773853) to (3.5986101 3.4761549 6.1773853) with tilt (2.5874054e-14 1.1947177e-13 5.0608394e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29537147 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019133661 estimated relative force accuracy = 5.7620451e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.021029341 -3.5056204 3038.8121 1189.0283 4429.3773 -1.0774834e-09 -8.761337e-09 -7.4819791e-09 -80.841528 2999.0744 1173.4797 4371.4556 -1.0633934e-09 -8.6467674e-09 -7.3841392e-09 Loop time of 7.02e-07 on 1 procs for 0 steps with 48 atoms 142.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.02e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21344 ave 21344 max 21344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21344 Ave neighs/atom = 444.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2848.0032078838271445 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 -3.5995104721889341626 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5995104721889341626 3.5995104721889341626 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5995104721889341626 3.5995104721889341626 y final -3.4770245545218583239 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5995104721889341626 3.5995104721889341626 y final -3.4770245545218583239 3.4770245545218583239 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5995104721889341626 3.5995104721889341626 y final -3.4770245545218583239 3.4770245545218583239 z final -6.1789307984500254634 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5995104721889341626 3.5995104721889341626 y final -3.4770245545218583239 3.4770245545218583239 z final -6.1789307984500254634 6.1789307984500254634 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5995104721889341626 3.5995104721889341626 y final -3.4770245545218583239 3.4770245545218583239 z final -6.1789307984500254634 6.1789307984500254634 xy final 2.5880527857707244107e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5995104721889341626 3.5995104721889341626 y final -3.4770245545218583239 3.4770245545218583239 z final -6.1789307984500254634 6.1789307984500254634 xy final 2.5880527857707244107e-14 xz final 1.1950166073616633439e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5995104721889341626 3.5995104721889341626 y final -3.4770245545218583239 3.4770245545218583239 z final -6.1789307984500254634 6.1789307984500254634 xy final 2.5880527857707244107e-14 xz final 1.1950166073616633439e-13 yz final 5.0621055168158931866e-14 remap Changing box ... triclinic box = (-3.5995105 -3.4761549 -6.1773853) to (3.5995105 3.4761549 6.1773853) with tilt (2.5874054e-14 1.1947177e-13 5.0608394e-14) triclinic box = (-3.5995105 -3.4770246 -6.1773853) to (3.5995105 3.4770246 6.1773853) with tilt (2.5874054e-14 1.1947177e-13 5.0608394e-14) triclinic box = (-3.5995105 -3.4770246 -6.1789308) to (3.5995105 3.4770246 6.1789308) with tilt (2.5874054e-14 1.1947177e-13 5.0608394e-14) triclinic box = (-3.5995105 -3.4770246 -6.1789308) to (3.5995105 3.4770246 6.1789308) with tilt (2.5880528e-14 1.1947177e-13 5.0608394e-14) triclinic box = (-3.5995105 -3.4770246 -6.1789308) to (3.5995105 3.4770246 6.1789308) with tilt (2.5880528e-14 1.1950166e-13 5.0608394e-14) triclinic box = (-3.5995105 -3.4770246 -6.1789308) to (3.5995105 3.4770246 6.1789308) with tilt (2.5880528e-14 1.1950166e-13 5.0621055e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29535946 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019146338 estimated relative force accuracy = 5.7658627e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.014033445 -3.5056299 2166.172 338.35148 3441.3101 -1.0871398e-09 -9.2789998e-09 -7.8742006e-09 -80.841746 2137.8456 333.92695 3396.309 -1.0729235e-09 -9.1576608e-09 -7.7712318e-09 Loop time of 7.32e-07 on 1 procs for 0 steps with 48 atoms 136.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.32e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21312 ave 21312 max 21312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21312 Ave neighs/atom = 444 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1956.0271820492100687 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 -3.600410799970872322 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.600410799970872322 3.600410799970872322 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.600410799970872322 3.600410799970872322 y final -3.477894245505980475 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.600410799970872322 3.600410799970872322 y final -3.477894245505980475 3.477894245505980475 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.600410799970872322 3.600410799970872322 y final -3.477894245505980475 3.477894245505980475 z final -6.1804763039023633553 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.600410799970872322 3.600410799970872322 y final -3.477894245505980475 3.477894245505980475 z final -6.1804763039023633553 6.1804763039023633553 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.600410799970872322 3.600410799970872322 y final -3.477894245505980475 3.477894245505980475 z final -6.1804763039023633553 6.1804763039023633553 xy final 2.5887001226355995259e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.600410799970872322 3.600410799970872322 y final -3.477894245505980475 3.477894245505980475 z final -6.1804763039023633553 6.1804763039023633553 xy final 2.5887001226355995259e-14 xz final 1.1953155109653055001e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.600410799970872322 3.600410799970872322 y final -3.477894245505980475 3.477894245505980475 z final -6.1804763039023633553 6.1804763039023633553 xy final 2.5887001226355995259e-14 xz final 1.1953155109653055001e-13 yz final 5.0633716762748266066e-14 remap Changing box ... triclinic box = (-3.6004108 -3.4770246 -6.1789308) to (3.6004108 3.4770246 6.1789308) with tilt (2.5880528e-14 1.1950166e-13 5.0621055e-14) triclinic box = (-3.6004108 -3.4778942 -6.1789308) to (3.6004108 3.4778942 6.1789308) with tilt (2.5880528e-14 1.1950166e-13 5.0621055e-14) triclinic box = (-3.6004108 -3.4778942 -6.1804763) to (3.6004108 3.4778942 6.1804763) with tilt (2.5880528e-14 1.1950166e-13 5.0621055e-14) triclinic box = (-3.6004108 -3.4778942 -6.1804763) to (3.6004108 3.4778942 6.1804763) with tilt (2.5887001e-14 1.1950166e-13 5.0621055e-14) triclinic box = (-3.6004108 -3.4778942 -6.1804763) to (3.6004108 3.4778942 6.1804763) with tilt (2.5887001e-14 1.1953155e-13 5.0621055e-14) triclinic box = (-3.6004108 -3.4778942 -6.1804763) to (3.6004108 3.4778942 6.1804763) with tilt (2.5887001e-14 1.1953155e-13 5.0633717e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29534746 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019159023 estimated relative force accuracy = 5.7696828e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.0070249715 -3.5056383 1294.0394 -510.17569 2454.6281 -9.2550339e-10 -9.271946e-09 -8.1083328e-09 -80.841941 1277.1176 -503.50426 2422.5296 -9.1340083e-10 -9.1506993e-09 -8.0023023e-09 Loop time of 7.12e-07 on 1 procs for 0 steps with 48 atoms 140.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.12e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21312 ave 21312 max 21312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21312 Ave neighs/atom = 444 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1065.3809888475775551 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 -3.6013111277528104814 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6013111277528104814 3.6013111277528104814 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6013111277528104814 3.6013111277528104814 y final -3.4787639364901030703 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6013111277528104814 3.6013111277528104814 y final -3.4787639364901030703 3.4787639364901030703 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6013111277528104814 3.6013111277528104814 y final -3.4787639364901030703 3.4787639364901030703 z final -6.1820218093547021354 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6013111277528104814 3.6013111277528104814 y final -3.4787639364901030703 3.4787639364901030703 z final -6.1820218093547021354 6.1820218093547021354 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6013111277528104814 3.6013111277528104814 y final -3.4787639364901030703 3.4787639364901030703 z final -6.1820218093547021354 6.1820218093547021354 xy final 2.5893474595004746411e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6013111277528104814 3.6013111277528104814 y final -3.4787639364901030703 3.4787639364901030703 z final -6.1820218093547021354 6.1820218093547021354 xy final 2.5893474595004746411e-14 xz final 1.1956144145689476562e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6013111277528104814 3.6013111277528104814 y final -3.4787639364901030703 3.4787639364901030703 z final -6.1820218093547021354 6.1820218093547021354 xy final 2.5893474595004746411e-14 xz final 1.1956144145689476562e-13 yz final 5.0646378357337600266e-14 remap Changing box ... triclinic box = (-3.6013111 -3.4778942 -6.1804763) to (3.6013111 3.4778942 6.1804763) with tilt (2.5887001e-14 1.1953155e-13 5.0633717e-14) triclinic box = (-3.6013111 -3.4787639 -6.1804763) to (3.6013111 3.4787639 6.1804763) with tilt (2.5887001e-14 1.1953155e-13 5.0633717e-14) triclinic box = (-3.6013111 -3.4787639 -6.1820218) to (3.6013111 3.4787639 6.1820218) with tilt (2.5887001e-14 1.1953155e-13 5.0633717e-14) triclinic box = (-3.6013111 -3.4787639 -6.1820218) to (3.6013111 3.4787639 6.1820218) with tilt (2.5893475e-14 1.1953155e-13 5.0633717e-14) triclinic box = (-3.6013111 -3.4787639 -6.1820218) to (3.6013111 3.4787639 6.1820218) with tilt (2.5893475e-14 1.1956144e-13 5.0633717e-14) triclinic box = (-3.6013111 -3.4787639 -6.1820218) to (3.6013111 3.4787639 6.1820218) with tilt (2.5893475e-14 1.1956144e-13 5.0646378e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29533546 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019171716 estimated relative force accuracy = 5.7735054e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.0016209926 -3.5056427 424.43284 -1356.3513 1470.868 -1.0365836e-09 -9.7074195e-09 -8.5315897e-09 -80.842042 418.88264 -1338.6147 1451.6339 -1.0230285e-09 -9.5804782e-09 -8.4200244e-09 Loop time of 7.42e-07 on 1 procs for 0 steps with 48 atoms 134.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.42e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21312 ave 21312 max 21312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21312 Ave neighs/atom = 444 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 177.30062628455218032 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 -3.602211455534749085 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.602211455534749085 3.602211455534749085 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.602211455534749085 3.602211455534749085 y final -3.4796336274742256656 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.602211455534749085 3.602211455534749085 y final -3.4796336274742256656 3.4796336274742256656 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.602211455534749085 3.602211455534749085 y final -3.4796336274742256656 3.4796336274742256656 z final -6.1835673148070409155 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.602211455534749085 3.602211455534749085 y final -3.4796336274742256656 3.4796336274742256656 z final -6.1835673148070409155 6.1835673148070409155 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.602211455534749085 3.602211455534749085 y final -3.4796336274742256656 3.4796336274742256656 z final -6.1835673148070409155 6.1835673148070409155 xy final 2.5899947963653500718e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.602211455534749085 3.602211455534749085 y final -3.4796336274742256656 3.4796336274742256656 z final -6.1835673148070409155 6.1835673148070409155 xy final 2.5899947963653500718e-14 xz final 1.1959133181725900648e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.602211455534749085 3.602211455534749085 y final -3.4796336274742256656 3.4796336274742256656 z final -6.1835673148070409155 6.1835673148070409155 xy final 2.5899947963653500718e-14 xz final 1.1959133181725900648e-13 yz final 5.0659039951926940776e-14 remap Changing box ... triclinic box = (-3.6022115 -3.4787639 -6.1820218) to (3.6022115 3.4787639 6.1820218) with tilt (2.5893475e-14 1.1956144e-13 5.0646378e-14) triclinic box = (-3.6022115 -3.4796336 -6.1820218) to (3.6022115 3.4796336 6.1820218) with tilt (2.5893475e-14 1.1956144e-13 5.0646378e-14) triclinic box = (-3.6022115 -3.4796336 -6.1835673) to (3.6022115 3.4796336 6.1835673) with tilt (2.5893475e-14 1.1956144e-13 5.0646378e-14) triclinic box = (-3.6022115 -3.4796336 -6.1835673) to (3.6022115 3.4796336 6.1835673) with tilt (2.5899948e-14 1.1956144e-13 5.0646378e-14) triclinic box = (-3.6022115 -3.4796336 -6.1835673) to (3.6022115 3.4796336 6.1835673) with tilt (2.5899948e-14 1.1959133e-13 5.0646378e-14) triclinic box = (-3.6022115 -3.4796336 -6.1835673) to (3.6022115 3.4796336 6.1835673) with tilt (2.5899948e-14 1.1959133e-13 5.065904e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29532345 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019184418 estimated relative force accuracy = 5.7773304e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.0070244696 -3.5056398 -441.96657 -2199.9747 490.40971 -1.1036295e-09 -9.9190542e-09 -8.9121412e-09 -80.841976 -436.18709 -2171.2062 483.99675 -1.0891976e-09 -9.7893454e-09 -8.7955995e-09 Loop time of 7.82e-07 on 1 procs for 0 steps with 48 atoms 127.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.82e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21312 ave 21312 max 21312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21312 Ave neighs/atom = 444 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6031117833166868003 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6031117833166868003 3.6031117833166868003 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6031117833166868003 3.6031117833166868003 y final -3.4805033184583478167 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6031117833166868003 3.6031117833166868003 y final -3.4805033184583478167 3.4805033184583478167 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6031117833166868003 3.6031117833166868003 y final -3.4805033184583478167 3.4805033184583478167 z final -6.1851128202593788075 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6031117833166868003 3.6031117833166868003 y final -3.4805033184583478167 3.4805033184583478167 z final -6.1851128202593788075 6.1851128202593788075 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6031117833166868003 3.6031117833166868003 y final -3.4805033184583478167 3.4805033184583478167 z final -6.1851128202593788075 6.1851128202593788075 xy final 2.5906421332302248715e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6031117833166868003 3.6031117833166868003 y final -3.4805033184583478167 3.4805033184583478167 z final -6.1851128202593788075 6.1851128202593788075 xy final 2.5906421332302248715e-14 xz final 1.1962122217762319685e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6031117833166868003 3.6031117833166868003 y final -3.4805033184583478167 3.4805033184583478167 z final -6.1851128202593788075 6.1851128202593788075 xy final 2.5906421332302248715e-14 xz final 1.1962122217762319685e-13 yz final 5.0671701546516268665e-14 remap Changing box ... triclinic box = (-3.6031118 -3.4796336 -6.1835673) to (3.6031118 3.4796336 6.1835673) with tilt (2.5899948e-14 1.1959133e-13 5.065904e-14) triclinic box = (-3.6031118 -3.4805033 -6.1835673) to (3.6031118 3.4805033 6.1835673) with tilt (2.5899948e-14 1.1959133e-13 5.065904e-14) triclinic box = (-3.6031118 -3.4805033 -6.1851128) to (3.6031118 3.4805033 6.1851128) with tilt (2.5899948e-14 1.1959133e-13 5.065904e-14) triclinic box = (-3.6031118 -3.4805033 -6.1851128) to (3.6031118 3.4805033 6.1851128) with tilt (2.5906421e-14 1.1959133e-13 5.065904e-14) triclinic box = (-3.6031118 -3.4805033 -6.1851128) to (3.6031118 3.4805033 6.1851128) with tilt (2.5906421e-14 1.1962122e-13 5.065904e-14) triclinic box = (-3.6031118 -3.4805033 -6.1851128) to (3.6031118 3.4805033 6.1851128) with tilt (2.5906421e-14 1.1962122e-13 5.0671702e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29531145 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019197127 estimated relative force accuracy = 5.7811579e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.014068953 -3.5056297 -1306.5284 -3039.8829 -486.38253 -1.1308222e-09 -1.0574043e-08 -9.2162888e-09 -80.841743 -1289.4433 -3000.1311 -480.02224 -1.1160348e-09 -1.0435769e-08 -9.0957699e-09 Loop time of 7.52e-07 on 1 procs for 0 steps with 48 atoms 266.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.52e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21280 ave 21280 max 21280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21280 Ave neighs/atom = 443.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6040121110986254038 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6040121110986254038 3.6040121110986254038 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6040121110986254038 3.6040121110986254038 y final -3.4813730094424708561 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6040121110986254038 3.6040121110986254038 y final -3.4813730094424708561 3.4813730094424708561 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6040121110986254038 3.6040121110986254038 y final -3.4813730094424708561 3.4813730094424708561 z final -6.1866583257117184758 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6040121110986254038 3.6040121110986254038 y final -3.4813730094424708561 3.4813730094424708561 z final -6.1866583257117184758 6.1866583257117184758 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6040121110986254038 3.6040121110986254038 y final -3.4813730094424708561 3.4813730094424708561 z final -6.1866583257117184758 6.1866583257117184758 xy final 2.5912894700950999866e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6040121110986254038 3.6040121110986254038 y final -3.4813730094424708561 3.4813730094424708561 z final -6.1866583257117184758 6.1866583257117184758 xy final 2.5912894700950999866e-14 xz final 1.196511125379874377e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6040121110986254038 3.6040121110986254038 y final -3.4813730094424708561 3.4813730094424708561 z final -6.1866583257117184758 6.1866583257117184758 xy final 2.5912894700950999866e-14 xz final 1.196511125379874377e-13 yz final 5.0684363141105602865e-14 remap Changing box ... triclinic box = (-3.6040121 -3.4805033 -6.1851128) to (3.6040121 3.4805033 6.1851128) with tilt (2.5906421e-14 1.1962122e-13 5.0671702e-14) triclinic box = (-3.6040121 -3.481373 -6.1851128) to (3.6040121 3.481373 6.1851128) with tilt (2.5906421e-14 1.1962122e-13 5.0671702e-14) triclinic box = (-3.6040121 -3.481373 -6.1866583) to (3.6040121 3.481373 6.1866583) with tilt (2.5906421e-14 1.1962122e-13 5.0671702e-14) triclinic box = (-3.6040121 -3.481373 -6.1866583) to (3.6040121 3.481373 6.1866583) with tilt (2.5912895e-14 1.1962122e-13 5.0671702e-14) triclinic box = (-3.6040121 -3.481373 -6.1866583) to (3.6040121 3.481373 6.1866583) with tilt (2.5912895e-14 1.1965111e-13 5.0671702e-14) triclinic box = (-3.6040121 -3.481373 -6.1866583) to (3.6040121 3.481373 6.1866583) with tilt (2.5912895e-14 1.1965111e-13 5.0684363e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29529945 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019209845 estimated relative force accuracy = 5.7849879e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.021120021 -3.5056174 -2168.3629 -3878.7355 -1460.8482 -1.0477888e-09 -1.1071261e-08 -9.6588243e-09 -80.841459 -2140.0078 -3828.0143 -1441.7451 -1.0340872e-09 -1.0926485e-08 -9.5325185e-09 Loop time of 7.41e-07 on 1 procs for 0 steps with 48 atoms 135.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.41e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21280 ave 21280 max 21280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21280 Ave neighs/atom = 443.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6049124388805626751 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6049124388805626751 3.6049124388805626751 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6049124388805626751 3.6049124388805626751 y final -3.4822427004265930073 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6049124388805626751 3.6049124388805626751 y final -3.4822427004265930073 3.4822427004265930073 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6049124388805626751 3.6049124388805626751 y final -3.4822427004265930073 3.4822427004265930073 z final -6.1882038311640563677 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6049124388805626751 3.6049124388805626751 y final -3.4822427004265930073 3.4822427004265930073 z final -6.1882038311640563677 6.1882038311640563677 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6049124388805626751 3.6049124388805626751 y final -3.4822427004265930073 3.4822427004265930073 z final -6.1882038311640563677 6.1882038311640563677 xy final 2.5919368069599747863e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6049124388805626751 3.6049124388805626751 y final -3.4822427004265930073 3.4822427004265930073 z final -6.1882038311640563677 6.1882038311640563677 xy final 2.5919368069599747863e-14 xz final 1.1968100289835165332e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6049124388805626751 3.6049124388805626751 y final -3.4822427004265930073 3.4822427004265930073 z final -6.1882038311640563677 6.1882038311640563677 xy final 2.5919368069599747863e-14 xz final 1.1968100289835165332e-13 yz final 5.0697024735694930754e-14 remap Changing box ... triclinic box = (-3.6049124 -3.481373 -6.1866583) to (3.6049124 3.481373 6.1866583) with tilt (2.5912895e-14 1.1965111e-13 5.0684363e-14) triclinic box = (-3.6049124 -3.4822427 -6.1866583) to (3.6049124 3.4822427 6.1866583) with tilt (2.5912895e-14 1.1965111e-13 5.0684363e-14) triclinic box = (-3.6049124 -3.4822427 -6.1882038) to (3.6049124 3.4822427 6.1882038) with tilt (2.5912895e-14 1.1965111e-13 5.0684363e-14) triclinic box = (-3.6049124 -3.4822427 -6.1882038) to (3.6049124 3.4822427 6.1882038) with tilt (2.5919368e-14 1.1965111e-13 5.0684363e-14) triclinic box = (-3.6049124 -3.4822427 -6.1882038) to (3.6049124 3.4822427 6.1882038) with tilt (2.5919368e-14 1.19681e-13 5.0684363e-14) triclinic box = (-3.6049124 -3.4822427 -6.1882038) to (3.6049124 3.4822427 6.1882038) with tilt (2.5919368e-14 1.19681e-13 5.0697025e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29528745 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019222571 estimated relative force accuracy = 5.7888203e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.02818572 -3.5055954 -3027.8184 -4713.702 -2431.1377 -1.0278167e-09 -1.1517855e-08 -9.9116831e-09 -80.840951 -2988.2244 -4652.0622 -2399.3464 -1.0143762e-09 -1.1367239e-08 -9.7820707e-09 Loop time of 8.22e-07 on 1 procs for 0 steps with 48 atoms 121.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.22e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21248 ave 21248 max 21248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21248 Ave neighs/atom = 442.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6058127666625012786 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6058127666625012786 3.6058127666625012786 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6058127666625012786 3.6058127666625012786 y final -3.4831123914107156025 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6058127666625012786 3.6058127666625012786 y final -3.4831123914107156025 3.4831123914107156025 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6058127666625012786 3.6058127666625012786 y final -3.4831123914107156025 3.4831123914107156025 z final -6.1897493366163951478 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6058127666625012786 3.6058127666625012786 y final -3.4831123914107156025 3.4831123914107156025 z final -6.1897493366163951478 6.1897493366163951478 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6058127666625012786 3.6058127666625012786 y final -3.4831123914107156025 3.4831123914107156025 z final -6.1897493366163951478 6.1897493366163951478 xy final 2.592584143824850217e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6058127666625012786 3.6058127666625012786 y final -3.4831123914107156025 3.4831123914107156025 z final -6.1897493366163951478 6.1897493366163951478 xy final 2.592584143824850217e-14 xz final 1.1971089325871586893e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6058127666625012786 3.6058127666625012786 y final -3.4831123914107156025 3.4831123914107156025 z final -6.1897493366163951478 6.1897493366163951478 xy final 2.592584143824850217e-14 xz final 1.1971089325871586893e-13 yz final 5.0709686330284271264e-14 remap Changing box ... triclinic box = (-3.6058128 -3.4822427 -6.1882038) to (3.6058128 3.4822427 6.1882038) with tilt (2.5919368e-14 1.19681e-13 5.0697025e-14) triclinic box = (-3.6058128 -3.4831124 -6.1882038) to (3.6058128 3.4831124 6.1882038) with tilt (2.5919368e-14 1.19681e-13 5.0697025e-14) triclinic box = (-3.6058128 -3.4831124 -6.1897493) to (3.6058128 3.4831124 6.1897493) with tilt (2.5919368e-14 1.19681e-13 5.0697025e-14) triclinic box = (-3.6058128 -3.4831124 -6.1897493) to (3.6058128 3.4831124 6.1897493) with tilt (2.5925841e-14 1.19681e-13 5.0697025e-14) triclinic box = (-3.6058128 -3.4831124 -6.1897493) to (3.6058128 3.4831124 6.1897493) with tilt (2.5925841e-14 1.1971089e-13 5.0697025e-14) triclinic box = (-3.6058128 -3.4831124 -6.1897493) to (3.6058128 3.4831124 6.1897493) with tilt (2.5925841e-14 1.1971089e-13 5.0709686e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29527545 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019235305 estimated relative force accuracy = 5.7926551e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.035258092 -3.5055729 -3884.8495 -5547.6916 -3399.6009 -9.2105006e-10 -1.1894049e-08 -1.0304283e-08 -80.840431 -3834.0483 -5475.1459 -3355.1452 -9.0900574e-10 -1.1738513e-08 -1.0169537e-08 Loop time of 7.31e-07 on 1 procs for 0 steps with 48 atoms 273.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21248 ave 21248 max 21248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21248 Ave neighs/atom = 442.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6067130944444398821 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6067130944444398821 3.6067130944444398821 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6067130944444398821 3.6067130944444398821 y final -3.4839820823948386419 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6067130944444398821 3.6067130944444398821 y final -3.4839820823948386419 3.4839820823948386419 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6067130944444398821 3.6067130944444398821 y final -3.4839820823948386419 3.4839820823948386419 z final -6.1912948420687348161 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6067130944444398821 3.6067130944444398821 y final -3.4839820823948386419 3.4839820823948386419 z final -6.1912948420687348161 6.1912948420687348161 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6067130944444398821 3.6067130944444398821 y final -3.4839820823948386419 3.4839820823948386419 z final -6.1912948420687348161 6.1912948420687348161 xy final 2.5932314806897256478e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6067130944444398821 3.6067130944444398821 y final -3.4839820823948386419 3.4839820823948386419 z final -6.1912948420687348161 6.1912948420687348161 xy final 2.5932314806897256478e-14 xz final 1.1974078361908010979e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6067130944444398821 3.6067130944444398821 y final -3.4839820823948386419 3.4839820823948386419 z final -6.1912948420687348161 6.1912948420687348161 xy final 2.5932314806897256478e-14 xz final 1.1974078361908010979e-13 yz final 5.0722347924873611775e-14 remap Changing box ... triclinic box = (-3.6067131 -3.4831124 -6.1897493) to (3.6067131 3.4831124 6.1897493) with tilt (2.5925841e-14 1.1971089e-13 5.0709686e-14) triclinic box = (-3.6067131 -3.4839821 -6.1897493) to (3.6067131 3.4839821 6.1897493) with tilt (2.5925841e-14 1.1971089e-13 5.0709686e-14) triclinic box = (-3.6067131 -3.4839821 -6.1912948) to (3.6067131 3.4839821 6.1912948) with tilt (2.5925841e-14 1.1971089e-13 5.0709686e-14) triclinic box = (-3.6067131 -3.4839821 -6.1912948) to (3.6067131 3.4839821 6.1912948) with tilt (2.5932315e-14 1.1971089e-13 5.0709686e-14) triclinic box = (-3.6067131 -3.4839821 -6.1912948) to (3.6067131 3.4839821 6.1912948) with tilt (2.5932315e-14 1.1974078e-13 5.0709686e-14) triclinic box = (-3.6067131 -3.4839821 -6.1912948) to (3.6067131 3.4839821 6.1912948) with tilt (2.5932315e-14 1.1974078e-13 5.0722348e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29526345 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019248048 estimated relative force accuracy = 5.7964924e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.042339485 -3.5055331 -4732.2642 -6379.2521 -4363.3745 -8.6084198e-10 -1.1891016e-08 -1.0609985e-08 -80.839514 -4670.3816 -6295.8323 -4306.3158 -8.4958497e-10 -1.173552e-08 -1.0471241e-08 Loop time of 6.62e-07 on 1 procs for 0 steps with 48 atoms 151.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.62e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21248 ave 21248 max 21248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21248 Ave neighs/atom = 442.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6076134222263775975 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6076134222263775975 3.6076134222263775975 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6076134222263775975 3.6076134222263775975 y final -3.484851773378960349 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6076134222263775975 3.6076134222263775975 y final -3.484851773378960349 3.484851773378960349 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6076134222263775975 3.6076134222263775975 y final -3.484851773378960349 3.484851773378960349 z final -6.192840347521072708 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6076134222263775975 3.6076134222263775975 y final -3.484851773378960349 3.484851773378960349 z final -6.192840347521072708 6.192840347521072708 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6076134222263775975 3.6076134222263775975 y final -3.484851773378960349 3.484851773378960349 z final -6.192840347521072708 6.192840347521072708 xy final 2.5938788175546001319e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6076134222263775975 3.6076134222263775975 y final -3.484851773378960349 3.484851773378960349 z final -6.192840347521072708 6.192840347521072708 xy final 2.5938788175546001319e-14 xz final 1.197706739794443254e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6076134222263775975 3.6076134222263775975 y final -3.484851773378960349 3.484851773378960349 z final -6.192840347521072708 6.192840347521072708 xy final 2.5938788175546001319e-14 xz final 1.197706739794443254e-13 yz final 5.0735009519462939664e-14 remap Changing box ... triclinic box = (-3.6076134 -3.4839821 -6.1912948) to (3.6076134 3.4839821 6.1912948) with tilt (2.5932315e-14 1.1974078e-13 5.0722348e-14) triclinic box = (-3.6076134 -3.4848518 -6.1912948) to (3.6076134 3.4848518 6.1912948) with tilt (2.5932315e-14 1.1974078e-13 5.0722348e-14) triclinic box = (-3.6076134 -3.4848518 -6.1928403) to (3.6076134 3.4848518 6.1928403) with tilt (2.5932315e-14 1.1974078e-13 5.0722348e-14) triclinic box = (-3.6076134 -3.4848518 -6.1928403) to (3.6076134 3.4848518 6.1928403) with tilt (2.5938788e-14 1.1974078e-13 5.0722348e-14) triclinic box = (-3.6076134 -3.4848518 -6.1928403) to (3.6076134 3.4848518 6.1928403) with tilt (2.5938788e-14 1.1977067e-13 5.0722348e-14) triclinic box = (-3.6076134 -3.4848518 -6.1928403) to (3.6076134 3.4848518 6.1928403) with tilt (2.5938788e-14 1.1977067e-13 5.073501e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29525145 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019260798 estimated relative force accuracy = 5.8003322e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.049432899 -3.5054983 -5584.196 -7208.2324 -5325.53 -9.5478784e-10 -1.1965929e-08 -1.0551694e-08 -80.838712 -5511.173 -7113.9723 -5255.8895 -9.4230233e-10 -1.1809454e-08 -1.0413712e-08 Loop time of 8.02e-07 on 1 procs for 0 steps with 48 atoms 124.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.02e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21248 ave 21248 max 21248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21248 Ave neighs/atom = 442.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.608513750008316201 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.608513750008316201 3.608513750008316201 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.608513750008316201 3.608513750008316201 y final -3.4857214643630833883 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.608513750008316201 3.608513750008316201 y final -3.4857214643630833883 3.4857214643630833883 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.608513750008316201 3.608513750008316201 y final -3.4857214643630833883 3.4857214643630833883 z final -6.1943858529734114882 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.608513750008316201 3.608513750008316201 y final -3.4857214643630833883 3.4857214643630833883 z final -6.1943858529734114882 6.1943858529734114882 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.608513750008316201 3.608513750008316201 y final -3.4857214643630833883 3.4857214643630833883 z final -6.1943858529734114882 6.1943858529734114882 xy final 2.5945261544194755626e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.608513750008316201 3.608513750008316201 y final -3.4857214643630833883 3.4857214643630833883 z final -6.1943858529734114882 6.1943858529734114882 xy final 2.5945261544194755626e-14 xz final 1.1980056433980856626e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.608513750008316201 3.608513750008316201 y final -3.4857214643630833883 3.4857214643630833883 z final -6.1943858529734114882 6.1943858529734114882 xy final 2.5945261544194755626e-14 xz final 1.1980056433980856626e-13 yz final 5.0747671114052273863e-14 remap Changing box ... triclinic box = (-3.6085138 -3.4848518 -6.1928403) to (3.6085138 3.4848518 6.1928403) with tilt (2.5938788e-14 1.1977067e-13 5.073501e-14) triclinic box = (-3.6085138 -3.4857215 -6.1928403) to (3.6085138 3.4857215 6.1928403) with tilt (2.5938788e-14 1.1977067e-13 5.073501e-14) triclinic box = (-3.6085138 -3.4857215 -6.1943859) to (3.6085138 3.4857215 6.1943859) with tilt (2.5938788e-14 1.1977067e-13 5.073501e-14) triclinic box = (-3.6085138 -3.4857215 -6.1943859) to (3.6085138 3.4857215 6.1943859) with tilt (2.5945262e-14 1.1977067e-13 5.073501e-14) triclinic box = (-3.6085138 -3.4857215 -6.1943859) to (3.6085138 3.4857215 6.1943859) with tilt (2.5945262e-14 1.1980056e-13 5.073501e-14) triclinic box = (-3.6085138 -3.4857215 -6.1943859) to (3.6085138 3.4857215 6.1943859) with tilt (2.5945262e-14 1.1980056e-13 5.0747671e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29523945 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019273557 estimated relative force accuracy = 5.8041745e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.056538297 -3.5054558 -6433.4146 -8034.9769 -6281.2344 -9.9577404e-10 -1.1761075e-08 -1.0561359e-08 -80.837731 -6349.2865 -7929.9057 -6199.0964 -9.8275257e-10 -1.1607279e-08 -1.0423251e-08 Loop time of 8.02e-07 on 1 procs for 0 steps with 48 atoms 124.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.02e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21216 ave 21216 max 21216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21216 Ave neighs/atom = 442 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6094140777902548045 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6094140777902548045 3.6094140777902548045 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6094140777902548045 3.6094140777902548045 y final -3.4865911553472059836 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6094140777902548045 3.6094140777902548045 y final -3.4865911553472059836 3.4865911553472059836 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6094140777902548045 3.6094140777902548045 y final -3.4865911553472059836 3.4865911553472059836 z final -6.1959313584257511565 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6094140777902548045 3.6094140777902548045 y final -3.4865911553472059836 3.4865911553472059836 z final -6.1959313584257511565 6.1959313584257511565 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6094140777902548045 3.6094140777902548045 y final -3.4865911553472059836 3.4865911553472059836 z final -6.1959313584257511565 6.1959313584257511565 xy final 2.5951734912843509933e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6094140777902548045 3.6094140777902548045 y final -3.4865911553472059836 3.4865911553472059836 z final -6.1959313584257511565 6.1959313584257511565 xy final 2.5951734912843509933e-14 xz final 1.1983045470017278187e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6094140777902548045 3.6094140777902548045 y final -3.4865911553472059836 3.4865911553472059836 z final -6.1959313584257511565 6.1959313584257511565 xy final 2.5951734912843509933e-14 xz final 1.1983045470017278187e-13 yz final 5.0760332708641614374e-14 remap Changing box ... triclinic box = (-3.6094141 -3.4857215 -6.1943859) to (3.6094141 3.4857215 6.1943859) with tilt (2.5945262e-14 1.1980056e-13 5.0747671e-14) triclinic box = (-3.6094141 -3.4865912 -6.1943859) to (3.6094141 3.4865912 6.1943859) with tilt (2.5945262e-14 1.1980056e-13 5.0747671e-14) triclinic box = (-3.6094141 -3.4865912 -6.1959314) to (3.6094141 3.4865912 6.1959314) with tilt (2.5945262e-14 1.1980056e-13 5.0747671e-14) triclinic box = (-3.6094141 -3.4865912 -6.1959314) to (3.6094141 3.4865912 6.1959314) with tilt (2.5951735e-14 1.1980056e-13 5.0747671e-14) triclinic box = (-3.6094141 -3.4865912 -6.1959314) to (3.6094141 3.4865912 6.1959314) with tilt (2.5951735e-14 1.1983045e-13 5.0747671e-14) triclinic box = (-3.6094141 -3.4865912 -6.1959314) to (3.6094141 3.4865912 6.1959314) with tilt (2.5951735e-14 1.1983045e-13 5.0760333e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29522745 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019286324 estimated relative force accuracy = 5.8080192e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.063652283 -3.5054112 -7280.4815 -8859.4449 -7237.5451 -9.283967e-10 -1.2195343e-08 -1.0411868e-08 -80.836703 -7185.2766 -8743.5923 -7142.9017 -9.1625631e-10 -1.2035868e-08 -1.0275715e-08 Loop time of 7.41e-07 on 1 procs for 0 steps with 48 atoms 269.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.41e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21184 ave 21184 max 21184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21184 Ave neighs/atom = 441.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6103144055721925199 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6103144055721925199 3.6103144055721925199 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6103144055721925199 3.6103144055721925199 y final -3.4874608463313281348 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6103144055721925199 3.6103144055721925199 y final -3.4874608463313281348 3.4874608463313281348 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6103144055721925199 3.6103144055721925199 y final -3.4874608463313281348 3.4874608463313281348 z final -6.1974768638780881602 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6103144055721925199 3.6103144055721925199 y final -3.4874608463313281348 3.4874608463313281348 z final -6.1974768638780881602 6.1974768638780881602 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6103144055721925199 3.6103144055721925199 y final -3.4874608463313281348 3.4874608463313281348 z final -6.1974768638780881602 6.1974768638780881602 xy final 2.595820828149225793e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6103144055721925199 3.6103144055721925199 y final -3.4874608463313281348 3.4874608463313281348 z final -6.1974768638780881602 6.1974768638780881602 xy final 2.595820828149225793e-14 xz final 1.1986034506053699748e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6103144055721925199 3.6103144055721925199 y final -3.4874608463313281348 3.4874608463313281348 z final -6.1974768638780881602 6.1974768638780881602 xy final 2.595820828149225793e-14 xz final 1.1986034506053699748e-13 yz final 5.0772994303230942263e-14 remap Changing box ... triclinic box = (-3.6103144 -3.4865912 -6.1959314) to (3.6103144 3.4865912 6.1959314) with tilt (2.5951735e-14 1.1983045e-13 5.0760333e-14) triclinic box = (-3.6103144 -3.4874608 -6.1959314) to (3.6103144 3.4874608 6.1959314) with tilt (2.5951735e-14 1.1983045e-13 5.0760333e-14) triclinic box = (-3.6103144 -3.4874608 -6.1974769) to (3.6103144 3.4874608 6.1974769) with tilt (2.5951735e-14 1.1983045e-13 5.0760333e-14) triclinic box = (-3.6103144 -3.4874608 -6.1974769) to (3.6103144 3.4874608 6.1974769) with tilt (2.5958208e-14 1.1983045e-13 5.0760333e-14) triclinic box = (-3.6103144 -3.4874608 -6.1974769) to (3.6103144 3.4874608 6.1974769) with tilt (2.5958208e-14 1.1986035e-13 5.0760333e-14) triclinic box = (-3.6103144 -3.4874608 -6.1974769) to (3.6103144 3.4874608 6.1974769) with tilt (2.5958208e-14 1.1986035e-13 5.0772994e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29521545 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019299099 estimated relative force accuracy = 5.8118663e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.070777059 -3.5053602 -8124.9011 -9681.2421 -8190.7143 -9.7558261e-10 -1.3030763e-08 -1.0388746e-08 -80.835527 -8018.654 -9554.643 -8083.6065 -9.6282518e-10 -1.2860363e-08 -1.0252895e-08 Loop time of 7.31e-07 on 1 procs for 0 steps with 48 atoms 273.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21184 ave 21184 max 21184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21184 Ave neighs/atom = 441.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6112147333541306793 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6112147333541306793 3.6112147333541306793 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6112147333541306793 3.6112147333541306793 y final -3.4883305373154511742 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6112147333541306793 3.6112147333541306793 y final -3.4883305373154511742 3.4883305373154511742 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6112147333541306793 3.6112147333541306793 y final -3.4883305373154511742 3.4883305373154511742 z final -6.1990223693304278285 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6112147333541306793 3.6112147333541306793 y final -3.4883305373154511742 3.4883305373154511742 z final -6.1990223693304278285 6.1990223693304278285 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6112147333541306793 3.6112147333541306793 y final -3.4883305373154511742 3.4883305373154511742 z final -6.1990223693304278285 6.1990223693304278285 xy final 2.5964681650141009082e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6112147333541306793 3.6112147333541306793 y final -3.4883305373154511742 3.4883305373154511742 z final -6.1990223693304278285 6.1990223693304278285 xy final 2.5964681650141009082e-14 xz final 1.1989023542090123834e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6112147333541306793 3.6112147333541306793 y final -3.4883305373154511742 3.4883305373154511742 z final -6.1990223693304278285 6.1990223693304278285 xy final 2.5964681650141009082e-14 xz final 1.1989023542090123834e-13 yz final 5.0785655897820282773e-14 remap Changing box ... triclinic box = (-3.6112147 -3.4874608 -6.1974769) to (3.6112147 3.4874608 6.1974769) with tilt (2.5958208e-14 1.1986035e-13 5.0772994e-14) triclinic box = (-3.6112147 -3.4883305 -6.1974769) to (3.6112147 3.4883305 6.1974769) with tilt (2.5958208e-14 1.1986035e-13 5.0772994e-14) triclinic box = (-3.6112147 -3.4883305 -6.1990224) to (3.6112147 3.4883305 6.1990224) with tilt (2.5958208e-14 1.1986035e-13 5.0772994e-14) triclinic box = (-3.6112147 -3.4883305 -6.1990224) to (3.6112147 3.4883305 6.1990224) with tilt (2.5964682e-14 1.1986035e-13 5.0772994e-14) triclinic box = (-3.6112147 -3.4883305 -6.1990224) to (3.6112147 3.4883305 6.1990224) with tilt (2.5964682e-14 1.1989024e-13 5.0772994e-14) triclinic box = (-3.6112147 -3.4883305 -6.1990224) to (3.6112147 3.4883305 6.1990224) with tilt (2.5964682e-14 1.1989024e-13 5.0785656e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29520345 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019311882 estimated relative force accuracy = 5.815716e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.077905049 -3.5052947 -8966.3042 -10499.74 -9134.6132 -1.1300918e-09 -1.307668e-08 -1.0241445e-08 -80.834016 -8849.0543 -10362.437 -9015.1623 -1.1153139e-09 -1.290568e-08 -1.0107521e-08 Loop time of 7.12e-07 on 1 procs for 0 steps with 48 atoms 140.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.12e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21184 ave 21184 max 21184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21184 Ave neighs/atom = 441.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6121150611360683946 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6121150611360683946 3.6121150611360683946 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6121150611360683946 3.6121150611360683946 y final -3.4892002282995728812 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6121150611360683946 3.6121150611360683946 y final -3.4892002282995728812 3.4892002282995728812 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6121150611360683946 3.6121150611360683946 y final -3.4892002282995728812 3.4892002282995728812 z final -6.2005678747827657205 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6121150611360683946 3.6121150611360683946 y final -3.4892002282995728812 3.4892002282995728812 z final -6.2005678747827657205 6.2005678747827657205 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6121150611360683946 3.6121150611360683946 y final -3.4892002282995728812 3.4892002282995728812 z final -6.2005678747827657205 6.2005678747827657205 xy final 2.5971155018789757078e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6121150611360683946 3.6121150611360683946 y final -3.4892002282995728812 3.4892002282995728812 z final -6.2005678747827657205 6.2005678747827657205 xy final 2.5971155018789757078e-14 xz final 1.1992012578126542871e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6121150611360683946 3.6121150611360683946 y final -3.4892002282995728812 3.4892002282995728812 z final -6.2005678747827657205 6.2005678747827657205 xy final 2.5971155018789757078e-14 xz final 1.1992012578126542871e-13 yz final 5.0798317492409610662e-14 remap Changing box ... triclinic box = (-3.6121151 -3.4883305 -6.1990224) to (3.6121151 3.4883305 6.1990224) with tilt (2.5964682e-14 1.1989024e-13 5.0785656e-14) triclinic box = (-3.6121151 -3.4892002 -6.1990224) to (3.6121151 3.4892002 6.1990224) with tilt (2.5964682e-14 1.1989024e-13 5.0785656e-14) triclinic box = (-3.6121151 -3.4892002 -6.2005679) to (3.6121151 3.4892002 6.2005679) with tilt (2.5964682e-14 1.1989024e-13 5.0785656e-14) triclinic box = (-3.6121151 -3.4892002 -6.2005679) to (3.6121151 3.4892002 6.2005679) with tilt (2.5971155e-14 1.1989024e-13 5.0785656e-14) triclinic box = (-3.6121151 -3.4892002 -6.2005679) to (3.6121151 3.4892002 6.2005679) with tilt (2.5971155e-14 1.1992013e-13 5.0785656e-14) triclinic box = (-3.6121151 -3.4892002 -6.2005679) to (3.6121151 3.4892002 6.2005679) with tilt (2.5971155e-14 1.1992013e-13 5.0798317e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29519145 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019324674 estimated relative force accuracy = 5.819568e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.085050086 -3.5052343 -9806.1351 -11317.144 -10081.957 -1.019442e-09 -1.3062554e-08 -9.9127344e-09 -80.832623 -9677.9029 -11169.153 -9950.1184 -1.006111e-09 -1.2891738e-08 -9.7831082e-09 Loop time of 8.01e-07 on 1 procs for 0 steps with 48 atoms 124.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.01e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21088 ave 21088 max 21088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21088 Ave neighs/atom = 439.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6130153889180069982 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6130153889180069982 3.6130153889180069982 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6130153889180069982 3.6130153889180069982 y final -3.4900699192836959206 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6130153889180069982 3.6130153889180069982 y final -3.4900699192836959206 3.4900699192836959206 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6130153889180069982 3.6130153889180069982 y final -3.4900699192836959206 3.4900699192836959206 z final -6.2021133802351045006 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6130153889180069982 3.6130153889180069982 y final -3.4900699192836959206 3.4900699192836959206 z final -6.2021133802351045006 6.2021133802351045006 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6130153889180069982 3.6130153889180069982 y final -3.4900699192836959206 3.4900699192836959206 z final -6.2021133802351045006 6.2021133802351045006 xy final 2.5977628387438511385e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6130153889180069982 3.6130153889180069982 y final -3.4900699192836959206 3.4900699192836959206 z final -6.2021133802351045006 6.2021133802351045006 xy final 2.5977628387438511385e-14 xz final 1.1995001614162966957e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6130153889180069982 3.6130153889180069982 y final -3.4900699192836959206 3.4900699192836959206 z final -6.2021133802351045006 6.2021133802351045006 xy final 2.5977628387438511385e-14 xz final 1.1995001614162966957e-13 yz final 5.0810979086998944862e-14 remap Changing box ... triclinic box = (-3.6130154 -3.4892002 -6.2005679) to (3.6130154 3.4892002 6.2005679) with tilt (2.5971155e-14 1.1992013e-13 5.0798317e-14) triclinic box = (-3.6130154 -3.4900699 -6.2005679) to (3.6130154 3.4900699 6.2005679) with tilt (2.5971155e-14 1.1992013e-13 5.0798317e-14) triclinic box = (-3.6130154 -3.4900699 -6.2021134) to (3.6130154 3.4900699 6.2021134) with tilt (2.5971155e-14 1.1992013e-13 5.0798317e-14) triclinic box = (-3.6130154 -3.4900699 -6.2021134) to (3.6130154 3.4900699 6.2021134) with tilt (2.5977628e-14 1.1992013e-13 5.0798317e-14) triclinic box = (-3.6130154 -3.4900699 -6.2021134) to (3.6130154 3.4900699 6.2021134) with tilt (2.5977628e-14 1.1995002e-13 5.0798317e-14) triclinic box = (-3.6130154 -3.4900699 -6.2021134) to (3.6130154 3.4900699 6.2021134) with tilt (2.5977628e-14 1.1995002e-13 5.0810979e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29517945 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019337473 estimated relative force accuracy = 5.8234226e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.092205442 -3.5051672 -10643.218 -12131.943 -11026.334 -1.1062397e-09 -1.3092788e-08 -9.987853e-09 -80.831077 -10504.04 -11973.297 -10882.146 -1.0917737e-09 -1.2921577e-08 -9.8572445e-09 Loop time of 7.82e-07 on 1 procs for 0 steps with 48 atoms 127.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.82e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21056 ave 21056 max 21056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21056 Ave neighs/atom = 438.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6139157166999456017 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6139157166999456017 3.6139157166999456017 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6139157166999456017 3.6139157166999456017 y final -3.4909396102678185159 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6139157166999456017 3.6139157166999456017 y final -3.4909396102678185159 3.4909396102678185159 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6139157166999456017 3.6139157166999456017 y final -3.4909396102678185159 3.4909396102678185159 z final -6.2036588856874441689 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6139157166999456017 3.6139157166999456017 y final -3.4909396102678185159 3.4909396102678185159 z final -6.2036588856874441689 6.2036588856874441689 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6139157166999456017 3.6139157166999456017 y final -3.4909396102678185159 3.4909396102678185159 z final -6.2036588856874441689 6.2036588856874441689 xy final 2.5984101756087265693e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6139157166999456017 3.6139157166999456017 y final -3.4909396102678185159 3.4909396102678185159 z final -6.2036588856874441689 6.2036588856874441689 xy final 2.5984101756087265693e-14 xz final 1.1997990650199391043e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6139157166999456017 3.6139157166999456017 y final -3.4909396102678185159 3.4909396102678185159 z final -6.2036588856874441689 6.2036588856874441689 xy final 2.5984101756087265693e-14 xz final 1.1997990650199391043e-13 yz final 5.0823640681588285372e-14 remap Changing box ... triclinic box = (-3.6139157 -3.4900699 -6.2021134) to (3.6139157 3.4900699 6.2021134) with tilt (2.5977628e-14 1.1995002e-13 5.0810979e-14) triclinic box = (-3.6139157 -3.4909396 -6.2021134) to (3.6139157 3.4909396 6.2021134) with tilt (2.5977628e-14 1.1995002e-13 5.0810979e-14) triclinic box = (-3.6139157 -3.4909396 -6.2036589) to (3.6139157 3.4909396 6.2036589) with tilt (2.5977628e-14 1.1995002e-13 5.0810979e-14) triclinic box = (-3.6139157 -3.4909396 -6.2036589) to (3.6139157 3.4909396 6.2036589) with tilt (2.5984102e-14 1.1995002e-13 5.0810979e-14) triclinic box = (-3.6139157 -3.4909396 -6.2036589) to (3.6139157 3.4909396 6.2036589) with tilt (2.5984102e-14 1.1997991e-13 5.0810979e-14) triclinic box = (-3.6139157 -3.4909396 -6.2036589) to (3.6139157 3.4909396 6.2036589) with tilt (2.5984102e-14 1.1997991e-13 5.0823641e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29516746 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019350281 estimated relative force accuracy = 5.8272796e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.099370869 -3.5050971 -11478.145 -12944.77 -11967.863 -1.1881548e-09 -1.3601273e-08 -9.9498709e-09 -80.82946 -11328.049 -12775.495 -11811.362 -1.1726177e-09 -1.3423413e-08 -9.8197591e-09 Loop time of 6.61e-07 on 1 procs for 0 steps with 48 atoms 151.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.61e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21056 ave 21056 max 21056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21056 Ave neighs/atom = 438.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.614816044481883317 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.614816044481883317 3.614816044481883317 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.614816044481883317 3.614816044481883317 y final -3.491809301251940667 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.614816044481883317 3.614816044481883317 y final -3.491809301251940667 3.491809301251940667 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.614816044481883317 3.614816044481883317 y final -3.491809301251940667 3.491809301251940667 z final -6.2052043911397820608 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.614816044481883317 3.614816044481883317 y final -3.491809301251940667 3.491809301251940667 z final -6.2052043911397820608 6.2052043911397820608 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.614816044481883317 3.614816044481883317 y final -3.491809301251940667 3.491809301251940667 z final -6.2052043911397820608 6.2052043911397820608 xy final 2.5990575124736013689e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.614816044481883317 3.614816044481883317 y final -3.491809301251940667 3.491809301251940667 z final -6.2052043911397820608 6.2052043911397820608 xy final 2.5990575124736013689e-14 xz final 1.200097968623581008e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.614816044481883317 3.614816044481883317 y final -3.491809301251940667 3.491809301251940667 z final -6.2052043911397820608 6.2052043911397820608 xy final 2.5990575124736013689e-14 xz final 1.200097968623581008e-13 yz final 5.0836302276177613261e-14 remap Changing box ... triclinic box = (-3.614816 -3.4909396 -6.2036589) to (3.614816 3.4909396 6.2036589) with tilt (2.5984102e-14 1.1997991e-13 5.0823641e-14) triclinic box = (-3.614816 -3.4918093 -6.2036589) to (3.614816 3.4918093 6.2036589) with tilt (2.5984102e-14 1.1997991e-13 5.0823641e-14) triclinic box = (-3.614816 -3.4918093 -6.2052044) to (3.614816 3.4918093 6.2052044) with tilt (2.5984102e-14 1.1997991e-13 5.0823641e-14) triclinic box = (-3.614816 -3.4918093 -6.2052044) to (3.614816 3.4918093 6.2052044) with tilt (2.5990575e-14 1.1997991e-13 5.0823641e-14) triclinic box = (-3.614816 -3.4918093 -6.2052044) to (3.614816 3.4918093 6.2052044) with tilt (2.5990575e-14 1.200098e-13 5.0823641e-14) triclinic box = (-3.614816 -3.4918093 -6.2052044) to (3.614816 3.4918093 6.2052044) with tilt (2.5990575e-14 1.200098e-13 5.0836302e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29515546 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019363097 estimated relative force accuracy = 5.8311391e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.10654705 -3.5050147 -12307.618 -13755.021 -12905.75 -1.1991016e-09 -1.3619962e-08 -9.9823441e-09 -80.827559 -12146.675 -13575.15 -12736.985 -1.1834213e-09 -1.3441858e-08 -9.8518077e-09 Loop time of 6.82e-07 on 1 procs for 0 steps with 48 atoms 293.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.82e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21024 ave 21024 max 21024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21024 Ave neighs/atom = 438 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6157163722638219205 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6157163722638219205 3.6157163722638219205 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6157163722638219205 3.6157163722638219205 y final -3.4926789922360637064 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6157163722638219205 3.6157163722638219205 y final -3.4926789922360637064 3.4926789922360637064 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6157163722638219205 3.6157163722638219205 y final -3.4926789922360637064 3.4926789922360637064 z final -6.2067498965921208409 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6157163722638219205 3.6157163722638219205 y final -3.4926789922360637064 3.4926789922360637064 z final -6.2067498965921208409 6.2067498965921208409 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6157163722638219205 3.6157163722638219205 y final -3.4926789922360637064 3.4926789922360637064 z final -6.2067498965921208409 6.2067498965921208409 xy final 2.5997048493384764841e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6157163722638219205 3.6157163722638219205 y final -3.4926789922360637064 3.4926789922360637064 z final -6.2067498965921208409 6.2067498965921208409 xy final 2.5997048493384764841e-14 xz final 1.2003968722272234165e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6157163722638219205 3.6157163722638219205 y final -3.4926789922360637064 3.4926789922360637064 z final -6.2067498965921208409 6.2067498965921208409 xy final 2.5997048493384764841e-14 xz final 1.2003968722272234165e-13 yz final 5.0848963870766953772e-14 remap Changing box ... triclinic box = (-3.6157164 -3.4918093 -6.2052044) to (3.6157164 3.4918093 6.2052044) with tilt (2.5990575e-14 1.200098e-13 5.0836302e-14) triclinic box = (-3.6157164 -3.492679 -6.2052044) to (3.6157164 3.492679 6.2052044) with tilt (2.5990575e-14 1.200098e-13 5.0836302e-14) triclinic box = (-3.6157164 -3.492679 -6.2067499) to (3.6157164 3.492679 6.2067499) with tilt (2.5990575e-14 1.200098e-13 5.0836302e-14) triclinic box = (-3.6157164 -3.492679 -6.2067499) to (3.6157164 3.492679 6.2067499) with tilt (2.5997048e-14 1.200098e-13 5.0836302e-14) triclinic box = (-3.6157164 -3.492679 -6.2067499) to (3.6157164 3.492679 6.2067499) with tilt (2.5997048e-14 1.2003969e-13 5.0836302e-14) triclinic box = (-3.6157164 -3.492679 -6.2067499) to (3.6157164 3.492679 6.2067499) with tilt (2.5997048e-14 1.2003969e-13 5.0848964e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29514346 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019375921 estimated relative force accuracy = 5.835001e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.11373251 -3.5049327 -13137.628 -14563.082 -13841.279 -1.163008e-09 -1.3669302e-08 -9.9588881e-09 -80.825669 -12965.831 -14372.644 -13660.281 -1.1477996e-09 -1.3490552e-08 -9.8286584e-09 Loop time of 7.61e-07 on 1 procs for 0 steps with 48 atoms 131.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.61e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21024 ave 21024 max 21024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21024 Ave neighs/atom = 438 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.61661670004576008 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.61661670004576008 3.61661670004576008 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.61661670004576008 3.61661670004576008 y final -3.4935486832201863017 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.61661670004576008 3.61661670004576008 y final -3.4935486832201863017 3.4935486832201863017 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.61661670004576008 3.61661670004576008 y final -3.4935486832201863017 3.4935486832201863017 z final -6.2082954020444605092 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.61661670004576008 3.61661670004576008 y final -3.4935486832201863017 3.4935486832201863017 z final -6.2082954020444605092 6.2082954020444605092 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.61661670004576008 3.61661670004576008 y final -3.4935486832201863017 3.4935486832201863017 z final -6.2082954020444605092 6.2082954020444605092 xy final 2.6003521862033519148e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.61661670004576008 3.61661670004576008 y final -3.4935486832201863017 3.4935486832201863017 z final -6.2082954020444605092 6.2082954020444605092 xy final 2.6003521862033519148e-14 xz final 1.2006957758308658251e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.61661670004576008 3.61661670004576008 y final -3.4935486832201863017 3.4935486832201863017 z final -6.2082954020444605092 6.2082954020444605092 xy final 2.6003521862033519148e-14 xz final 1.2006957758308658251e-13 yz final 5.0861625465356287972e-14 remap Changing box ... triclinic box = (-3.6166167 -3.492679 -6.2067499) to (3.6166167 3.492679 6.2067499) with tilt (2.5997048e-14 1.2003969e-13 5.0848964e-14) triclinic box = (-3.6166167 -3.4935487 -6.2067499) to (3.6166167 3.4935487 6.2067499) with tilt (2.5997048e-14 1.2003969e-13 5.0848964e-14) triclinic box = (-3.6166167 -3.4935487 -6.2082954) to (3.6166167 3.4935487 6.2082954) with tilt (2.5997048e-14 1.2003969e-13 5.0848964e-14) triclinic box = (-3.6166167 -3.4935487 -6.2082954) to (3.6166167 3.4935487 6.2082954) with tilt (2.6003522e-14 1.2003969e-13 5.0848964e-14) triclinic box = (-3.6166167 -3.4935487 -6.2082954) to (3.6166167 3.4935487 6.2082954) with tilt (2.6003522e-14 1.2006958e-13 5.0848964e-14) triclinic box = (-3.6166167 -3.4935487 -6.2082954) to (3.6166167 3.4935487 6.2082954) with tilt (2.6003522e-14 1.2006958e-13 5.0861625e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29513147 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019388753 estimated relative force accuracy = 5.8388654e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.12093058 -3.5048388 -13963.223 -15365.248 -14773.614 -1.387407e-09 -1.3737407e-08 -9.9118612e-09 -80.823502 -13780.63 -15164.321 -14580.423 -1.3692643e-09 -1.3557767e-08 -9.7822464e-09 Loop time of 7.01e-07 on 1 procs for 0 steps with 48 atoms 285.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21024 ave 21024 max 21024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21024 Ave neighs/atom = 438 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6175170278276977953 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6175170278276977953 3.6175170278276977953 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6175170278276977953 3.6175170278276977953 y final -3.4944183742043084528 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6175170278276977953 3.6175170278276977953 y final -3.4944183742043084528 3.4944183742043084528 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6175170278276977953 3.6175170278276977953 y final -3.4944183742043084528 3.4944183742043084528 z final -6.2098409074967984012 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6175170278276977953 3.6175170278276977953 y final -3.4944183742043084528 3.4944183742043084528 z final -6.2098409074967984012 6.2098409074967984012 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6175170278276977953 3.6175170278276977953 y final -3.4944183742043084528 3.4944183742043084528 z final -6.2098409074967984012 6.2098409074967984012 xy final 2.6009995230682267145e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6175170278276977953 3.6175170278276977953 y final -3.4944183742043084528 3.4944183742043084528 z final -6.2098409074967984012 6.2098409074967984012 xy final 2.6009995230682267145e-14 xz final 1.2009946794345079812e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6175170278276977953 3.6175170278276977953 y final -3.4944183742043084528 3.4944183742043084528 z final -6.2098409074967984012 6.2098409074967984012 xy final 2.6009995230682267145e-14 xz final 1.2009946794345079812e-13 yz final 5.087428705994561586e-14 remap Changing box ... triclinic box = (-3.617517 -3.4935487 -6.2082954) to (3.617517 3.4935487 6.2082954) with tilt (2.6003522e-14 1.2006958e-13 5.0861625e-14) triclinic box = (-3.617517 -3.4944184 -6.2082954) to (3.617517 3.4944184 6.2082954) with tilt (2.6003522e-14 1.2006958e-13 5.0861625e-14) triclinic box = (-3.617517 -3.4944184 -6.2098409) to (3.617517 3.4944184 6.2098409) with tilt (2.6003522e-14 1.2006958e-13 5.0861625e-14) triclinic box = (-3.617517 -3.4944184 -6.2098409) to (3.617517 3.4944184 6.2098409) with tilt (2.6009995e-14 1.2006958e-13 5.0861625e-14) triclinic box = (-3.617517 -3.4944184 -6.2098409) to (3.617517 3.4944184 6.2098409) with tilt (2.6009995e-14 1.2009947e-13 5.0861625e-14) triclinic box = (-3.617517 -3.4944184 -6.2098409) to (3.617517 3.4944184 6.2098409) with tilt (2.6009995e-14 1.2009947e-13 5.0874287e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29511947 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019401593 estimated relative force accuracy = 5.8427322e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.12813676 -3.5047462 -14788.492 -16168.597 -15703.458 -1.6313068e-09 -1.379165e-08 -9.8877233e-09 -80.821369 -14595.107 -15957.165 -15498.108 -1.6099747e-09 -1.36113e-08 -9.7584241e-09 Loop time of 6.92e-07 on 1 procs for 0 steps with 48 atoms 144.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21024 ave 21024 max 21024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21024 Ave neighs/atom = 438 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6184173556096363988 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6184173556096363988 3.6184173556096363988 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6184173556096363988 3.6184173556096363988 y final -3.4952880651884310481 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6184173556096363988 3.6184173556096363988 y final -3.4952880651884310481 3.4952880651884310481 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6184173556096363988 3.6184173556096363988 y final -3.4952880651884310481 3.4952880651884310481 z final -6.2113864129491371813 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6184173556096363988 3.6184173556096363988 y final -3.4952880651884310481 3.4952880651884310481 z final -6.2113864129491371813 6.2113864129491371813 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6184173556096363988 3.6184173556096363988 y final -3.4952880651884310481 3.4952880651884310481 z final -6.2113864129491371813 6.2113864129491371813 xy final 2.6016468599331018297e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6184173556096363988 3.6184173556096363988 y final -3.4952880651884310481 3.4952880651884310481 z final -6.2113864129491371813 6.2113864129491371813 xy final 2.6016468599331018297e-14 xz final 1.2012935830381501374e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6184173556096363988 3.6184173556096363988 y final -3.4952880651884310481 3.4952880651884310481 z final -6.2113864129491371813 6.2113864129491371813 xy final 2.6016468599331018297e-14 xz final 1.2012935830381501374e-13 yz final 5.0886948654534956371e-14 remap Changing box ... triclinic box = (-3.6184174 -3.4944184 -6.2098409) to (3.6184174 3.4944184 6.2098409) with tilt (2.6009995e-14 1.2009947e-13 5.0874287e-14) triclinic box = (-3.6184174 -3.4952881 -6.2098409) to (3.6184174 3.4952881 6.2098409) with tilt (2.6009995e-14 1.2009947e-13 5.0874287e-14) triclinic box = (-3.6184174 -3.4952881 -6.2113864) to (3.6184174 3.4952881 6.2113864) with tilt (2.6009995e-14 1.2009947e-13 5.0874287e-14) triclinic box = (-3.6184174 -3.4952881 -6.2113864) to (3.6184174 3.4952881 6.2113864) with tilt (2.6016469e-14 1.2009947e-13 5.0874287e-14) triclinic box = (-3.6184174 -3.4952881 -6.2113864) to (3.6184174 3.4952881 6.2113864) with tilt (2.6016469e-14 1.2012936e-13 5.0874287e-14) triclinic box = (-3.6184174 -3.4952881 -6.2113864) to (3.6184174 3.4952881 6.2113864) with tilt (2.6016469e-14 1.2012936e-13 5.0886949e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29510748 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019414442 estimated relative force accuracy = 5.8466015e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.13535221 -3.5046488 -15611.446 -16969.882 -16630.246 -1.6995393e-09 -1.4571369e-08 -9.8653773e-09 -80.819123 -15407.3 -16747.972 -16412.777 -1.6773149e-09 -1.4380823e-08 -9.7363703e-09 Loop time of 1.072e-06 on 1 procs for 0 steps with 48 atoms 279.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.072e-06 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21024 ave 21024 max 21024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21024 Ave neighs/atom = 438 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6193176833915741142 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6193176833915741142 3.6193176833915741142 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6193176833915741142 3.6193176833915741142 y final -3.4961577561725531993 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6193176833915741142 3.6193176833915741142 y final -3.4961577561725531993 3.4961577561725531993 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6193176833915741142 3.6193176833915741142 y final -3.4961577561725531993 3.4961577561725531993 z final -6.2129319184014750732 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6193176833915741142 3.6193176833915741142 y final -3.4961577561725531993 3.4961577561725531993 z final -6.2129319184014750732 6.2129319184014750732 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6193176833915741142 3.6193176833915741142 y final -3.4961577561725531993 3.4961577561725531993 z final -6.2129319184014750732 6.2129319184014750732 xy final 2.6022941967979766293e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6193176833915741142 3.6193176833915741142 y final -3.4961577561725531993 3.4961577561725531993 z final -6.2129319184014750732 6.2129319184014750732 xy final 2.6022941967979766293e-14 xz final 1.2015924866417922935e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6193176833915741142 3.6193176833915741142 y final -3.4961577561725531993 3.4961577561725531993 z final -6.2129319184014750732 6.2129319184014750732 xy final 2.6022941967979766293e-14 xz final 1.2015924866417922935e-13 yz final 5.089961024912428426e-14 remap Changing box ... triclinic box = (-3.6193177 -3.4952881 -6.2113864) to (3.6193177 3.4952881 6.2113864) with tilt (2.6016469e-14 1.2012936e-13 5.0886949e-14) triclinic box = (-3.6193177 -3.4961578 -6.2113864) to (3.6193177 3.4961578 6.2113864) with tilt (2.6016469e-14 1.2012936e-13 5.0886949e-14) triclinic box = (-3.6193177 -3.4961578 -6.2129319) to (3.6193177 3.4961578 6.2129319) with tilt (2.6016469e-14 1.2012936e-13 5.0886949e-14) triclinic box = (-3.6193177 -3.4961578 -6.2129319) to (3.6193177 3.4961578 6.2129319) with tilt (2.6022942e-14 1.2012936e-13 5.0886949e-14) triclinic box = (-3.6193177 -3.4961578 -6.2129319) to (3.6193177 3.4961578 6.2129319) with tilt (2.6022942e-14 1.2015925e-13 5.0886949e-14) triclinic box = (-3.6193177 -3.4961578 -6.2129319) to (3.6193177 3.4961578 6.2129319) with tilt (2.6022942e-14 1.2015925e-13 5.089961e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29509548 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019427299 estimated relative force accuracy = 5.8504733e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.14257829 -3.5045457 -16431.916 -17768.712 -17554.452 -1.6667955e-09 -1.5147265e-08 -9.8810618e-09 -80.816745 -16217.04 -17536.355 -17324.897 -1.6449992e-09 -1.4949188e-08 -9.7518498e-09 Loop time of 7.61e-07 on 1 procs for 0 steps with 48 atoms 262.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.61e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20960 ave 20960 max 20960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20960 Ave neighs/atom = 436.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(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 177.30062628455218032 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 -3.6013111277528104814 $(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 -3.6013111277528104814 3.6013111277528104814 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 -3.6013111277528104814 3.6013111277528104814 y final -3.4787639364901030703 $(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 -3.6013111277528104814 3.6013111277528104814 y final -3.4787639364901030703 3.4787639364901030703 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 -3.6013111277528104814 3.6013111277528104814 y final -3.4787639364901030703 3.4787639364901030703 z final -6.1820218093547021354 $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -3.6013111277528104814 3.6013111277528104814 y final -3.4787639364901030703 3.4787639364901030703 z final -6.1820218093547021354 6.1820218093547021354 xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -3.6013111277528104814 3.6013111277528104814 y final -3.4787639364901030703 3.4787639364901030703 z final -6.1820218093547021354 6.1820218093547021354 xy final 2.5893474595004746411e-14 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -3.6013111277528104814 3.6013111277528104814 y final -3.4787639364901030703 3.4787639364901030703 z final -6.1820218093547021354 6.1820218093547021354 xy final 2.5893474595004746411e-14 xz final 1.1956144145689476562e-13 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -3.6013111277528104814 3.6013111277528104814 y final -3.4787639364901030703 3.4787639364901030703 z final -6.1820218093547021354 6.1820218093547021354 xy final 2.5893474595004746411e-14 xz final 1.1956144145689476562e-13 yz final 5.0646378357337600266e-14 remap Changing box ... triclinic box = (-3.6013111 -3.4961578 -6.2129319) to (3.6013111 3.4961578 6.2129319) with tilt (2.6022942e-14 1.2015925e-13 5.089961e-14) triclinic box = (-3.6013111 -3.4787639 -6.2129319) to (3.6013111 3.4787639 6.2129319) with tilt (2.6022942e-14 1.2015925e-13 5.089961e-14) triclinic box = (-3.6013111 -3.4787639 -6.1820218) to (3.6013111 3.4787639 6.1820218) with tilt (2.6022942e-14 1.2015925e-13 5.089961e-14) triclinic box = (-3.6013111 -3.4787639 -6.1820218) to (3.6013111 3.4787639 6.1820218) with tilt (2.5893475e-14 1.2015925e-13 5.089961e-14) triclinic box = (-3.6013111 -3.4787639 -6.1820218) to (3.6013111 3.4787639 6.1820218) with tilt (2.5893475e-14 1.1956144e-13 5.089961e-14) triclinic box = (-3.6013111 -3.4787639 -6.1820218) to (3.6013111 3.4787639 6.1820218) with tilt (2.5893475e-14 1.1956144e-13 5.0646378e-14) # 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) = 0.29533546 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019171716 estimated relative force accuracy = 5.7735054e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.53 | 10.53 | 10.53 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0 -3.5056427 424.43284 -1356.3513 1470.868 -1.714299e-09 -1.5871606e-08 -1.0399328e-08 -80.842042 418.88264 -1338.6147 1451.6339 -1.6918816e-09 -1.5664057e-08 -1.0263338e-08 667 0 -3.5056483 109.62564 -792.86074 762.3124 -1.5975944e-09 -1.414761e-08 -9.2752286e-09 -80.84217 108.19209 -782.49271 752.34384 -1.5767031e-09 -1.3962605e-08 -9.1539389e-09 Loop time of 0.0480288 on 1 procs for 6 steps with 48 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -80.8420424818506 -80.8421702684958 -80.8421702684958 Force two-norm initial, final = 18.2242 9.8431263 Force max component initial, final = 13.095193 7.073372 Final line search alpha, max atom move = 3.4515451e-09 2.4414062e-08 Iterations, force evaluations = 6 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016066 | 0.016066 | 0.016066 | 0.0 | 33.45 Bond | 0.00014597 | 0.00014597 | 0.00014597 | 0.0 | 0.30 Kspace | 0.010634 | 0.010634 | 0.010634 | 0.0 | 22.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00055407 | 0.00055407 | 0.00055407 | 0.0 | 1.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3478e-05 | 1.3478e-05 | 1.3478e-05 | 0.0 | 0.03 Other | | 0.02061 | | | 42.92 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21312 ave 21312 max 21312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21312 Ave neighs/atom = 444 Ave special neighs/atom = 3.3333333 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) = 0.29532948 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019181 estimated relative force accuracy = 5.7763013e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 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) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 667 0.0092916402 -3.5056483 109.62439 -792.86164 759.85106 -1.6049626e-09 -1.4108601e-08 -9.3695792e-09 -80.84217 108.19086 -782.4936 749.91469 -1.5839749e-09 -1.3924106e-08 -9.2470557e-09 725 0.0017069495 -3.5056481 200.91263 -1013.5648 1042.5861 2.2150241e-10 -3.9139868e-09 -1.245208e-09 -80.842167 198.28535 -1000.3107 1028.9525 2.1860589e-10 -3.8628047e-09 -1.2289247e-09 Loop time of 0.0487876 on 1 procs for 58 steps with 48 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -80.8421702729143 -80.8421683011667 -80.8421669383798 Force two-norm initial, final = 1.050282 0.22954519 Force max component initial, final = 0.21427031 0.039363191 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 58 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028288 | 0.028288 | 0.028288 | 0.0 | 57.98 Bond | 0.00022184 | 0.00022184 | 0.00022184 | 0.0 | 0.45 Kspace | 0.019023 | 0.019023 | 0.019023 | 0.0 | 38.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010184 | 0.0010184 | 0.0010184 | 0.0 | 2.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002362 | | | 0.48 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21312 ave 21312 max 21312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21312 Ave neighs/atom = 444 Ave special neighs/atom = 3.3333333 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 -3.6015794069535358446 variable xhi_orig string $(xhi) variable xhi_orig string 3.6015794069535358446 variable ylo_orig string $(ylo) variable ylo_orig string -3.4777539016091920665 variable yhi_orig string $(yhi) variable yhi_orig string 3.4777539016091920665 variable zlo_orig string $(zlo) variable zlo_orig string -6.1838879835400870633 variable zhi_orig string $(zhi) variable zhi_orig string 6.1838879835400870633 variable xy_orig string $(xy) variable xy_orig string 2.2707902243674994562e-14 variable xz_orig string $(xz) variable xz_orig string 1.0324932661527072206e-13 variable yz_orig string $(yz) variable yz_orig string 4.0764577046424499762e-14 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 -3.5835715099187681609 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5835715099187681609 3.5835715099187681609 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5835715099187681609 3.5835715099187681609 y final -3.4603651321011459352 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5835715099187681609 3.5835715099187681609 y final -3.4603651321011459352 3.4603651321011459352 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5835715099187681609 3.5835715099187681609 y final -3.4603651321011459352 3.4603651321011459352 z final -6.1529685436223866546 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5835715099187681609 3.5835715099187681609 y final -3.4603651321011459352 3.4603651321011459352 z final -6.1529685436223866546 6.1529685436223866546 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5835715099187681609 3.5835715099187681609 y final -3.4603651321011459352 3.4603651321011459352 z final -6.1529685436223866546 6.1529685436223866546 xy final 2.2594362732456620236e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5835715099187681609 3.5835715099187681609 y final -3.4603651321011459352 3.4603651321011459352 z final -6.1529685436223866546 6.1529685436223866546 xy final 2.2594362732456620236e-14 xz final 1.0273307998219437015e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5835715099187681609 3.5835715099187681609 y final -3.4603651321011459352 3.4603651321011459352 z final -6.1529685436223866546 6.1529685436223866546 xy final 2.2594362732456620236e-14 xz final 1.0273307998219437015e-13 yz final 4.056075416119237537e-14 remap Changing box ... triclinic box = (-3.5835715 -3.4777539 -6.183888) to (3.5835715 3.4777539 6.183888) with tilt (2.2707902e-14 1.0324933e-13 4.0764577e-14) triclinic box = (-3.5835715 -3.4603651 -6.183888) to (3.5835715 3.4603651 6.183888) with tilt (2.2707902e-14 1.0324933e-13 4.0764577e-14) triclinic box = (-3.5835715 -3.4603651 -6.1529685) to (3.5835715 3.4603651 6.1529685) with tilt (2.2707902e-14 1.0324933e-13 4.0764577e-14) triclinic box = (-3.5835715 -3.4603651 -6.1529685) to (3.5835715 3.4603651 6.1529685) with tilt (2.2594363e-14 1.0324933e-13 4.0764577e-14) triclinic box = (-3.5835715 -3.4603651 -6.1529685) to (3.5835715 3.4603651 6.1529685) with tilt (2.2594363e-14 1.0273308e-13 4.0764577e-14) triclinic box = (-3.5835715 -3.4603651 -6.1529685) to (3.5835715 3.4603651 6.1529685) with tilt (2.2594363e-14 1.0273308e-13 4.0560754e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29556966 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018928515 estimated relative force accuracy = 5.700266e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.13794081 -3.5045793 18066.606 16397.793 21274.534 1.9989516e-10 -3.8145311e-09 -1.2877612e-09 -80.817518 17830.354 16183.364 20996.333 1.9728118e-10 -3.7646495e-09 -1.2709215e-09 Loop time of 8.42e-07 on 1 procs for 0 steps with 48 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21520 ave 21520 max 21520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21520 Ave neighs/atom = 448.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 18336.683480225234234 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 -3.5844719047705062565 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5844719047705062565 3.5844719047705062565 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5844719047705062565 3.5844719047705062565 y final -3.461234570576548375 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5844719047705062565 3.5844719047705062565 y final -3.461234570576548375 3.461234570576548375 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5844719047705062565 3.5844719047705062565 y final -3.461234570576548375 3.461234570576548375 z final -6.154514515618271453 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5844719047705062565 3.5844719047705062565 y final -3.461234570576548375 3.461234570576548375 z final -6.154514515618271453 6.154514515618271453 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5844719047705062565 3.5844719047705062565 y final -3.461234570576548375 3.461234570576548375 z final -6.154514515618271453 6.154514515618271453 xy final 2.2600039708017536113e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5844719047705062565 3.5844719047705062565 y final -3.461234570576548375 3.461234570576548375 z final -6.154514515618271453 6.154514515618271453 xy final 2.2600039708017536113e-14 xz final 1.0275889231384817828e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5844719047705062565 3.5844719047705062565 y final -3.461234570576548375 3.461234570576548375 z final -6.154514515618271453 6.154514515618271453 xy final 2.2600039708017536113e-14 xz final 1.0275889231384817828e-13 yz final 4.0570945305453983483e-14 remap Changing box ... triclinic box = (-3.5844719 -3.4603651 -6.1529685) to (3.5844719 3.4603651 6.1529685) with tilt (2.2594363e-14 1.0273308e-13 4.0560754e-14) triclinic box = (-3.5844719 -3.4612346 -6.1529685) to (3.5844719 3.4612346 6.1529685) with tilt (2.2594363e-14 1.0273308e-13 4.0560754e-14) triclinic box = (-3.5844719 -3.4612346 -6.1545145) to (3.5844719 3.4612346 6.1545145) with tilt (2.2594363e-14 1.0273308e-13 4.0560754e-14) triclinic box = (-3.5844719 -3.4612346 -6.1545145) to (3.5844719 3.4612346 6.1545145) with tilt (2.260004e-14 1.0273308e-13 4.0560754e-14) triclinic box = (-3.5844719 -3.4612346 -6.1545145) to (3.5844719 3.4612346 6.1545145) with tilt (2.260004e-14 1.0275889e-13 4.0560754e-14) triclinic box = (-3.5844719 -3.4612346 -6.1545145) to (3.5844719 3.4612346 6.1545145) with tilt (2.260004e-14 1.0275889e-13 4.0570945e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29555765 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018941061 estimated relative force accuracy = 5.7040444e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.13114761 -3.5046864 17147.547 15502.262 20231.444 4.1432774e-10 -3.9193133e-09 -2.1946727e-09 -80.819989 16923.313 15299.543 19966.883 4.0890969e-10 -3.8680615e-09 -2.1659736e-09 Loop time of 7.41e-07 on 1 procs for 0 steps with 48 atoms 269.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.41e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21520 ave 21520 max 21520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21520 Ave neighs/atom = 448.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 17396.579416023614613 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 -3.5853722996222452402 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5853722996222452402 3.5853722996222452402 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5853722996222452402 3.5853722996222452402 y final -3.4621040090519508148 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5853722996222452402 3.5853722996222452402 y final -3.4621040090519508148 3.4621040090519508148 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5853722996222452402 3.5853722996222452402 y final -3.4621040090519508148 3.4621040090519508148 z final -6.1560604876141571395 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5853722996222452402 3.5853722996222452402 y final -3.4621040090519508148 3.4621040090519508148 z final -6.1560604876141571395 6.1560604876141571395 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5853722996222452402 3.5853722996222452402 y final -3.4621040090519508148 3.4621040090519508148 z final -6.1560604876141571395 6.1560604876141571395 xy final 2.26057166835784583e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5853722996222452402 3.5853722996222452402 y final -3.4621040090519508148 3.4621040090519508148 z final -6.1560604876141571395 6.1560604876141571395 xy final 2.26057166835784583e-14 xz final 1.0278470464550201166e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5853722996222452402 3.5853722996222452402 y final -3.4621040090519508148 3.4621040090519508148 z final -6.1560604876141571395 6.1560604876141571395 xy final 2.26057166835784583e-14 xz final 1.0278470464550201166e-13 yz final 4.0581136449715591596e-14 remap Changing box ... triclinic box = (-3.5853723 -3.4612346 -6.1545145) to (3.5853723 3.4612346 6.1545145) with tilt (2.260004e-14 1.0275889e-13 4.0570945e-14) triclinic box = (-3.5853723 -3.462104 -6.1545145) to (3.5853723 3.462104 6.1545145) with tilt (2.260004e-14 1.0275889e-13 4.0570945e-14) triclinic box = (-3.5853723 -3.462104 -6.1560605) to (3.5853723 3.462104 6.1560605) with tilt (2.260004e-14 1.0275889e-13 4.0570945e-14) triclinic box = (-3.5853723 -3.462104 -6.1560605) to (3.5853723 3.462104 6.1560605) with tilt (2.2605717e-14 1.0275889e-13 4.0570945e-14) triclinic box = (-3.5853723 -3.462104 -6.1560605) to (3.5853723 3.462104 6.1560605) with tilt (2.2605717e-14 1.027847e-13 4.0570945e-14) triclinic box = (-3.5853723 -3.462104 -6.1560605) to (3.5853723 3.462104 6.1560605) with tilt (2.2605717e-14 1.027847e-13 4.0581136e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29554564 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018953616 estimated relative force accuracy = 5.7078252e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.12434305 -3.5047864 16231.702 14610.106 19191.861 8.8714037e-10 -3.9443891e-09 -2.1409988e-09 -80.822295 16019.444 14419.054 18940.894 8.7553947e-10 -3.8928093e-09 -2.1130016e-09 Loop time of 8.01e-07 on 1 procs for 0 steps with 48 atoms 124.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.01e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21520 ave 21520 max 21520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21520 Ave neighs/atom = 448.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 16459.797409390681423 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 -3.5862726944739833357 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5862726944739833357 3.5862726944739833357 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5862726944739833357 3.5862726944739833357 y final -3.4629734475273532546 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5862726944739833357 3.5862726944739833357 y final -3.4629734475273532546 3.4629734475273532546 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5862726944739833357 3.5862726944739833357 y final -3.4629734475273532546 3.4629734475273532546 z final -6.1576064596100419379 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5862726944739833357 3.5862726944739833357 y final -3.4629734475273532546 3.4629734475273532546 z final -6.1576064596100419379 6.1576064596100419379 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5862726944739833357 3.5862726944739833357 y final -3.4629734475273532546 3.4629734475273532546 z final -6.1576064596100419379 6.1576064596100419379 xy final 2.2611393659139377332e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5862726944739833357 3.5862726944739833357 y final -3.4629734475273532546 3.4629734475273532546 z final -6.1576064596100419379 6.1576064596100419379 xy final 2.2611393659139377332e-14 xz final 1.0281051697715581978e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5862726944739833357 3.5862726944739833357 y final -3.4629734475273532546 3.4629734475273532546 z final -6.1576064596100419379 6.1576064596100419379 xy final 2.2611393659139377332e-14 xz final 1.0281051697715581978e-13 yz final 4.0591327593977199709e-14 remap Changing box ... triclinic box = (-3.5862727 -3.462104 -6.1560605) to (3.5862727 3.462104 6.1560605) with tilt (2.2605717e-14 1.027847e-13 4.0581136e-14) triclinic box = (-3.5862727 -3.4629734 -6.1560605) to (3.5862727 3.4629734 6.1560605) with tilt (2.2605717e-14 1.027847e-13 4.0581136e-14) triclinic box = (-3.5862727 -3.4629734 -6.1576065) to (3.5862727 3.4629734 6.1576065) with tilt (2.2605717e-14 1.027847e-13 4.0581136e-14) triclinic box = (-3.5862727 -3.4629734 -6.1576065) to (3.5862727 3.4629734 6.1576065) with tilt (2.2611394e-14 1.027847e-13 4.0581136e-14) triclinic box = (-3.5862727 -3.4629734 -6.1576065) to (3.5862727 3.4629734 6.1576065) with tilt (2.2611394e-14 1.0281052e-13 4.0581136e-14) triclinic box = (-3.5862727 -3.4629734 -6.1576065) to (3.5862727 3.4629734 6.1576065) with tilt (2.2611394e-14 1.0281052e-13 4.0591328e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29553362 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018966179 estimated relative force accuracy = 5.7116086e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.11752782 -3.504884 15318.025 13719.899 18155.044 1.0009441e-09 -4.4379617e-09 -2.2341431e-09 -80.824546 15117.715 13540.488 17917.635 9.8785501e-10 -4.3799277e-09 -2.2049278e-09 Loop time of 7.12e-07 on 1 procs for 0 steps with 48 atoms 280.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.12e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21504 ave 21504 max 21504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21504 Ave neighs/atom = 448 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 15525.279445781516188 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 -3.5871730893257218753 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5871730893257218753 3.5871730893257218753 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5871730893257218753 3.5871730893257218753 y final -3.4638428860027552503 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5871730893257218753 3.5871730893257218753 y final -3.4638428860027552503 3.4638428860027552503 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5871730893257218753 3.5871730893257218753 y final -3.4638428860027552503 3.4638428860027552503 z final -6.1591524316059267363 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5871730893257218753 3.5871730893257218753 y final -3.4638428860027552503 3.4638428860027552503 z final -6.1591524316059267363 6.1591524316059267363 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5871730893257218753 3.5871730893257218753 y final -3.4638428860027552503 3.4638428860027552503 z final -6.1591524316059267363 6.1591524316059267363 xy final 2.2617070634700293208e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5871730893257218753 3.5871730893257218753 y final -3.4638428860027552503 3.4638428860027552503 z final -6.1591524316059267363 6.1591524316059267363 xy final 2.2617070634700293208e-14 xz final 1.0283632930880964053e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5871730893257218753 3.5871730893257218753 y final -3.4638428860027552503 3.4638428860027552503 z final -6.1591524316059267363 6.1591524316059267363 xy final 2.2617070634700293208e-14 xz final 1.0283632930880964053e-13 yz final 4.0601518738238801511e-14 remap Changing box ... triclinic box = (-3.5871731 -3.4629734 -6.1576065) to (3.5871731 3.4629734 6.1576065) with tilt (2.2611394e-14 1.0281052e-13 4.0591328e-14) triclinic box = (-3.5871731 -3.4638429 -6.1576065) to (3.5871731 3.4638429 6.1576065) with tilt (2.2611394e-14 1.0281052e-13 4.0591328e-14) triclinic box = (-3.5871731 -3.4638429 -6.1591524) to (3.5871731 3.4638429 6.1591524) with tilt (2.2611394e-14 1.0281052e-13 4.0591328e-14) triclinic box = (-3.5871731 -3.4638429 -6.1591524) to (3.5871731 3.4638429 6.1591524) with tilt (2.2617071e-14 1.0281052e-13 4.0591328e-14) triclinic box = (-3.5871731 -3.4638429 -6.1591524) to (3.5871731 3.4638429 6.1591524) with tilt (2.2617071e-14 1.0283633e-13 4.0591328e-14) triclinic box = (-3.5871731 -3.4638429 -6.1591524) to (3.5871731 3.4638429 6.1591524) with tilt (2.2617071e-14 1.0283633e-13 4.0601519e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29552161 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018978751 estimated relative force accuracy = 5.7153943e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.11070512 -3.5049719 14407.376 12834.08 17123.603 1.116889e-09 -4.7904763e-09 -2.4321888e-09 -80.826574 14218.974 12666.252 16899.682 1.1022838e-09 -4.7278325e-09 -2.4003837e-09 Loop time of 7.32e-07 on 1 procs for 0 steps with 48 atoms 136.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.32e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21504 ave 21504 max 21504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21504 Ave neighs/atom = 448 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 14594.969543515646365 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 -3.5880734841774599708 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5880734841774599708 3.5880734841774599708 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5880734841774599708 3.5880734841774599708 y final -3.4647123244781576901 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5880734841774599708 3.5880734841774599708 y final -3.4647123244781576901 3.4647123244781576901 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5880734841774599708 3.5880734841774599708 y final -3.4647123244781576901 3.4647123244781576901 z final -6.1606984036018115347 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5880734841774599708 3.5880734841774599708 y final -3.4647123244781576901 3.4647123244781576901 z final -6.1606984036018115347 6.1606984036018115347 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5880734841774599708 3.5880734841774599708 y final -3.4647123244781576901 3.4647123244781576901 z final -6.1606984036018115347 6.1606984036018115347 xy final 2.262274761026121224e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5880734841774599708 3.5880734841774599708 y final -3.4647123244781576901 3.4647123244781576901 z final -6.1606984036018115347 6.1606984036018115347 xy final 2.262274761026121224e-14 xz final 1.0286214164046344866e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5880734841774599708 3.5880734841774599708 y final -3.4647123244781576901 3.4647123244781576901 z final -6.1606984036018115347 6.1606984036018115347 xy final 2.262274761026121224e-14 xz final 1.0286214164046344866e-13 yz final 4.0611709882500409624e-14 remap Changing box ... triclinic box = (-3.5880735 -3.4638429 -6.1591524) to (3.5880735 3.4638429 6.1591524) with tilt (2.2617071e-14 1.0283633e-13 4.0601519e-14) triclinic box = (-3.5880735 -3.4647123 -6.1591524) to (3.5880735 3.4647123 6.1591524) with tilt (2.2617071e-14 1.0283633e-13 4.0601519e-14) triclinic box = (-3.5880735 -3.4647123 -6.1606984) to (3.5880735 3.4647123 6.1606984) with tilt (2.2617071e-14 1.0283633e-13 4.0601519e-14) triclinic box = (-3.5880735 -3.4647123 -6.1606984) to (3.5880735 3.4647123 6.1606984) with tilt (2.2622748e-14 1.0283633e-13 4.0601519e-14) triclinic box = (-3.5880735 -3.4647123 -6.1606984) to (3.5880735 3.4647123 6.1606984) with tilt (2.2622748e-14 1.0286214e-13 4.0601519e-14) triclinic box = (-3.5880735 -3.4647123 -6.1606984) to (3.5880735 3.4647123 6.1606984) with tilt (2.2622748e-14 1.0286214e-13 4.061171e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2955096 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0001899133 estimated relative force accuracy = 5.7191826e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.10386584 -3.5050564 13499.209 11948.974 16093.774 1.3229994e-09 -5.3745597e-09 -2.5545035e-09 -80.828521 13322.684 11792.72 15883.32 1.3056988e-09 -5.3042781e-09 -2.5210989e-09 Loop time of 7.52e-07 on 1 procs for 0 steps with 48 atoms 133.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.52e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21504 ave 21504 max 21504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21504 Ave neighs/atom = 448 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 13666.241486270821042 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 -3.5889738790291985104 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5889738790291985104 3.5889738790291985104 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5889738790291985104 3.5889738790291985104 y final -3.4655817629535601299 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5889738790291985104 3.5889738790291985104 y final -3.4655817629535601299 3.4655817629535601299 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5889738790291985104 3.5889738790291985104 y final -3.4655817629535601299 3.4655817629535601299 z final -6.1622443755976972213 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5889738790291985104 3.5889738790291985104 y final -3.4655817629535601299 3.4655817629535601299 z final -6.1622443755976972213 6.1622443755976972213 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5889738790291985104 3.5889738790291985104 y final -3.4655817629535601299 3.4655817629535601299 z final -6.1622443755976972213 6.1622443755976972213 xy final 2.2628424585822134427e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5889738790291985104 3.5889738790291985104 y final -3.4655817629535601299 3.4655817629535601299 z final -6.1622443755976972213 6.1622443755976972213 xy final 2.2628424585822134427e-14 xz final 1.0288795397211728204e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5889738790291985104 3.5889738790291985104 y final -3.4655817629535601299 3.4655817629535601299 z final -6.1622443755976972213 6.1622443755976972213 xy final 2.2628424585822134427e-14 xz final 1.0288795397211728204e-13 yz final 4.0621901026762017737e-14 remap Changing box ... triclinic box = (-3.5889739 -3.4647123 -6.1606984) to (3.5889739 3.4647123 6.1606984) with tilt (2.2622748e-14 1.0286214e-13 4.061171e-14) triclinic box = (-3.5889739 -3.4655818 -6.1606984) to (3.5889739 3.4655818 6.1606984) with tilt (2.2622748e-14 1.0286214e-13 4.061171e-14) triclinic box = (-3.5889739 -3.4655818 -6.1622444) to (3.5889739 3.4655818 6.1622444) with tilt (2.2622748e-14 1.0286214e-13 4.061171e-14) triclinic box = (-3.5889739 -3.4655818 -6.1622444) to (3.5889739 3.4655818 6.1622444) with tilt (2.2628425e-14 1.0286214e-13 4.061171e-14) triclinic box = (-3.5889739 -3.4655818 -6.1622444) to (3.5889739 3.4655818 6.1622444) with tilt (2.2628425e-14 1.0288795e-13 4.061171e-14) triclinic box = (-3.5889739 -3.4655818 -6.1622444) to (3.5889739 3.4655818 6.1622444) with tilt (2.2628425e-14 1.0288795e-13 4.0621901e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29549759 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019003917 estimated relative force accuracy = 5.7229733e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.097016664 -3.5051373 12593.732 11066.583 15067.029 1.4981907e-09 -5.9187186e-09 -2.7228693e-09 -80.830386 12429.047 10921.869 14870.002 1.4785993e-09 -5.8413211e-09 -2.687263e-09 Loop time of 7.12e-07 on 1 procs for 0 steps with 48 atoms 280.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.12e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21472 ave 21472 max 21472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21472 Ave neighs/atom = 447.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 12740.305986089544604 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 -3.5898742738809370501 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5898742738809370501 3.5898742738809370501 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5898742738809370501 3.5898742738809370501 y final -3.4664512014289621256 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5898742738809370501 3.5898742738809370501 y final -3.4664512014289621256 3.4664512014289621256 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5898742738809370501 3.5898742738809370501 y final -3.4664512014289621256 3.4664512014289621256 z final -6.1637903475935820197 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5898742738809370501 3.5898742738809370501 y final -3.4664512014289621256 3.4664512014289621256 z final -6.1637903475935820197 6.1637903475935820197 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5898742738809370501 3.5898742738809370501 y final -3.4664512014289621256 3.4664512014289621256 z final -6.1637903475935820197 6.1637903475935820197 xy final 2.2634101561383050304e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5898742738809370501 3.5898742738809370501 y final -3.4664512014289621256 3.4664512014289621256 z final -6.1637903475935820197 6.1637903475935820197 xy final 2.2634101561383050304e-14 xz final 1.0291376630377109017e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5898742738809370501 3.5898742738809370501 y final -3.4664512014289621256 3.4664512014289621256 z final -6.1637903475935820197 6.1637903475935820197 xy final 2.2634101561383050304e-14 xz final 1.0291376630377109017e-13 yz final 4.0632092171023619539e-14 remap Changing box ... triclinic box = (-3.5898743 -3.4655818 -6.1622444) to (3.5898743 3.4655818 6.1622444) with tilt (2.2628425e-14 1.0288795e-13 4.0621901e-14) triclinic box = (-3.5898743 -3.4664512 -6.1622444) to (3.5898743 3.4664512 6.1622444) with tilt (2.2628425e-14 1.0288795e-13 4.0621901e-14) triclinic box = (-3.5898743 -3.4664512 -6.1637903) to (3.5898743 3.4664512 6.1637903) with tilt (2.2628425e-14 1.0288795e-13 4.0621901e-14) triclinic box = (-3.5898743 -3.4664512 -6.1637903) to (3.5898743 3.4664512 6.1637903) with tilt (2.2634102e-14 1.0288795e-13 4.0621901e-14) triclinic box = (-3.5898743 -3.4664512 -6.1637903) to (3.5898743 3.4664512 6.1637903) with tilt (2.2634102e-14 1.0291377e-13 4.0621901e-14) triclinic box = (-3.5898743 -3.4664512 -6.1637903) to (3.5898743 3.4664512 6.1637903) with tilt (2.2634102e-14 1.0291377e-13 4.0632092e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29548558 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019016513 estimated relative force accuracy = 5.7267664e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.090154096 -3.5052128 11690.819 10186.737 14043.384 1.8594642e-09 -6.4397381e-09 -2.9318256e-09 -80.832128 11537.941 10053.528 13859.743 1.8351485e-09 -6.3555274e-09 -2.8934869e-09 Loop time of 7.72e-07 on 1 procs for 0 steps with 48 atoms 129.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.72e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21472 ave 21472 max 21472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21472 Ave neighs/atom = 447.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11817.070479817693922 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 -3.5907746687326751456 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5907746687326751456 3.5907746687326751456 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5907746687326751456 3.5907746687326751456 y final -3.4673206399043645654 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5907746687326751456 3.5907746687326751456 y final -3.4673206399043645654 3.4673206399043645654 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5907746687326751456 3.5907746687326751456 y final -3.4673206399043645654 3.4673206399043645654 z final -6.1653363195894668181 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5907746687326751456 3.5907746687326751456 y final -3.4673206399043645654 3.4673206399043645654 z final -6.1653363195894668181 6.1653363195894668181 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5907746687326751456 3.5907746687326751456 y final -3.4673206399043645654 3.4673206399043645654 z final -6.1653363195894668181 6.1653363195894668181 xy final 2.2639778536943969335e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5907746687326751456 3.5907746687326751456 y final -3.4673206399043645654 3.4673206399043645654 z final -6.1653363195894668181 6.1653363195894668181 xy final 2.2639778536943969335e-14 xz final 1.0293957863542491092e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5907746687326751456 3.5907746687326751456 y final -3.4673206399043645654 3.4673206399043645654 z final -6.1653363195894668181 6.1653363195894668181 xy final 2.2639778536943969335e-14 xz final 1.0293957863542491092e-13 yz final 4.0642283315285227651e-14 remap Changing box ... triclinic box = (-3.5907747 -3.4664512 -6.1637903) to (3.5907747 3.4664512 6.1637903) with tilt (2.2634102e-14 1.0291377e-13 4.0632092e-14) triclinic box = (-3.5907747 -3.4673206 -6.1637903) to (3.5907747 3.4673206 6.1637903) with tilt (2.2634102e-14 1.0291377e-13 4.0632092e-14) triclinic box = (-3.5907747 -3.4673206 -6.1653363) to (3.5907747 3.4673206 6.1653363) with tilt (2.2634102e-14 1.0291377e-13 4.0632092e-14) triclinic box = (-3.5907747 -3.4673206 -6.1653363) to (3.5907747 3.4673206 6.1653363) with tilt (2.2639779e-14 1.0291377e-13 4.0632092e-14) triclinic box = (-3.5907747 -3.4673206 -6.1653363) to (3.5907747 3.4673206 6.1653363) with tilt (2.2639779e-14 1.0293958e-13 4.0632092e-14) triclinic box = (-3.5907747 -3.4673206 -6.1653363) to (3.5907747 3.4673206 6.1653363) with tilt (2.2639779e-14 1.0293958e-13 4.0642283e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29547357 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019029117 estimated relative force accuracy = 5.7305621e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.083281159 -3.505281 10790.695 9309.4754 13023.323 2.0008532e-09 -6.7246617e-09 -3.1486377e-09 -80.833702 10649.588 9187.7379 12853.021 1.9746885e-09 -6.6367251e-09 -3.1074638e-09 Loop time of 7.61e-07 on 1 procs for 0 steps with 48 atoms 262.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.61e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21472 ave 21472 max 21472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21472 Ave neighs/atom = 447.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10896.782243527044557 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 -3.5916750635844136852 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5916750635844136852 3.5916750635844136852 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5916750635844136852 3.5916750635844136852 y final -3.4681900783797665611 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5916750635844136852 3.5916750635844136852 y final -3.4681900783797665611 3.4681900783797665611 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5916750635844136852 3.5916750635844136852 y final -3.4681900783797665611 3.4681900783797665611 z final -6.1668822915853516164 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5916750635844136852 3.5916750635844136852 y final -3.4681900783797665611 3.4681900783797665611 z final -6.1668822915853516164 6.1668822915853516164 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5916750635844136852 3.5916750635844136852 y final -3.4681900783797665611 3.4681900783797665611 z final -6.1668822915853516164 6.1668822915853516164 xy final 2.2645455512504888367e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5916750635844136852 3.5916750635844136852 y final -3.4681900783797665611 3.4681900783797665611 z final -6.1668822915853516164 6.1668822915853516164 xy final 2.2645455512504888367e-14 xz final 1.0296539096707871905e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5916750635844136852 3.5916750635844136852 y final -3.4681900783797665611 3.4681900783797665611 z final -6.1668822915853516164 6.1668822915853516164 xy final 2.2645455512504888367e-14 xz final 1.0296539096707871905e-13 yz final 4.0652474459546829453e-14 remap Changing box ... triclinic box = (-3.5916751 -3.4673206 -6.1653363) to (3.5916751 3.4673206 6.1653363) with tilt (2.2639779e-14 1.0293958e-13 4.0642283e-14) triclinic box = (-3.5916751 -3.4681901 -6.1653363) to (3.5916751 3.4681901 6.1653363) with tilt (2.2639779e-14 1.0293958e-13 4.0642283e-14) triclinic box = (-3.5916751 -3.4681901 -6.1668823) to (3.5916751 3.4681901 6.1668823) with tilt (2.2639779e-14 1.0293958e-13 4.0642283e-14) triclinic box = (-3.5916751 -3.4681901 -6.1668823) to (3.5916751 3.4681901 6.1668823) with tilt (2.2645456e-14 1.0293958e-13 4.0642283e-14) triclinic box = (-3.5916751 -3.4681901 -6.1668823) to (3.5916751 3.4681901 6.1668823) with tilt (2.2645456e-14 1.0296539e-13 4.0642283e-14) triclinic box = (-3.5916751 -3.4681901 -6.1668823) to (3.5916751 3.4681901 6.1668823) with tilt (2.2645456e-14 1.0296539e-13 4.0652474e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29546156 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019041729 estimated relative force accuracy = 5.7343601e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.076397243 -3.5053447 9893.2597 8434.7267 12006.481 2.0903261e-09 -7.298441e-09 -3.3818851e-09 -80.835169 9763.8882 8324.428 11849.476 2.0629914e-09 -7.2030012e-09 -3.337661e-09 Loop time of 7.51e-07 on 1 procs for 0 steps with 48 atoms 266.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.51e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21440 ave 21440 max 21440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21440 Ave neighs/atom = 446.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9979.2639001830848429 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 -3.5925754584361522248 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5925754584361522248 3.5925754584361522248 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5925754584361522248 3.5925754584361522248 y final -3.4690595168551694449 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5925754584361522248 3.5925754584361522248 y final -3.4690595168551694449 3.4690595168551694449 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5925754584361522248 3.5925754584361522248 y final -3.4690595168551694449 3.4690595168551694449 z final -6.168428263581237303 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5925754584361522248 3.5925754584361522248 y final -3.4690595168551694449 3.4690595168551694449 z final -6.168428263581237303 6.168428263581237303 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5925754584361522248 3.5925754584361522248 y final -3.4690595168551694449 3.4690595168551694449 z final -6.168428263581237303 6.168428263581237303 xy final 2.2651132488065807399e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5925754584361522248 3.5925754584361522248 y final -3.4690595168551694449 3.4690595168551694449 z final -6.168428263581237303 6.168428263581237303 xy final 2.2651132488065807399e-14 xz final 1.0299120329873255242e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5925754584361522248 3.5925754584361522248 y final -3.4690595168551694449 3.4690595168551694449 z final -6.168428263581237303 6.168428263581237303 xy final 2.2651132488065807399e-14 xz final 1.0299120329873255242e-13 yz final 4.0662665603808437566e-14 remap Changing box ... triclinic box = (-3.5925755 -3.4681901 -6.1668823) to (3.5925755 3.4681901 6.1668823) with tilt (2.2645456e-14 1.0296539e-13 4.0652474e-14) triclinic box = (-3.5925755 -3.4690595 -6.1668823) to (3.5925755 3.4690595 6.1668823) with tilt (2.2645456e-14 1.0296539e-13 4.0652474e-14) triclinic box = (-3.5925755 -3.4690595 -6.1684283) to (3.5925755 3.4690595 6.1684283) with tilt (2.2645456e-14 1.0296539e-13 4.0652474e-14) triclinic box = (-3.5925755 -3.4690595 -6.1684283) to (3.5925755 3.4690595 6.1684283) with tilt (2.2651132e-14 1.0296539e-13 4.0652474e-14) triclinic box = (-3.5925755 -3.4690595 -6.1684283) to (3.5925755 3.4690595 6.1684283) with tilt (2.2651132e-14 1.029912e-13 4.0652474e-14) triclinic box = (-3.5925755 -3.4690595 -6.1684283) to (3.5925755 3.4690595 6.1684283) with tilt (2.2651132e-14 1.029912e-13 4.0662666e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29544955 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019054349 estimated relative force accuracy = 5.7381607e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.069501931 -3.5054022 8998.492 7562.8136 10992.775 2.3822721e-09 -7.6824186e-09 -3.6141726e-09 -80.836496 8880.8211 7463.9167 10849.026 2.3511197e-09 -7.5819577e-09 -3.5669111e-09 Loop time of 9.01e-07 on 1 procs for 0 steps with 48 atoms 111.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.01e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21408 ave 21408 max 21408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21408 Ave neighs/atom = 446 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9064.5878254218896473 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 -3.5934758532878903203 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5934758532878903203 3.5934758532878903203 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5934758532878903203 3.5934758532878903203 y final -3.4699289553305714406 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5934758532878903203 3.5934758532878903203 y final -3.4699289553305714406 3.4699289553305714406 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5934758532878903203 3.5934758532878903203 y final -3.4699289553305714406 3.4699289553305714406 z final -6.1699742355771221014 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5934758532878903203 3.5934758532878903203 y final -3.4699289553305714406 3.4699289553305714406 z final -6.1699742355771221014 6.1699742355771221014 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5934758532878903203 3.5934758532878903203 y final -3.4699289553305714406 3.4699289553305714406 z final -6.1699742355771221014 6.1699742355771221014 xy final 2.2656809463626726431e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5934758532878903203 3.5934758532878903203 y final -3.4699289553305714406 3.4699289553305714406 z final -6.1699742355771221014 6.1699742355771221014 xy final 2.2656809463626726431e-14 xz final 1.0301701563038636055e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5934758532878903203 3.5934758532878903203 y final -3.4699289553305714406 3.4699289553305714406 z final -6.1699742355771221014 6.1699742355771221014 xy final 2.2656809463626726431e-14 xz final 1.0301701563038636055e-13 yz final 4.0672856748070045679e-14 remap Changing box ... triclinic box = (-3.5934759 -3.4690595 -6.1684283) to (3.5934759 3.4690595 6.1684283) with tilt (2.2651132e-14 1.029912e-13 4.0662666e-14) triclinic box = (-3.5934759 -3.469929 -6.1684283) to (3.5934759 3.469929 6.1684283) with tilt (2.2651132e-14 1.029912e-13 4.0662666e-14) triclinic box = (-3.5934759 -3.469929 -6.1699742) to (3.5934759 3.469929 6.1699742) with tilt (2.2651132e-14 1.029912e-13 4.0662666e-14) triclinic box = (-3.5934759 -3.469929 -6.1699742) to (3.5934759 3.469929 6.1699742) with tilt (2.2656809e-14 1.029912e-13 4.0662666e-14) triclinic box = (-3.5934759 -3.469929 -6.1699742) to (3.5934759 3.469929 6.1699742) with tilt (2.2656809e-14 1.0301702e-13 4.0662666e-14) triclinic box = (-3.5934759 -3.469929 -6.1699742) to (3.5934759 3.469929 6.1699742) with tilt (2.2656809e-14 1.0301702e-13 4.0672857e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29543754 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019066978 estimated relative force accuracy = 5.7419637e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.062594992 -3.5054553 8106.2771 6693.1533 9982.1956 2.5153256e-09 -7.4706109e-09 -3.7364348e-09 -80.837721 8000.2735 6605.6288 9851.6611 2.4824333e-09 -7.3729197e-09 -3.6875744e-09 Loop time of 8.02e-07 on 1 procs for 0 steps with 48 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.02e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21408 ave 21408 max 21408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21408 Ave neighs/atom = 446 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8152.5211152874408072 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 -3.5943762481396288599 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5943762481396288599 3.5943762481396288599 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5943762481396288599 3.5943762481396288599 y final -3.4707983938059738804 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5943762481396288599 3.5943762481396288599 y final -3.4707983938059738804 3.4707983938059738804 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5943762481396288599 3.5943762481396288599 y final -3.4707983938059738804 3.4707983938059738804 z final -6.1715202075730068998 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5943762481396288599 3.5943762481396288599 y final -3.4707983938059738804 3.4707983938059738804 z final -6.1715202075730068998 6.1715202075730068998 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5943762481396288599 3.5943762481396288599 y final -3.4707983938059738804 3.4707983938059738804 z final -6.1715202075730068998 6.1715202075730068998 xy final 2.2662486439187645463e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5943762481396288599 3.5943762481396288599 y final -3.4707983938059738804 3.4707983938059738804 z final -6.1715202075730068998 6.1715202075730068998 xy final 2.2662486439187645463e-14 xz final 1.030428279620401813e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5943762481396288599 3.5943762481396288599 y final -3.4707983938059738804 3.4707983938059738804 z final -6.1715202075730068998 6.1715202075730068998 xy final 2.2662486439187645463e-14 xz final 1.030428279620401813e-13 yz final 4.0683047892331653792e-14 remap Changing box ... triclinic box = (-3.5943762 -3.469929 -6.1699742) to (3.5943762 3.469929 6.1699742) with tilt (2.2656809e-14 1.0301702e-13 4.0672857e-14) triclinic box = (-3.5943762 -3.4707984 -6.1699742) to (3.5943762 3.4707984 6.1699742) with tilt (2.2656809e-14 1.0301702e-13 4.0672857e-14) triclinic box = (-3.5943762 -3.4707984 -6.1715202) to (3.5943762 3.4707984 6.1715202) with tilt (2.2656809e-14 1.0301702e-13 4.0672857e-14) triclinic box = (-3.5943762 -3.4707984 -6.1715202) to (3.5943762 3.4707984 6.1715202) with tilt (2.2662486e-14 1.0301702e-13 4.0672857e-14) triclinic box = (-3.5943762 -3.4707984 -6.1715202) to (3.5943762 3.4707984 6.1715202) with tilt (2.2662486e-14 1.0304283e-13 4.0672857e-14) triclinic box = (-3.5943762 -3.4707984 -6.1715202) to (3.5943762 3.4707984 6.1715202) with tilt (2.2662486e-14 1.0304283e-13 4.0683048e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29542553 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019079614 estimated relative force accuracy = 5.7457691e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.055683874 -3.505491 7219.8416 5827.3872 8979.2715 2.6161885e-09 -7.3490409e-09 -3.7575209e-09 -80.838544 7125.4296 5751.184 8861.8519 2.5819773e-09 -7.2529395e-09 -3.7083848e-09 Loop time of 7.61e-07 on 1 procs for 0 steps with 48 atoms 131.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.61e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21376 ave 21376 max 21376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21376 Ave neighs/atom = 445.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7246.1551981571401484 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 -3.5952766429913669555 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5952766429913669555 3.5952766429913669555 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5952766429913669555 3.5952766429913669555 y final -3.4716678322813758761 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5952766429913669555 3.5952766429913669555 y final -3.4716678322813758761 3.4716678322813758761 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5952766429913669555 3.5952766429913669555 y final -3.4716678322813758761 3.4716678322813758761 z final -6.1730661795688916982 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5952766429913669555 3.5952766429913669555 y final -3.4716678322813758761 3.4716678322813758761 z final -6.1730661795688916982 6.1730661795688916982 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5952766429913669555 3.5952766429913669555 y final -3.4716678322813758761 3.4716678322813758761 z final -6.1730661795688916982 6.1730661795688916982 xy final 2.2668163414748561339e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5952766429913669555 3.5952766429913669555 y final -3.4716678322813758761 3.4716678322813758761 z final -6.1730661795688916982 6.1730661795688916982 xy final 2.2668163414748561339e-14 xz final 1.0306864029369398943e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5952766429913669555 3.5952766429913669555 y final -3.4716678322813758761 3.4716678322813758761 z final -6.1730661795688916982 6.1730661795688916982 xy final 2.2668163414748561339e-14 xz final 1.0306864029369398943e-13 yz final 4.0693239036593255594e-14 remap Changing box ... triclinic box = (-3.5952766 -3.4707984 -6.1715202) to (3.5952766 3.4707984 6.1715202) with tilt (2.2662486e-14 1.0304283e-13 4.0683048e-14) triclinic box = (-3.5952766 -3.4716678 -6.1715202) to (3.5952766 3.4716678 6.1715202) with tilt (2.2662486e-14 1.0304283e-13 4.0683048e-14) triclinic box = (-3.5952766 -3.4716678 -6.1730662) to (3.5952766 3.4716678 6.1730662) with tilt (2.2662486e-14 1.0304283e-13 4.0683048e-14) triclinic box = (-3.5952766 -3.4716678 -6.1730662) to (3.5952766 3.4716678 6.1730662) with tilt (2.2668163e-14 1.0304283e-13 4.0683048e-14) triclinic box = (-3.5952766 -3.4716678 -6.1730662) to (3.5952766 3.4716678 6.1730662) with tilt (2.2668163e-14 1.0306864e-13 4.0683048e-14) triclinic box = (-3.5952766 -3.4716678 -6.1730662) to (3.5952766 3.4716678 6.1730662) with tilt (2.2668163e-14 1.0306864e-13 4.0693239e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29541353 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019092259 estimated relative force accuracy = 5.749577e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.048755302 -3.505521 6333.2908 4965.8924 7980.6422 2.8533686e-09 -7.1863268e-09 -4.2964663e-09 -80.839235 6250.4721 4900.9548 7876.2815 2.8160558e-09 -7.0923532e-09 -4.2402826e-09 Loop time of 7.52e-07 on 1 procs for 0 steps with 48 atoms 133.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.52e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21344 ave 21344 max 21344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21344 Ave neighs/atom = 444.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6342.5694381201410579 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 -3.5961770378431059392 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5961770378431059392 3.5961770378431059392 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5961770378431059392 3.5961770378431059392 y final -3.4725372707567783159 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5961770378431059392 3.5961770378431059392 y final -3.4725372707567783159 3.4725372707567783159 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5961770378431059392 3.5961770378431059392 y final -3.4725372707567783159 3.4725372707567783159 z final -6.1746121515647773847 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5961770378431059392 3.5961770378431059392 y final -3.4725372707567783159 3.4725372707567783159 z final -6.1746121515647773847 6.1746121515647773847 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5961770378431059392 3.5961770378431059392 y final -3.4725372707567783159 3.4725372707567783159 z final -6.1746121515647773847 6.1746121515647773847 xy final 2.2673840390309483527e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5961770378431059392 3.5961770378431059392 y final -3.4725372707567783159 3.4725372707567783159 z final -6.1746121515647773847 6.1746121515647773847 xy final 2.2673840390309483527e-14 xz final 1.030944526253478228e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5961770378431059392 3.5961770378431059392 y final -3.4725372707567783159 3.4725372707567783159 z final -6.1746121515647773847 6.1746121515647773847 xy final 2.2673840390309483527e-14 xz final 1.030944526253478228e-13 yz final 4.0703430180854863707e-14 remap Changing box ... triclinic box = (-3.596177 -3.4716678 -6.1730662) to (3.596177 3.4716678 6.1730662) with tilt (2.2668163e-14 1.0306864e-13 4.0693239e-14) triclinic box = (-3.596177 -3.4725373 -6.1730662) to (3.596177 3.4725373 6.1730662) with tilt (2.2668163e-14 1.0306864e-13 4.0693239e-14) triclinic box = (-3.596177 -3.4725373 -6.1746122) to (3.596177 3.4725373 6.1746122) with tilt (2.2668163e-14 1.0306864e-13 4.0693239e-14) triclinic box = (-3.596177 -3.4725373 -6.1746122) to (3.596177 3.4725373 6.1746122) with tilt (2.267384e-14 1.0306864e-13 4.0693239e-14) triclinic box = (-3.596177 -3.4725373 -6.1746122) to (3.596177 3.4725373 6.1746122) with tilt (2.267384e-14 1.0309445e-13 4.0693239e-14) triclinic box = (-3.596177 -3.4725373 -6.1746122) to (3.596177 3.4725373 6.1746122) with tilt (2.267384e-14 1.0309445e-13 4.070343e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29540152 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019104912 estimated relative force accuracy = 5.7533874e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.041815436 -3.5055575 5449.1254 4103.9606 6979.5247 2.9085081e-09 -6.8627524e-09 -4.2840024e-09 -80.840078 5377.8687 4050.2942 6888.2553 2.8704743e-09 -6.77301e-09 -4.2279816e-09 Loop time of 7.11e-07 on 1 procs for 0 steps with 48 atoms 281.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21344 ave 21344 max 21344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21344 Ave neighs/atom = 444.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5438.8060588465959881 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 -3.5970774326948440347 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5970774326948440347 3.5970774326948440347 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5970774326948440347 3.5970774326948440347 y final -3.4734067092321807557 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5970774326948440347 3.5970774326948440347 y final -3.4734067092321807557 3.4734067092321807557 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5970774326948440347 3.5970774326948440347 y final -3.4734067092321807557 3.4734067092321807557 z final -6.1761581235606621831 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5970774326948440347 3.5970774326948440347 y final -3.4734067092321807557 3.4734067092321807557 z final -6.1761581235606621831 6.1761581235606621831 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5970774326948440347 3.5970774326948440347 y final -3.4734067092321807557 3.4734067092321807557 z final -6.1761581235606621831 6.1761581235606621831 xy final 2.2679517365870402558e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5970774326948440347 3.5970774326948440347 y final -3.4734067092321807557 3.4734067092321807557 z final -6.1761581235606621831 6.1761581235606621831 xy final 2.2679517365870402558e-14 xz final 1.0312026495700163093e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5970774326948440347 3.5970774326948440347 y final -3.4734067092321807557 3.4734067092321807557 z final -6.1761581235606621831 6.1761581235606621831 xy final 2.2679517365870402558e-14 xz final 1.0312026495700163093e-13 yz final 4.071362132511647182e-14 remap Changing box ... triclinic box = (-3.5970774 -3.4725373 -6.1746122) to (3.5970774 3.4725373 6.1746122) with tilt (2.267384e-14 1.0309445e-13 4.070343e-14) triclinic box = (-3.5970774 -3.4734067 -6.1746122) to (3.5970774 3.4734067 6.1746122) with tilt (2.267384e-14 1.0309445e-13 4.070343e-14) triclinic box = (-3.5970774 -3.4734067 -6.1761581) to (3.5970774 3.4734067 6.1761581) with tilt (2.267384e-14 1.0309445e-13 4.070343e-14) triclinic box = (-3.5970774 -3.4734067 -6.1761581) to (3.5970774 3.4734067 6.1761581) with tilt (2.2679517e-14 1.0309445e-13 4.070343e-14) triclinic box = (-3.5970774 -3.4734067 -6.1761581) to (3.5970774 3.4734067 6.1761581) with tilt (2.2679517e-14 1.0312026e-13 4.070343e-14) triclinic box = (-3.5970774 -3.4734067 -6.1761581) to (3.5970774 3.4734067 6.1761581) with tilt (2.2679517e-14 1.0312026e-13 4.0713621e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29538951 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019117573 estimated relative force accuracy = 5.7572002e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.034860521 -3.5055851 4567.7363 3245.7698 5982.1995 2.8130563e-09 -6.7868221e-09 -4.2280347e-09 -80.840714 4508.0053 3203.3258 5903.9719 2.7762708e-09 -6.6980727e-09 -4.1727458e-09 Loop time of 7.42e-07 on 1 procs for 0 steps with 48 atoms 134.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.42e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21344 ave 21344 max 21344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21344 Ave neighs/atom = 444.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4538.4343151499006126 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 -3.5979778275465821302 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5979778275465821302 3.5979778275465821302 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5979778275465821302 3.5979778275465821302 y final -3.4742761477075827514 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5979778275465821302 3.5979778275465821302 y final -3.4742761477075827514 3.4742761477075827514 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5979778275465821302 3.5979778275465821302 y final -3.4742761477075827514 3.4742761477075827514 z final -6.1777040955565469815 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5979778275465821302 3.5979778275465821302 y final -3.4742761477075827514 3.4742761477075827514 z final -6.1777040955565469815 6.1777040955565469815 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5979778275465821302 3.5979778275465821302 y final -3.4742761477075827514 3.4742761477075827514 z final -6.1777040955565469815 6.1777040955565469815 xy final 2.2685194341431318435e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5979778275465821302 3.5979778275465821302 y final -3.4742761477075827514 3.4742761477075827514 z final -6.1777040955565469815 6.1777040955565469815 xy final 2.2685194341431318435e-14 xz final 1.0314607728865545168e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5979778275465821302 3.5979778275465821302 y final -3.4742761477075827514 3.4742761477075827514 z final -6.1777040955565469815 6.1777040955565469815 xy final 2.2685194341431318435e-14 xz final 1.0314607728865545168e-13 yz final 4.0723812469378073622e-14 remap Changing box ... triclinic box = (-3.5979778 -3.4734067 -6.1761581) to (3.5979778 3.4734067 6.1761581) with tilt (2.2679517e-14 1.0312026e-13 4.0713621e-14) triclinic box = (-3.5979778 -3.4742761 -6.1761581) to (3.5979778 3.4742761 6.1761581) with tilt (2.2679517e-14 1.0312026e-13 4.0713621e-14) triclinic box = (-3.5979778 -3.4742761 -6.1777041) to (3.5979778 3.4742761 6.1777041) with tilt (2.2679517e-14 1.0312026e-13 4.0713621e-14) triclinic box = (-3.5979778 -3.4742761 -6.1777041) to (3.5979778 3.4742761 6.1777041) with tilt (2.2685194e-14 1.0312026e-13 4.0713621e-14) triclinic box = (-3.5979778 -3.4742761 -6.1777041) to (3.5979778 3.4742761 6.1777041) with tilt (2.2685194e-14 1.0314608e-13 4.0713621e-14) triclinic box = (-3.5979778 -3.4742761 -6.1777041) to (3.5979778 3.4742761 6.1777041) with tilt (2.2685194e-14 1.0314608e-13 4.0723812e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29537751 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019130242 estimated relative force accuracy = 5.7610155e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.027898758 -3.5056082 3688.8642 2388.9973 4987.8478 3.1486742e-09 -6.4269765e-09 -4.3092354e-09 -80.841246 3640.6259 2357.757 4922.6231 3.1074998e-09 -6.3429327e-09 -4.2528846e-09 Loop time of 7.41e-07 on 1 procs for 0 steps with 48 atoms 269.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.41e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21344 ave 21344 max 21344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21344 Ave neighs/atom = 444.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3640.335325682070561 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 -3.5988782223983206698 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5988782223983206698 3.5988782223983206698 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5988782223983206698 3.5988782223983206698 y final -3.4751455861829851912 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5988782223983206698 3.5988782223983206698 y final -3.4751455861829851912 3.4751455861829851912 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5988782223983206698 3.5988782223983206698 y final -3.4751455861829851912 3.4751455861829851912 z final -6.1792500675524317799 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5988782223983206698 3.5988782223983206698 y final -3.4751455861829851912 3.4751455861829851912 z final -6.1792500675524317799 6.1792500675524317799 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5988782223983206698 3.5988782223983206698 y final -3.4751455861829851912 3.4751455861829851912 z final -6.1792500675524317799 6.1792500675524317799 xy final 2.2690871316992237467e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5988782223983206698 3.5988782223983206698 y final -3.4751455861829851912 3.4751455861829851912 z final -6.1792500675524317799 6.1792500675524317799 xy final 2.2690871316992237467e-14 xz final 1.0317188962030925981e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5988782223983206698 3.5988782223983206698 y final -3.4751455861829851912 3.4751455861829851912 z final -6.1792500675524317799 6.1792500675524317799 xy final 2.2690871316992237467e-14 xz final 1.0317188962030925981e-13 yz final 4.0734003613639681735e-14 remap Changing box ... triclinic box = (-3.5988782 -3.4742761 -6.1777041) to (3.5988782 3.4742761 6.1777041) with tilt (2.2685194e-14 1.0314608e-13 4.0723812e-14) triclinic box = (-3.5988782 -3.4751456 -6.1777041) to (3.5988782 3.4751456 6.1777041) with tilt (2.2685194e-14 1.0314608e-13 4.0723812e-14) triclinic box = (-3.5988782 -3.4751456 -6.1792501) to (3.5988782 3.4751456 6.1792501) with tilt (2.2685194e-14 1.0314608e-13 4.0723812e-14) triclinic box = (-3.5988782 -3.4751456 -6.1792501) to (3.5988782 3.4751456 6.1792501) with tilt (2.2690871e-14 1.0314608e-13 4.0723812e-14) triclinic box = (-3.5988782 -3.4751456 -6.1792501) to (3.5988782 3.4751456 6.1792501) with tilt (2.2690871e-14 1.0317189e-13 4.0723812e-14) triclinic box = (-3.5988782 -3.4751456 -6.1792501) to (3.5988782 3.4751456 6.1792501) with tilt (2.2690871e-14 1.0317189e-13 4.0734004e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2953655 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019142919 estimated relative force accuracy = 5.7648333e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.020927925 -3.5056233 2814.4576 1534.8362 3998.0954 3.3366201e-09 -6.0779826e-09 -4.6306003e-09 -80.841595 2777.6537 1514.7655 3945.8134 3.292988e-09 -5.9985024e-09 -4.5700472e-09 Loop time of 7.21e-07 on 1 procs for 0 steps with 48 atoms 277.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21312 ave 21312 max 21312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21312 Ave neighs/atom = 444 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2746.0775320295911115 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 -3.5997786172500592095 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5997786172500592095 3.5997786172500592095 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5997786172500592095 3.5997786172500592095 y final -3.476015024658387631 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5997786172500592095 3.5997786172500592095 y final -3.476015024658387631 3.476015024658387631 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5997786172500592095 3.5997786172500592095 y final -3.476015024658387631 3.476015024658387631 z final -6.1807960395483174665 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5997786172500592095 3.5997786172500592095 y final -3.476015024658387631 3.476015024658387631 z final -6.1807960395483174665 6.1807960395483174665 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5997786172500592095 3.5997786172500592095 y final -3.476015024658387631 3.476015024658387631 z final -6.1807960395483174665 6.1807960395483174665 xy final 2.2696548292553159654e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5997786172500592095 3.5997786172500592095 y final -3.476015024658387631 3.476015024658387631 z final -6.1807960395483174665 6.1807960395483174665 xy final 2.2696548292553159654e-14 xz final 1.0319770195196309318e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.5997786172500592095 3.5997786172500592095 y final -3.476015024658387631 3.476015024658387631 z final -6.1807960395483174665 6.1807960395483174665 xy final 2.2696548292553159654e-14 xz final 1.0319770195196309318e-13 yz final 4.0744194757901289847e-14 remap Changing box ... triclinic box = (-3.5997786 -3.4751456 -6.1792501) to (3.5997786 3.4751456 6.1792501) with tilt (2.2690871e-14 1.0317189e-13 4.0734004e-14) triclinic box = (-3.5997786 -3.476015 -6.1792501) to (3.5997786 3.476015 6.1792501) with tilt (2.2690871e-14 1.0317189e-13 4.0734004e-14) triclinic box = (-3.5997786 -3.476015 -6.180796) to (3.5997786 3.476015 6.180796) with tilt (2.2690871e-14 1.0317189e-13 4.0734004e-14) triclinic box = (-3.5997786 -3.476015 -6.180796) to (3.5997786 3.476015 6.180796) with tilt (2.2696548e-14 1.0317189e-13 4.0734004e-14) triclinic box = (-3.5997786 -3.476015 -6.180796) to (3.5997786 3.476015 6.180796) with tilt (2.2696548e-14 1.031977e-13 4.0734004e-14) triclinic box = (-3.5997786 -3.476015 -6.180796) to (3.5997786 3.476015 6.180796) with tilt (2.2696548e-14 1.031977e-13 4.0744195e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29535349 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019155605 estimated relative force accuracy = 5.7686535e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.013943666 -3.5056375 1940.3848 682.93988 3009.8265 3.4164624e-09 -5.9280148e-09 -4.5631056e-09 -80.841922 1915.0109 674.00925 2970.4678 3.3717862e-09 -5.8504957e-09 -4.5034351e-09 Loop time of 7.21e-07 on 1 procs for 0 steps with 48 atoms 138.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21312 ave 21312 max 21312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21312 Ave neighs/atom = 444 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1853.1626530240112061 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 -3.6006790121017977491 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6006790121017977491 3.6006790121017977491 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6006790121017977491 3.6006790121017977491 y final -3.4768844631337900708 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6006790121017977491 3.6006790121017977491 y final -3.4768844631337900708 3.4768844631337900708 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6006790121017977491 3.6006790121017977491 y final -3.4768844631337900708 3.4768844631337900708 z final -6.1823420115442022649 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6006790121017977491 3.6006790121017977491 y final -3.4768844631337900708 3.4768844631337900708 z final -6.1823420115442022649 6.1823420115442022649 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6006790121017977491 3.6006790121017977491 y final -3.4768844631337900708 3.4768844631337900708 z final -6.1823420115442022649 6.1823420115442022649 xy final 2.270222526811407553e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6006790121017977491 3.6006790121017977491 y final -3.4768844631337900708 3.4768844631337900708 z final -6.1823420115442022649 6.1823420115442022649 xy final 2.270222526811407553e-14 xz final 1.0322351428361690131e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6006790121017977491 3.6006790121017977491 y final -3.4768844631337900708 3.4768844631337900708 z final -6.1823420115442022649 6.1823420115442022649 xy final 2.270222526811407553e-14 xz final 1.0322351428361690131e-13 yz final 4.0754385902162891649e-14 remap Changing box ... triclinic box = (-3.600679 -3.476015 -6.180796) to (3.600679 3.476015 6.180796) with tilt (2.2696548e-14 1.031977e-13 4.0744195e-14) triclinic box = (-3.600679 -3.4768845 -6.180796) to (3.600679 3.4768845 6.180796) with tilt (2.2696548e-14 1.031977e-13 4.0744195e-14) triclinic box = (-3.600679 -3.4768845 -6.182342) to (3.600679 3.4768845 6.182342) with tilt (2.2696548e-14 1.031977e-13 4.0744195e-14) triclinic box = (-3.600679 -3.4768845 -6.182342) to (3.600679 3.4768845 6.182342) with tilt (2.2702225e-14 1.031977e-13 4.0744195e-14) triclinic box = (-3.600679 -3.4768845 -6.182342) to (3.600679 3.4768845 6.182342) with tilt (2.2702225e-14 1.0322351e-13 4.0744195e-14) triclinic box = (-3.600679 -3.4768845 -6.182342) to (3.600679 3.4768845 6.182342) with tilt (2.2702225e-14 1.0322351e-13 4.0754386e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29534149 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019168299 estimated relative force accuracy = 5.7724762e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.0069493951 -3.5056456 1069.0542 -166.51468 2024.6873 3.6458533e-09 -5.2367203e-09 -5.126442e-09 -80.842108 1055.0745 -164.33721 1998.211 3.5981775e-09 -5.1682411e-09 -5.0594049e-09 Loop time of 8.01e-07 on 1 procs for 0 steps with 48 atoms 249.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.01e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21312 ave 21312 max 21312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21312 Ave neighs/atom = 444 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 962.98275855914425847 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 -3.6015794069535358446 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6015794069535358446 3.6015794069535358446 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6015794069535358446 3.6015794069535358446 y final -3.4777539016091920665 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6015794069535358446 3.6015794069535358446 y final -3.4777539016091920665 3.4777539016091920665 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6015794069535358446 3.6015794069535358446 y final -3.4777539016091920665 3.4777539016091920665 z final -6.1838879835400870633 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6015794069535358446 3.6015794069535358446 y final -3.4777539016091920665 3.4777539016091920665 z final -6.1838879835400870633 6.1838879835400870633 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6015794069535358446 3.6015794069535358446 y final -3.4777539016091920665 3.4777539016091920665 z final -6.1838879835400870633 6.1838879835400870633 xy final 2.2707902243674994562e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6015794069535358446 3.6015794069535358446 y final -3.4777539016091920665 3.4777539016091920665 z final -6.1838879835400870633 6.1838879835400870633 xy final 2.2707902243674994562e-14 xz final 1.0324932661527072206e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6015794069535358446 3.6015794069535358446 y final -3.4777539016091920665 3.4777539016091920665 z final -6.1838879835400870633 6.1838879835400870633 xy final 2.2707902243674994562e-14 xz final 1.0324932661527072206e-13 yz final 4.0764577046424499762e-14 remap Changing box ... triclinic box = (-3.6015794 -3.4768845 -6.182342) to (3.6015794 3.4768845 6.182342) with tilt (2.2702225e-14 1.0322351e-13 4.0754386e-14) triclinic box = (-3.6015794 -3.4777539 -6.182342) to (3.6015794 3.4777539 6.182342) with tilt (2.2702225e-14 1.0322351e-13 4.0754386e-14) triclinic box = (-3.6015794 -3.4777539 -6.183888) to (3.6015794 3.4777539 6.183888) with tilt (2.2702225e-14 1.0322351e-13 4.0754386e-14) triclinic box = (-3.6015794 -3.4777539 -6.183888) to (3.6015794 3.4777539 6.183888) with tilt (2.2707902e-14 1.0322351e-13 4.0754386e-14) triclinic box = (-3.6015794 -3.4777539 -6.183888) to (3.6015794 3.4777539 6.183888) with tilt (2.2707902e-14 1.0324933e-13 4.0754386e-14) triclinic box = (-3.6015794 -3.4777539 -6.183888) to (3.6015794 3.4777539 6.183888) with tilt (2.2707902e-14 1.0324933e-13 4.0764577e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29532948 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019181 estimated relative force accuracy = 5.7763013e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.0017069495 -3.5056481 200.91263 -1013.5648 1042.5861 3.7947139e-09 -4.6576443e-09 -5.1656526e-09 -80.842167 198.28535 -1000.3107 1028.9525 3.7450915e-09 -4.5967375e-09 -5.0981027e-09 Loop time of 8.92e-07 on 1 procs for 0 steps with 48 atoms 336.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21312 ave 21312 max 21312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21312 Ave neighs/atom = 444 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 75.642364905731355407 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 -3.6024798018052743842 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6024798018052743842 3.6024798018052743842 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6024798018052743842 3.6024798018052743842 y final -3.4786233400845945063 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6024798018052743842 3.6024798018052743842 y final -3.4786233400845945063 3.4786233400845945063 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6024798018052743842 3.6024798018052743842 y final -3.4786233400845945063 3.4786233400845945063 z final -6.1854339555359727498 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6024798018052743842 3.6024798018052743842 y final -3.4786233400845945063 3.4786233400845945063 z final -6.1854339555359727498 6.1854339555359727498 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6024798018052743842 3.6024798018052743842 y final -3.4786233400845945063 3.4786233400845945063 z final -6.1854339555359727498 6.1854339555359727498 xy final 2.2713579219235916749e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6024798018052743842 3.6024798018052743842 y final -3.4786233400845945063 3.4786233400845945063 z final -6.1854339555359727498 6.1854339555359727498 xy final 2.2713579219235916749e-14 xz final 1.0327513894692454281e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6024798018052743842 3.6024798018052743842 y final -3.4786233400845945063 3.4786233400845945063 z final -6.1854339555359727498 6.1854339555359727498 xy final 2.2713579219235916749e-14 xz final 1.0327513894692454281e-13 yz final 4.0774768190686107875e-14 remap Changing box ... triclinic box = (-3.6024798 -3.4777539 -6.183888) to (3.6024798 3.4777539 6.183888) with tilt (2.2707902e-14 1.0324933e-13 4.0764577e-14) triclinic box = (-3.6024798 -3.4786233 -6.183888) to (3.6024798 3.4786233 6.183888) with tilt (2.2707902e-14 1.0324933e-13 4.0764577e-14) triclinic box = (-3.6024798 -3.4786233 -6.185434) to (3.6024798 3.4786233 6.185434) with tilt (2.2707902e-14 1.0324933e-13 4.0764577e-14) triclinic box = (-3.6024798 -3.4786233 -6.185434) to (3.6024798 3.4786233 6.185434) with tilt (2.2713579e-14 1.0324933e-13 4.0764577e-14) triclinic box = (-3.6024798 -3.4786233 -6.185434) to (3.6024798 3.4786233 6.185434) with tilt (2.2713579e-14 1.0327514e-13 4.0764577e-14) triclinic box = (-3.6024798 -3.4786233 -6.185434) to (3.6024798 3.4786233 6.185434) with tilt (2.2713579e-14 1.0327514e-13 4.0774768e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29531748 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019193711 estimated relative force accuracy = 5.7801289e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.0070718548 -3.5056455 -665.36089 -1857.9486 63.606011 4.027944e-09 -4.1454965e-09 -5.4422018e-09 -80.842106 -656.66014 -1833.6527 62.774252 3.9752717e-09 -4.0912869e-09 -5.3710356e-09 Loop time of 7.21e-07 on 1 procs for 0 steps with 48 atoms 138.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21312 ave 21312 max 21312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21312 Ave neighs/atom = 444 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6033801966570124797 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6033801966570124797 3.6033801966570124797 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6033801966570124797 3.6033801966570124797 y final -3.479492778559996502 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6033801966570124797 3.6033801966570124797 y final -3.479492778559996502 3.479492778559996502 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6033801966570124797 3.6033801966570124797 y final -3.479492778559996502 3.479492778559996502 z final -6.18697992753185666 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6033801966570124797 3.6033801966570124797 y final -3.479492778559996502 3.479492778559996502 z final -6.18697992753185666 6.18697992753185666 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6033801966570124797 3.6033801966570124797 y final -3.479492778559996502 3.479492778559996502 z final -6.18697992753185666 6.18697992753185666 xy final 2.271925619479682947e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6033801966570124797 3.6033801966570124797 y final -3.479492778559996502 3.479492778559996502 z final -6.18697992753185666 6.18697992753185666 xy final 2.271925619479682947e-14 xz final 1.0330095127857835094e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6033801966570124797 3.6033801966570124797 y final -3.479492778559996502 3.479492778559996502 z final -6.18697992753185666 6.18697992753185666 xy final 2.271925619479682947e-14 xz final 1.0330095127857835094e-13 yz final 4.0784959334947709677e-14 remap Changing box ... triclinic box = (-3.6033802 -3.4786233 -6.185434) to (3.6033802 3.4786233 6.185434) with tilt (2.2713579e-14 1.0327514e-13 4.0774768e-14) triclinic box = (-3.6033802 -3.4794928 -6.185434) to (3.6033802 3.4794928 6.185434) with tilt (2.2713579e-14 1.0327514e-13 4.0774768e-14) triclinic box = (-3.6033802 -3.4794928 -6.1869799) to (3.6033802 3.4794928 6.1869799) with tilt (2.2713579e-14 1.0327514e-13 4.0774768e-14) triclinic box = (-3.6033802 -3.4794928 -6.1869799) to (3.6033802 3.4794928 6.1869799) with tilt (2.2719256e-14 1.0327514e-13 4.0774768e-14) triclinic box = (-3.6033802 -3.4794928 -6.1869799) to (3.6033802 3.4794928 6.1869799) with tilt (2.2719256e-14 1.0330095e-13 4.0774768e-14) triclinic box = (-3.6033802 -3.4794928 -6.1869799) to (3.6033802 3.4794928 6.1869799) with tilt (2.2719256e-14 1.0330095e-13 4.0784959e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29530547 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019206429 estimated relative force accuracy = 5.783959e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.01410236 -3.5056356 -1529.2052 -2698.846 -911.59099 4.1681495e-09 -4.4010375e-09 -5.310315e-09 -80.841878 -1509.2082 -2663.5539 -899.67036 4.1136438e-09 -4.3434863e-09 -5.2408735e-09 Loop time of 8.02e-07 on 1 procs for 0 steps with 48 atoms 124.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.02e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21312 ave 21312 max 21312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21312 Ave neighs/atom = 444 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6042805915087510193 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6042805915087510193 3.6042805915087510193 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6042805915087510193 3.6042805915087510193 y final -3.4803622170353989418 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6042805915087510193 3.6042805915087510193 y final -3.4803622170353989418 3.4803622170353989418 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6042805915087510193 3.6042805915087510193 y final -3.4803622170353989418 3.4803622170353989418 z final -6.1885258995277423466 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6042805915087510193 3.6042805915087510193 y final -3.4803622170353989418 3.4803622170353989418 z final -6.1885258995277423466 6.1885258995277423466 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6042805915087510193 3.6042805915087510193 y final -3.4803622170353989418 3.4803622170353989418 z final -6.1885258995277423466 6.1885258995277423466 xy final 2.2724933170357751658e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6042805915087510193 3.6042805915087510193 y final -3.4803622170353989418 3.4803622170353989418 z final -6.1885258995277423466 6.1885258995277423466 xy final 2.2724933170357751658e-14 xz final 1.0332676361023218431e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6042805915087510193 3.6042805915087510193 y final -3.4803622170353989418 3.4803622170353989418 z final -6.1885258995277423466 6.1885258995277423466 xy final 2.2724933170357751658e-14 xz final 1.0332676361023218431e-13 yz final 4.079515047920931779e-14 remap Changing box ... triclinic box = (-3.6042806 -3.4794928 -6.1869799) to (3.6042806 3.4794928 6.1869799) with tilt (2.2719256e-14 1.0330095e-13 4.0784959e-14) triclinic box = (-3.6042806 -3.4803622 -6.1869799) to (3.6042806 3.4803622 6.1869799) with tilt (2.2719256e-14 1.0330095e-13 4.0784959e-14) triclinic box = (-3.6042806 -3.4803622 -6.1885259) to (3.6042806 3.4803622 6.1885259) with tilt (2.2719256e-14 1.0330095e-13 4.0784959e-14) triclinic box = (-3.6042806 -3.4803622 -6.1885259) to (3.6042806 3.4803622 6.1885259) with tilt (2.2724933e-14 1.0330095e-13 4.0784959e-14) triclinic box = (-3.6042806 -3.4803622 -6.1885259) to (3.6042806 3.4803622 6.1885259) with tilt (2.2724933e-14 1.0332676e-13 4.0784959e-14) triclinic box = (-3.6042806 -3.4803622 -6.1885259) to (3.6042806 3.4803622 6.1885259) with tilt (2.2724933e-14 1.0332676e-13 4.079515e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29529347 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019219155 estimated relative force accuracy = 5.7877915e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.021139715 -3.5056217 -2390.1797 -3538.488 -1884.3977 4.4941661e-09 -4.1810335e-09 -5.409318e-09 -80.841557 -2358.9239 -3492.2161 -1859.7559 4.4353971e-09 -4.1263592e-09 -5.3385818e-09 Loop time of 7.41e-07 on 1 procs for 0 steps with 48 atoms 135.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.41e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21312 ave 21312 max 21312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21312 Ave neighs/atom = 444 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6051809863604891149 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6051809863604891149 3.6051809863604891149 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6051809863604891149 3.6051809863604891149 y final -3.4812316555108009375 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6051809863604891149 3.6051809863604891149 y final -3.4812316555108009375 3.4812316555108009375 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6051809863604891149 3.6051809863604891149 y final -3.4812316555108009375 3.4812316555108009375 z final -6.1900718715236262568 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6051809863604891149 3.6051809863604891149 y final -3.4812316555108009375 3.4812316555108009375 z final -6.1900718715236262568 6.1900718715236262568 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6051809863604891149 3.6051809863604891149 y final -3.4812316555108009375 3.4812316555108009375 z final -6.1900718715236262568 6.1900718715236262568 xy final 2.2730610145918667534e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6051809863604891149 3.6051809863604891149 y final -3.4812316555108009375 3.4812316555108009375 z final -6.1900718715236262568 6.1900718715236262568 xy final 2.2730610145918667534e-14 xz final 1.0335257594188597982e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6051809863604891149 3.6051809863604891149 y final -3.4812316555108009375 3.4812316555108009375 z final -6.1900718715236262568 6.1900718715236262568 xy final 2.2730610145918667534e-14 xz final 1.0335257594188597982e-13 yz final 4.0805341623470919592e-14 remap Changing box ... triclinic box = (-3.605181 -3.4803622 -6.1885259) to (3.605181 3.4803622 6.1885259) with tilt (2.2724933e-14 1.0332676e-13 4.079515e-14) triclinic box = (-3.605181 -3.4812317 -6.1885259) to (3.605181 3.4812317 6.1885259) with tilt (2.2724933e-14 1.0332676e-13 4.079515e-14) triclinic box = (-3.605181 -3.4812317 -6.1900719) to (3.605181 3.4812317 6.1900719) with tilt (2.2724933e-14 1.0332676e-13 4.079515e-14) triclinic box = (-3.605181 -3.4812317 -6.1900719) to (3.605181 3.4812317 6.1900719) with tilt (2.273061e-14 1.0332676e-13 4.079515e-14) triclinic box = (-3.605181 -3.4812317 -6.1900719) to (3.605181 3.4812317 6.1900719) with tilt (2.273061e-14 1.0335258e-13 4.079515e-14) triclinic box = (-3.605181 -3.4812317 -6.1900719) to (3.605181 3.4812317 6.1900719) with tilt (2.273061e-14 1.0335258e-13 4.0805342e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29528147 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0001923189 estimated relative force accuracy = 5.7916265e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.028191403 -3.5055995 -3248.8534 -4374.3315 -2853.2972 4.6098233e-09 -3.6392883e-09 -5.5202258e-09 -80.841045 -3206.369 -4317.1295 -2815.9854 4.5495419e-09 -3.5916983e-09 -5.4480393e-09 Loop time of 7.21e-07 on 1 procs for 0 steps with 48 atoms 277.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21248 ave 21248 max 21248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21248 Ave neighs/atom = 442.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6060813812122276545 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6060813812122276545 3.6060813812122276545 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6060813812122276545 3.6060813812122276545 y final -3.4821010939862033773 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6060813812122276545 3.6060813812122276545 y final -3.4821010939862033773 3.4821010939862033773 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6060813812122276545 3.6060813812122276545 y final -3.4821010939862033773 3.4821010939862033773 z final -6.1916178435195119434 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6060813812122276545 3.6060813812122276545 y final -3.4821010939862033773 3.4821010939862033773 z final -6.1916178435195119434 6.1916178435195119434 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6060813812122276545 3.6060813812122276545 y final -3.4821010939862033773 3.4821010939862033773 z final -6.1916178435195119434 6.1916178435195119434 xy final 2.2736287121479586566e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6060813812122276545 3.6060813812122276545 y final -3.4821010939862033773 3.4821010939862033773 z final -6.1916178435195119434 6.1916178435195119434 xy final 2.2736287121479586566e-14 xz final 1.0337838827353981319e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6060813812122276545 3.6060813812122276545 y final -3.4821010939862033773 3.4821010939862033773 z final -6.1916178435195119434 6.1916178435195119434 xy final 2.2736287121479586566e-14 xz final 1.0337838827353981319e-13 yz final 4.0815532767732527705e-14 remap Changing box ... triclinic box = (-3.6060814 -3.4812317 -6.1900719) to (3.6060814 3.4812317 6.1900719) with tilt (2.273061e-14 1.0335258e-13 4.0805342e-14) triclinic box = (-3.6060814 -3.4821011 -6.1900719) to (3.6060814 3.4821011 6.1900719) with tilt (2.273061e-14 1.0335258e-13 4.0805342e-14) triclinic box = (-3.6060814 -3.4821011 -6.1916178) to (3.6060814 3.4821011 6.1916178) with tilt (2.273061e-14 1.0335258e-13 4.0805342e-14) triclinic box = (-3.6060814 -3.4821011 -6.1916178) to (3.6060814 3.4821011 6.1916178) with tilt (2.2736287e-14 1.0335258e-13 4.0805342e-14) triclinic box = (-3.6060814 -3.4821011 -6.1916178) to (3.6060814 3.4821011 6.1916178) with tilt (2.2736287e-14 1.0337839e-13 4.0805342e-14) triclinic box = (-3.6060814 -3.4821011 -6.1916178) to (3.6060814 3.4821011 6.1916178) with tilt (2.2736287e-14 1.0337839e-13 4.0815533e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29526946 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019244632 estimated relative force accuracy = 5.7954639e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.035249998 -3.5055764 -4105.1495 -5209.2262 -3820.0661 4.9428117e-09 -3.4392953e-09 -5.3318111e-09 -80.840514 -4051.4676 -5141.1065 -3770.1121 4.8781758e-09 -3.3943206e-09 -5.2620885e-09 Loop time of 7.42e-07 on 1 procs for 0 steps with 48 atoms 134.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.42e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21248 ave 21248 max 21248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21248 Ave neighs/atom = 442.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6069817760639661941 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6069817760639661941 3.6069817760639661941 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6069817760639661941 3.6069817760639661941 y final -3.4829705324616062612 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6069817760639661941 3.6069817760639661941 y final -3.4829705324616062612 3.4829705324616062612 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6069817760639661941 3.6069817760639661941 y final -3.4829705324616062612 3.4829705324616062612 z final -6.19316381551539763 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6069817760639661941 3.6069817760639661941 y final -3.4829705324616062612 3.4829705324616062612 z final -6.19316381551539763 6.19316381551539763 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6069817760639661941 3.6069817760639661941 y final -3.4829705324616062612 3.4829705324616062612 z final -6.19316381551539763 6.19316381551539763 xy final 2.2741964097040508753e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6069817760639661941 3.6069817760639661941 y final -3.4829705324616062612 3.4829705324616062612 z final -6.19316381551539763 6.19316381551539763 xy final 2.2741964097040508753e-14 xz final 1.0340420060519363394e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6069817760639661941 3.6069817760639661941 y final -3.4829705324616062612 3.4829705324616062612 z final -6.19316381551539763 6.19316381551539763 xy final 2.2741964097040508753e-14 xz final 1.0340420060519363394e-13 yz final 4.0825723911994135818e-14 remap Changing box ... triclinic box = (-3.6069818 -3.4821011 -6.1916178) to (3.6069818 3.4821011 6.1916178) with tilt (2.2736287e-14 1.0337839e-13 4.0815533e-14) triclinic box = (-3.6069818 -3.4829705 -6.1916178) to (3.6069818 3.4829705 6.1916178) with tilt (2.2736287e-14 1.0337839e-13 4.0815533e-14) triclinic box = (-3.6069818 -3.4829705 -6.1931638) to (3.6069818 3.4829705 6.1931638) with tilt (2.2736287e-14 1.0337839e-13 4.0815533e-14) triclinic box = (-3.6069818 -3.4829705 -6.1931638) to (3.6069818 3.4829705 6.1931638) with tilt (2.2741964e-14 1.0337839e-13 4.0815533e-14) triclinic box = (-3.6069818 -3.4829705 -6.1931638) to (3.6069818 3.4829705 6.1931638) with tilt (2.2741964e-14 1.034042e-13 4.0815533e-14) triclinic box = (-3.6069818 -3.4829705 -6.1931638) to (3.6069818 3.4829705 6.1931638) with tilt (2.2741964e-14 1.034042e-13 4.0825724e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29525746 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019257383 estimated relative force accuracy = 5.7993038e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.04231783 -3.505536 -4951.8673 -6041.5645 -4782.347 5.2382324e-09 -3.5812676e-09 -5.2750824e-09 -80.839581 -4887.1131 -5962.5606 -4719.8096 5.1697334e-09 -3.5344363e-09 -5.2061016e-09 Loop time of 7.11e-07 on 1 procs for 0 steps with 48 atoms 281.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21216 ave 21216 max 21216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21216 Ave neighs/atom = 442 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6078821709157042896 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6078821709157042896 3.6078821709157042896 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6078821709157042896 3.6078821709157042896 y final -3.4838399709370078128 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6078821709157042896 3.6078821709157042896 y final -3.4838399709370078128 3.4838399709370078128 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6078821709157042896 3.6078821709157042896 y final -3.4838399709370078128 3.4838399709370078128 z final -6.1947097875112815402 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6078821709157042896 3.6078821709157042896 y final -3.4838399709370078128 3.4838399709370078128 z final -6.1947097875112815402 6.1947097875112815402 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6078821709157042896 3.6078821709157042896 y final -3.4838399709370078128 3.4838399709370078128 z final -6.1947097875112815402 6.1947097875112815402 xy final 2.274764107260142463e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6078821709157042896 3.6078821709157042896 y final -3.4838399709370078128 3.4838399709370078128 z final -6.1947097875112815402 6.1947097875112815402 xy final 2.274764107260142463e-14 xz final 1.0343001293684744207e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6078821709157042896 3.6078821709157042896 y final -3.4838399709370078128 3.4838399709370078128 z final -6.1947097875112815402 6.1947097875112815402 xy final 2.274764107260142463e-14 xz final 1.0343001293684744207e-13 yz final 4.083591505625573762e-14 remap Changing box ... triclinic box = (-3.6078822 -3.4829705 -6.1931638) to (3.6078822 3.4829705 6.1931638) with tilt (2.2741964e-14 1.034042e-13 4.0825724e-14) triclinic box = (-3.6078822 -3.48384 -6.1931638) to (3.6078822 3.48384 6.1931638) with tilt (2.2741964e-14 1.034042e-13 4.0825724e-14) triclinic box = (-3.6078822 -3.48384 -6.1947098) to (3.6078822 3.48384 6.1947098) with tilt (2.2741964e-14 1.034042e-13 4.0825724e-14) triclinic box = (-3.6078822 -3.48384 -6.1947098) to (3.6078822 3.48384 6.1947098) with tilt (2.2747641e-14 1.034042e-13 4.0825724e-14) triclinic box = (-3.6078822 -3.48384 -6.1947098) to (3.6078822 3.48384 6.1947098) with tilt (2.2747641e-14 1.0343001e-13 4.0825724e-14) triclinic box = (-3.6078822 -3.48384 -6.1947098) to (3.6078822 3.48384 6.1947098) with tilt (2.2747641e-14 1.0343001e-13 4.0835915e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29524546 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019270142 estimated relative force accuracy = 5.8031462e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.049397525 -3.5055004 -5802.9118 -6871.4217 -5742.9607 5.4658503e-09 -2.7878682e-09 -5.2394815e-09 -80.83876 -5727.0287 -6781.5659 -5667.8615 5.3943748e-09 -2.751412e-09 -5.1709662e-09 Loop time of 7.92e-07 on 1 procs for 0 steps with 48 atoms 126.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.92e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21216 ave 21216 max 21216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21216 Ave neighs/atom = 442 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6087825657674428292 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6087825657674428292 3.6087825657674428292 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6087825657674428292 3.6087825657674428292 y final -3.4847094094124102526 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6087825657674428292 3.6087825657674428292 y final -3.4847094094124102526 3.4847094094124102526 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6087825657674428292 3.6087825657674428292 y final -3.4847094094124102526 3.4847094094124102526 z final -6.1962557595071672267 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6087825657674428292 3.6087825657674428292 y final -3.4847094094124102526 3.4847094094124102526 z final -6.1962557595071672267 6.1962557595071672267 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6087825657674428292 3.6087825657674428292 y final -3.4847094094124102526 3.4847094094124102526 z final -6.1962557595071672267 6.1962557595071672267 xy final 2.2753318048162343661e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6087825657674428292 3.6087825657674428292 y final -3.4847094094124102526 3.4847094094124102526 z final -6.1962557595071672267 6.1962557595071672267 xy final 2.2753318048162343661e-14 xz final 1.0345582526850126282e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6087825657674428292 3.6087825657674428292 y final -3.4847094094124102526 3.4847094094124102526 z final -6.1962557595071672267 6.1962557595071672267 xy final 2.2753318048162343661e-14 xz final 1.0345582526850126282e-13 yz final 4.0846106200517345733e-14 remap Changing box ... triclinic box = (-3.6087826 -3.48384 -6.1947098) to (3.6087826 3.48384 6.1947098) with tilt (2.2747641e-14 1.0343001e-13 4.0835915e-14) triclinic box = (-3.6087826 -3.4847094 -6.1947098) to (3.6087826 3.4847094 6.1947098) with tilt (2.2747641e-14 1.0343001e-13 4.0835915e-14) triclinic box = (-3.6087826 -3.4847094 -6.1962558) to (3.6087826 3.4847094 6.1962558) with tilt (2.2747641e-14 1.0343001e-13 4.0835915e-14) triclinic box = (-3.6087826 -3.4847094 -6.1962558) to (3.6087826 3.4847094 6.1962558) with tilt (2.2753318e-14 1.0343001e-13 4.0835915e-14) triclinic box = (-3.6087826 -3.4847094 -6.1962558) to (3.6087826 3.4847094 6.1962558) with tilt (2.2753318e-14 1.0345583e-13 4.0835915e-14) triclinic box = (-3.6087826 -3.4847094 -6.1962558) to (3.6087826 3.4847094 6.1962558) with tilt (2.2753318e-14 1.0345583e-13 4.0846106e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29523345 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0001928291 estimated relative force accuracy = 5.806991e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.056489268 -3.5054573 -6651.4701 -7698.9695 -6697.1691 5.7161434e-09 -2.411431e-09 -5.0639277e-09 -80.837765 -6564.4906 -7598.2921 -6609.592 5.641395e-09 -2.3798974e-09 -4.9977081e-09 Loop time of 7.81e-07 on 1 procs for 0 steps with 48 atoms 128.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.81e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21216 ave 21216 max 21216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21216 Ave neighs/atom = 442 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6096829606191818129 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6096829606191818129 3.6096829606191818129 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6096829606191818129 3.6096829606191818129 y final -3.4855788478878131365 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6096829606191818129 3.6096829606191818129 y final -3.4855788478878131365 3.4855788478878131365 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6096829606191818129 3.6096829606191818129 y final -3.4855788478878131365 3.4855788478878131365 z final -6.1978017315030529133 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6096829606191818129 3.6096829606191818129 y final -3.4855788478878131365 3.4855788478878131365 z final -6.1978017315030529133 6.1978017315030529133 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6096829606191818129 3.6096829606191818129 y final -3.4855788478878131365 3.4855788478878131365 z final -6.1978017315030529133 6.1978017315030529133 xy final 2.2758995023723265849e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6096829606191818129 3.6096829606191818129 y final -3.4855788478878131365 3.4855788478878131365 z final -6.1978017315030529133 6.1978017315030529133 xy final 2.2758995023723265849e-14 xz final 1.0348163760015509619e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6096829606191818129 3.6096829606191818129 y final -3.4855788478878131365 3.4855788478878131365 z final -6.1978017315030529133 6.1978017315030529133 xy final 2.2758995023723265849e-14 xz final 1.0348163760015509619e-13 yz final 4.0856297344778960156e-14 remap Changing box ... triclinic box = (-3.609683 -3.4847094 -6.1962558) to (3.609683 3.4847094 6.1962558) with tilt (2.2753318e-14 1.0345583e-13 4.0846106e-14) triclinic box = (-3.609683 -3.4855788 -6.1962558) to (3.609683 3.4855788 6.1962558) with tilt (2.2753318e-14 1.0345583e-13 4.0846106e-14) triclinic box = (-3.609683 -3.4855788 -6.1978017) to (3.609683 3.4855788 6.1978017) with tilt (2.2753318e-14 1.0345583e-13 4.0846106e-14) triclinic box = (-3.609683 -3.4855788 -6.1978017) to (3.609683 3.4855788 6.1978017) with tilt (2.2758995e-14 1.0345583e-13 4.0846106e-14) triclinic box = (-3.609683 -3.4855788 -6.1978017) to (3.609683 3.4855788 6.1978017) with tilt (2.2758995e-14 1.0348164e-13 4.0846106e-14) triclinic box = (-3.609683 -3.4855788 -6.1978017) to (3.609683 3.4855788 6.1978017) with tilt (2.2758995e-14 1.0348164e-13 4.0856297e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29522145 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019295685 estimated relative force accuracy = 5.8108383e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.063590037 -3.5054125 -7497.7526 -8524.2638 -7651.9195 5.930322e-09 -1.8575041e-09 -4.8897307e-09 -80.836732 -7399.7065 -8412.7943 -7551.8574 5.8527728e-09 -1.833214e-09 -4.825789e-09 Loop time of 7.21e-07 on 1 procs for 0 steps with 48 atoms 138.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21184 ave 21184 max 21184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21184 Ave neighs/atom = 441.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6105833554709194644 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6105833554709194644 3.6105833554709194644 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6105833554709194644 3.6105833554709194644 y final -3.4864482863632146881 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6105833554709194644 3.6105833554709194644 y final -3.4864482863632146881 3.4864482863632146881 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6105833554709194644 3.6105833554709194644 y final -3.4864482863632146881 3.4864482863632146881 z final -6.1993477034989368235 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6105833554709194644 3.6105833554709194644 y final -3.4864482863632146881 3.4864482863632146881 z final -6.1993477034989368235 6.1993477034989368235 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6105833554709194644 3.6105833554709194644 y final -3.4864482863632146881 3.4864482863632146881 z final -6.1993477034989368235 6.1993477034989368235 xy final 2.2764671999284181725e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6105833554709194644 3.6105833554709194644 y final -3.4864482863632146881 3.4864482863632146881 z final -6.1993477034989368235 6.1993477034989368235 xy final 2.2764671999284181725e-14 xz final 1.035074499318088917e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6105833554709194644 3.6105833554709194644 y final -3.4864482863632146881 3.4864482863632146881 z final -6.1993477034989368235 6.1993477034989368235 xy final 2.2764671999284181725e-14 xz final 1.035074499318088917e-13 yz final 4.0866488489040561958e-14 remap Changing box ... triclinic box = (-3.6105834 -3.4855788 -6.1978017) to (3.6105834 3.4855788 6.1978017) with tilt (2.2758995e-14 1.0348164e-13 4.0856297e-14) triclinic box = (-3.6105834 -3.4864483 -6.1978017) to (3.6105834 3.4864483 6.1978017) with tilt (2.2758995e-14 1.0348164e-13 4.0856297e-14) triclinic box = (-3.6105834 -3.4864483 -6.1993477) to (3.6105834 3.4864483 6.1993477) with tilt (2.2758995e-14 1.0348164e-13 4.0856297e-14) triclinic box = (-3.6105834 -3.4864483 -6.1993477) to (3.6105834 3.4864483 6.1993477) with tilt (2.2764672e-14 1.0348164e-13 4.0856297e-14) triclinic box = (-3.6105834 -3.4864483 -6.1993477) to (3.6105834 3.4864483 6.1993477) with tilt (2.2764672e-14 1.0350745e-13 4.0856297e-14) triclinic box = (-3.6105834 -3.4864483 -6.1993477) to (3.6105834 3.4864483 6.1993477) with tilt (2.2764672e-14 1.0350745e-13 4.0866488e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29520945 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019308469 estimated relative force accuracy = 5.814688e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.070694145 -3.5053499 -8340.6609 -9345.6858 -8597.1778 6.0120151e-09 -1.3514008e-09 -4.8025928e-09 -80.835289 -8231.5923 -9223.4748 -8484.7548 5.9333976e-09 -1.3337289e-09 -4.7397906e-09 Loop time of 7.01e-07 on 1 procs for 0 steps with 48 atoms 142.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21184 ave 21184 max 21184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21184 Ave neighs/atom = 441.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.611483750322658004 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.611483750322658004 3.611483750322658004 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.611483750322658004 3.611483750322658004 y final -3.4873177248386175719 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.611483750322658004 3.611483750322658004 y final -3.4873177248386175719 3.4873177248386175719 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.611483750322658004 3.611483750322658004 y final -3.4873177248386175719 3.4873177248386175719 z final -6.2008936754948225101 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.611483750322658004 3.611483750322658004 y final -3.4873177248386175719 3.4873177248386175719 z final -6.2008936754948225101 6.2008936754948225101 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.611483750322658004 3.611483750322658004 y final -3.4873177248386175719 3.4873177248386175719 z final -6.2008936754948225101 6.2008936754948225101 xy final 2.2770348974845100757e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.611483750322658004 3.611483750322658004 y final -3.4873177248386175719 3.4873177248386175719 z final -6.2008936754948225101 6.2008936754948225101 xy final 2.2770348974845100757e-14 xz final 1.0353326226346272507e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.611483750322658004 3.611483750322658004 y final -3.4873177248386175719 3.4873177248386175719 z final -6.2008936754948225101 6.2008936754948225101 xy final 2.2770348974845100757e-14 xz final 1.0353326226346272507e-13 yz final 4.0876679633302170071e-14 remap Changing box ... triclinic box = (-3.6114838 -3.4864483 -6.1993477) to (3.6114838 3.4864483 6.1993477) with tilt (2.2764672e-14 1.0350745e-13 4.0866488e-14) triclinic box = (-3.6114838 -3.4873177 -6.1993477) to (3.6114838 3.4873177 6.1993477) with tilt (2.2764672e-14 1.0350745e-13 4.0866488e-14) triclinic box = (-3.6114838 -3.4873177 -6.2008937) to (3.6114838 3.4873177 6.2008937) with tilt (2.2764672e-14 1.0350745e-13 4.0866488e-14) triclinic box = (-3.6114838 -3.4873177 -6.2008937) to (3.6114838 3.4873177 6.2008937) with tilt (2.2770349e-14 1.0350745e-13 4.0866488e-14) triclinic box = (-3.6114838 -3.4873177 -6.2008937) to (3.6114838 3.4873177 6.2008937) with tilt (2.2770349e-14 1.0353326e-13 4.0866488e-14) triclinic box = (-3.6114838 -3.4873177 -6.2008937) to (3.6114838 3.4873177 6.2008937) with tilt (2.2770349e-14 1.0353326e-13 4.087668e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29519745 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019321261 estimated relative force accuracy = 5.8185402e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.077815846 -3.5052935 -9182.1226 -10166.137 -9545.8597 6.3215415e-09 -8.6344639e-10 -4.8192007e-09 -80.833989 -9062.0504 -10033.197 -9421.031 6.2388764e-09 -8.5215533e-10 -4.7561813e-09 Loop time of 7.62e-07 on 1 procs for 0 steps with 48 atoms 131.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.62e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21184 ave 21184 max 21184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21184 Ave neighs/atom = 441.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6123841451743960995 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6123841451743960995 3.6123841451743960995 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6123841451743960995 3.6123841451743960995 y final -3.4881871633140191236 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6123841451743960995 3.6123841451743960995 y final -3.4881871633140191236 3.4881871633140191236 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6123841451743960995 3.6123841451743960995 y final -3.4881871633140191236 3.4881871633140191236 z final -6.2024396474907064203 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6123841451743960995 3.6123841451743960995 y final -3.4881871633140191236 3.4881871633140191236 z final -6.2024396474907064203 6.2024396474907064203 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6123841451743960995 3.6123841451743960995 y final -3.4881871633140191236 3.4881871633140191236 z final -6.2024396474907064203 6.2024396474907064203 xy final 2.2776025950406016633e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6123841451743960995 3.6123841451743960995 y final -3.4881871633140191236 3.4881871633140191236 z final -6.2024396474907064203 6.2024396474907064203 xy final 2.2776025950406016633e-14 xz final 1.0355907459511652058e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6123841451743960995 3.6123841451743960995 y final -3.4881871633140191236 3.4881871633140191236 z final -6.2024396474907064203 6.2024396474907064203 xy final 2.2776025950406016633e-14 xz final 1.0355907459511652058e-13 yz final 4.0886870777563771873e-14 remap Changing box ... triclinic box = (-3.6123841 -3.4873177 -6.2008937) to (3.6123841 3.4873177 6.2008937) with tilt (2.2770349e-14 1.0353326e-13 4.087668e-14) triclinic box = (-3.6123841 -3.4881872 -6.2008937) to (3.6123841 3.4881872 6.2008937) with tilt (2.2770349e-14 1.0353326e-13 4.087668e-14) triclinic box = (-3.6123841 -3.4881872 -6.2024396) to (3.6123841 3.4881872 6.2024396) with tilt (2.2770349e-14 1.0353326e-13 4.087668e-14) triclinic box = (-3.6123841 -3.4881872 -6.2024396) to (3.6123841 3.4881872 6.2024396) with tilt (2.2776026e-14 1.0353326e-13 4.087668e-14) triclinic box = (-3.6123841 -3.4881872 -6.2024396) to (3.6123841 3.4881872 6.2024396) with tilt (2.2776026e-14 1.0355907e-13 4.087668e-14) triclinic box = (-3.6123841 -3.4881872 -6.2024396) to (3.6123841 3.4881872 6.2024396) with tilt (2.2776026e-14 1.0355907e-13 4.0886871e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29518545 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019334061 estimated relative force accuracy = 5.8223949e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.084947282 -3.5052337 -10021.146 -10984.466 -10491.864 6.6255726e-09 -4.3101352e-10 -4.7786922e-09 -80.832609 -9890.1022 -10840.825 -10354.665 6.5389318e-09 -4.2537728e-10 -4.7162025e-09 Loop time of 7.91e-07 on 1 procs for 0 steps with 48 atoms 252.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.91e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21088 ave 21088 max 21088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21088 Ave neighs/atom = 439.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6132845400261346391 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6132845400261346391 3.6132845400261346391 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6132845400261346391 3.6132845400261346391 y final -3.4890566017894220074 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6132845400261346391 3.6132845400261346391 y final -3.4890566017894220074 3.4890566017894220074 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6132845400261346391 3.6132845400261346391 y final -3.4890566017894220074 3.4890566017894220074 z final -6.2039856194865921069 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6132845400261346391 3.6132845400261346391 y final -3.4890566017894220074 3.4890566017894220074 z final -6.2039856194865921069 6.2039856194865921069 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6132845400261346391 3.6132845400261346391 y final -3.4890566017894220074 3.4890566017894220074 z final -6.2039856194865921069 6.2039856194865921069 xy final 2.2781702925966938821e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6132845400261346391 3.6132845400261346391 y final -3.4890566017894220074 3.4890566017894220074 z final -6.2039856194865921069 6.2039856194865921069 xy final 2.2781702925966938821e-14 xz final 1.0358488692677035395e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6132845400261346391 3.6132845400261346391 y final -3.4890566017894220074 3.4890566017894220074 z final -6.2039856194865921069 6.2039856194865921069 xy final 2.2781702925966938821e-14 xz final 1.0358488692677035395e-13 yz final 4.0897061921825379986e-14 remap Changing box ... triclinic box = (-3.6132845 -3.4881872 -6.2024396) to (3.6132845 3.4881872 6.2024396) with tilt (2.2776026e-14 1.0355907e-13 4.0886871e-14) triclinic box = (-3.6132845 -3.4890566 -6.2024396) to (3.6132845 3.4890566 6.2024396) with tilt (2.2776026e-14 1.0355907e-13 4.0886871e-14) triclinic box = (-3.6132845 -3.4890566 -6.2039856) to (3.6132845 3.4890566 6.2039856) with tilt (2.2776026e-14 1.0355907e-13 4.0886871e-14) triclinic box = (-3.6132845 -3.4890566 -6.2039856) to (3.6132845 3.4890566 6.2039856) with tilt (2.2781703e-14 1.0355907e-13 4.0886871e-14) triclinic box = (-3.6132845 -3.4890566 -6.2039856) to (3.6132845 3.4890566 6.2039856) with tilt (2.2781703e-14 1.0358489e-13 4.0886871e-14) triclinic box = (-3.6132845 -3.4890566 -6.2039856) to (3.6132845 3.4890566 6.2039856) with tilt (2.2781703e-14 1.0358489e-13 4.0897062e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29517345 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019346869 estimated relative force accuracy = 5.826252e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.092089114 -3.5051666 -10857.583 -11800.17 -11434.735 6.9742705e-09 -8.8950551e-11 -4.952472e-09 -80.831062 -10715.601 -11645.862 -11285.206 6.8830698e-09 -8.7787368e-11 -4.8877098e-09 Loop time of 8.12e-07 on 1 procs for 0 steps with 48 atoms 246.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.12e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21056 ave 21056 max 21056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21056 Ave neighs/atom = 438.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6141849348778736228 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6141849348778736228 3.6141849348778736228 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6141849348778736228 3.6141849348778736228 y final -3.4899260402648244472 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6141849348778736228 3.6141849348778736228 y final -3.4899260402648244472 3.4899260402648244472 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6141849348778736228 3.6141849348778736228 y final -3.4899260402648244472 3.4899260402648244472 z final -6.2055315914824777934 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6141849348778736228 3.6141849348778736228 y final -3.4899260402648244472 3.4899260402648244472 z final -6.2055315914824777934 6.2055315914824777934 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6141849348778736228 3.6141849348778736228 y final -3.4899260402648244472 3.4899260402648244472 z final -6.2055315914824777934 6.2055315914824777934 xy final 2.2787379901527857852e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6141849348778736228 3.6141849348778736228 y final -3.4899260402648244472 3.4899260402648244472 z final -6.2055315914824777934 6.2055315914824777934 xy final 2.2787379901527857852e-14 xz final 1.0361069925842417471e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6141849348778736228 3.6141849348778736228 y final -3.4899260402648244472 3.4899260402648244472 z final -6.2055315914824777934 6.2055315914824777934 xy final 2.2787379901527857852e-14 xz final 1.0361069925842417471e-13 yz final 4.0907253066086988099e-14 remap Changing box ... triclinic box = (-3.6141849 -3.4890566 -6.2039856) to (3.6141849 3.4890566 6.2039856) with tilt (2.2781703e-14 1.0358489e-13 4.0897062e-14) triclinic box = (-3.6141849 -3.489926 -6.2039856) to (3.6141849 3.489926 6.2039856) with tilt (2.2781703e-14 1.0358489e-13 4.0897062e-14) triclinic box = (-3.6141849 -3.489926 -6.2055316) to (3.6141849 3.489926 6.2055316) with tilt (2.2781703e-14 1.0358489e-13 4.0897062e-14) triclinic box = (-3.6141849 -3.489926 -6.2055316) to (3.6141849 3.489926 6.2055316) with tilt (2.278738e-14 1.0358489e-13 4.0897062e-14) triclinic box = (-3.6141849 -3.489926 -6.2055316) to (3.6141849 3.489926 6.2055316) with tilt (2.278738e-14 1.036107e-13 4.0897062e-14) triclinic box = (-3.6141849 -3.489926 -6.2055316) to (3.6141849 3.489926 6.2055316) with tilt (2.278738e-14 1.036107e-13 4.0907253e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29516145 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019359685 estimated relative force accuracy = 5.8301116e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.099241532 -3.5050947 -11691.696 -12613.61 -12374.75 7.2793421e-09 4.8998252e-10 -5.0236368e-09 -80.829404 -11538.807 -12448.665 -12212.929 7.184152e-09 4.8357515e-10 -4.957944e-09 Loop time of 8.91e-07 on 1 procs for 0 steps with 48 atoms 224.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.91e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21056 ave 21056 max 21056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21056 Ave neighs/atom = 438.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6150853297296112743 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6150853297296112743 3.6150853297296112743 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6150853297296112743 3.6150853297296112743 y final -3.4907954787402264429 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6150853297296112743 3.6150853297296112743 y final -3.4907954787402264429 3.4907954787402264429 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6150853297296112743 3.6150853297296112743 y final -3.4907954787402264429 3.4907954787402264429 z final -6.2070775634783617036 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6150853297296112743 3.6150853297296112743 y final -3.4907954787402264429 3.4907954787402264429 z final -6.2070775634783617036 6.2070775634783617036 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6150853297296112743 3.6150853297296112743 y final -3.4907954787402264429 3.4907954787402264429 z final -6.2070775634783617036 6.2070775634783617036 xy final 2.2793056877088773729e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6150853297296112743 3.6150853297296112743 y final -3.4907954787402264429 3.4907954787402264429 z final -6.2070775634783617036 6.2070775634783617036 xy final 2.2793056877088773729e-14 xz final 1.0363651159007798283e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6150853297296112743 3.6150853297296112743 y final -3.4907954787402264429 3.4907954787402264429 z final -6.2070775634783617036 6.2070775634783617036 xy final 2.2793056877088773729e-14 xz final 1.0363651159007798283e-13 yz final 4.0917444210348589901e-14 remap Changing box ... triclinic box = (-3.6150853 -3.489926 -6.2055316) to (3.6150853 3.489926 6.2055316) with tilt (2.278738e-14 1.036107e-13 4.0907253e-14) triclinic box = (-3.6150853 -3.4907955 -6.2055316) to (3.6150853 3.4907955 6.2055316) with tilt (2.278738e-14 1.036107e-13 4.0907253e-14) triclinic box = (-3.6150853 -3.4907955 -6.2070776) to (3.6150853 3.4907955 6.2070776) with tilt (2.278738e-14 1.036107e-13 4.0907253e-14) triclinic box = (-3.6150853 -3.4907955 -6.2070776) to (3.6150853 3.4907955 6.2070776) with tilt (2.2793057e-14 1.036107e-13 4.0907253e-14) triclinic box = (-3.6150853 -3.4907955 -6.2070776) to (3.6150853 3.4907955 6.2070776) with tilt (2.2793057e-14 1.0363651e-13 4.0907253e-14) triclinic box = (-3.6150853 -3.4907955 -6.2070776) to (3.6150853 3.4907955 6.2070776) with tilt (2.2793057e-14 1.0363651e-13 4.0917444e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29514945 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019372509 estimated relative force accuracy = 5.8339737e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.10640393 -3.5050122 -12520.405 -13424.899 -13311.079 7.6082789e-09 1.0114498e-09 -5.4556387e-09 -80.827503 -12356.679 -13249.346 -13137.014 7.5087875e-09 9.9822331e-10 -5.3842968e-09 Loop time of 8.72e-07 on 1 procs for 0 steps with 48 atoms 229.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.72e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21056 ave 21056 max 21056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21056 Ave neighs/atom = 438.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6159857245813498139 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6159857245813498139 3.6159857245813498139 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6159857245813498139 3.6159857245813498139 y final -3.4916649172156288827 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6159857245813498139 3.6159857245813498139 y final -3.4916649172156288827 3.4916649172156288827 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6159857245813498139 3.6159857245813498139 y final -3.4916649172156288827 3.4916649172156288827 z final -6.2086235354742473902 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6159857245813498139 3.6159857245813498139 y final -3.4916649172156288827 3.4916649172156288827 z final -6.2086235354742473902 6.2086235354742473902 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6159857245813498139 3.6159857245813498139 y final -3.4916649172156288827 3.4916649172156288827 z final -6.2086235354742473902 6.2086235354742473902 xy final 2.2798733852649695916e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6159857245813498139 3.6159857245813498139 y final -3.4916649172156288827 3.4916649172156288827 z final -6.2086235354742473902 6.2086235354742473902 xy final 2.2798733852649695916e-14 xz final 1.0366232392173180358e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6159857245813498139 3.6159857245813498139 y final -3.4916649172156288827 3.4916649172156288827 z final -6.2086235354742473902 6.2086235354742473902 xy final 2.2798733852649695916e-14 xz final 1.0366232392173180358e-13 yz final 4.0927635354610198014e-14 remap Changing box ... triclinic box = (-3.6159857 -3.4907955 -6.2070776) to (3.6159857 3.4907955 6.2070776) with tilt (2.2793057e-14 1.0363651e-13 4.0917444e-14) triclinic box = (-3.6159857 -3.4916649 -6.2070776) to (3.6159857 3.4916649 6.2070776) with tilt (2.2793057e-14 1.0363651e-13 4.0917444e-14) triclinic box = (-3.6159857 -3.4916649 -6.2086235) to (3.6159857 3.4916649 6.2086235) with tilt (2.2793057e-14 1.0363651e-13 4.0917444e-14) triclinic box = (-3.6159857 -3.4916649 -6.2086235) to (3.6159857 3.4916649 6.2086235) with tilt (2.2798734e-14 1.0363651e-13 4.0917444e-14) triclinic box = (-3.6159857 -3.4916649 -6.2086235) to (3.6159857 3.4916649 6.2086235) with tilt (2.2798734e-14 1.0366232e-13 4.0917444e-14) triclinic box = (-3.6159857 -3.4916649 -6.2086235) to (3.6159857 3.4916649 6.2086235) with tilt (2.2798734e-14 1.0366232e-13 4.0927635e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29513745 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019385342 estimated relative force accuracy = 5.8378382e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.11357635 -3.5049294 -13349.711 -14233.613 -14245.228 7.8998447e-09 2.1325212e-09 -5.6952301e-09 -80.825594 -13175.14 -14047.484 -14058.947 7.7965405e-09 2.1046348e-09 -5.6207551e-09 Loop time of 6.62e-07 on 1 procs for 0 steps with 48 atoms 151.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.62e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21024 ave 21024 max 21024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21024 Ave neighs/atom = 438 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6168861194330887976 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6168861194330887976 3.6168861194330887976 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6168861194330887976 3.6168861194330887976 y final -3.4925343556910313225 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6168861194330887976 3.6168861194330887976 y final -3.4925343556910313225 3.4925343556910313225 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6168861194330887976 3.6168861194330887976 y final -3.4925343556910313225 3.4925343556910313225 z final -6.2101695074701330768 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6168861194330887976 3.6168861194330887976 y final -3.4925343556910313225 3.4925343556910313225 z final -6.2101695074701330768 6.2101695074701330768 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6168861194330887976 3.6168861194330887976 y final -3.4925343556910313225 3.4925343556910313225 z final -6.2101695074701330768 6.2101695074701330768 xy final 2.2804410828210614948e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6168861194330887976 3.6168861194330887976 y final -3.4925343556910313225 3.4925343556910313225 z final -6.2101695074701330768 6.2101695074701330768 xy final 2.2804410828210614948e-14 xz final 1.0368813625338563696e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6168861194330887976 3.6168861194330887976 y final -3.4925343556910313225 3.4925343556910313225 z final -6.2101695074701330768 6.2101695074701330768 xy final 2.2804410828210614948e-14 xz final 1.0368813625338563696e-13 yz final 4.0937826498871806127e-14 remap Changing box ... triclinic box = (-3.6168861 -3.4916649 -6.2086235) to (3.6168861 3.4916649 6.2086235) with tilt (2.2798734e-14 1.0366232e-13 4.0927635e-14) triclinic box = (-3.6168861 -3.4925344 -6.2086235) to (3.6168861 3.4925344 6.2086235) with tilt (2.2798734e-14 1.0366232e-13 4.0927635e-14) triclinic box = (-3.6168861 -3.4925344 -6.2101695) to (3.6168861 3.4925344 6.2101695) with tilt (2.2798734e-14 1.0366232e-13 4.0927635e-14) triclinic box = (-3.6168861 -3.4925344 -6.2101695) to (3.6168861 3.4925344 6.2101695) with tilt (2.2804411e-14 1.0366232e-13 4.0927635e-14) triclinic box = (-3.6168861 -3.4925344 -6.2101695) to (3.6168861 3.4925344 6.2101695) with tilt (2.2804411e-14 1.0368814e-13 4.0927635e-14) triclinic box = (-3.6168861 -3.4925344 -6.2101695) to (3.6168861 3.4925344 6.2101695) with tilt (2.2804411e-14 1.0368814e-13 4.0937826e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29512546 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019398183 estimated relative force accuracy = 5.8417052e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.12076122 -3.5048394 -14175.276 -15039.738 -15176.355 8.1296547e-09 2.4511413e-09 -5.9234327e-09 -80.823518 -13989.909 -14843.067 -14977.898 8.0233454e-09 2.4190883e-09 -5.8459736e-09 Loop time of 7.01e-07 on 1 procs for 0 steps with 48 atoms 285.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21024 ave 21024 max 21024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21024 Ave neighs/atom = 438 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.617786514284826449 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.617786514284826449 3.617786514284826449 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.617786514284826449 3.617786514284826449 y final -3.4934037941664333182 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.617786514284826449 3.617786514284826449 y final -3.4934037941664333182 3.4934037941664333182 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.617786514284826449 3.617786514284826449 y final -3.4934037941664333182 3.4934037941664333182 z final -6.211715479466016987 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.617786514284826449 3.617786514284826449 y final -3.4934037941664333182 3.4934037941664333182 z final -6.211715479466016987 6.211715479466016987 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.617786514284826449 3.617786514284826449 y final -3.4934037941664333182 3.4934037941664333182 z final -6.211715479466016987 6.211715479466016987 xy final 2.2810087803771530824e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.617786514284826449 3.617786514284826449 y final -3.4934037941664333182 3.4934037941664333182 z final -6.211715479466016987 6.211715479466016987 xy final 2.2810087803771530824e-14 xz final 1.0371394858503943246e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.617786514284826449 3.617786514284826449 y final -3.4934037941664333182 3.4934037941664333182 z final -6.211715479466016987 6.211715479466016987 xy final 2.2810087803771530824e-14 xz final 1.0371394858503943246e-13 yz final 4.0948017643133407929e-14 remap Changing box ... triclinic box = (-3.6177865 -3.4925344 -6.2101695) to (3.6177865 3.4925344 6.2101695) with tilt (2.2804411e-14 1.0368814e-13 4.0937826e-14) triclinic box = (-3.6177865 -3.4934038 -6.2101695) to (3.6177865 3.4934038 6.2101695) with tilt (2.2804411e-14 1.0368814e-13 4.0937826e-14) triclinic box = (-3.6177865 -3.4934038 -6.2117155) to (3.6177865 3.4934038 6.2117155) with tilt (2.2804411e-14 1.0368814e-13 4.0937826e-14) triclinic box = (-3.6177865 -3.4934038 -6.2117155) to (3.6177865 3.4934038 6.2117155) with tilt (2.2810088e-14 1.0368814e-13 4.0937826e-14) triclinic box = (-3.6177865 -3.4934038 -6.2117155) to (3.6177865 3.4934038 6.2117155) with tilt (2.2810088e-14 1.0371395e-13 4.0937826e-14) triclinic box = (-3.6177865 -3.4934038 -6.2117155) to (3.6177865 3.4934038 6.2117155) with tilt (2.2810088e-14 1.0371395e-13 4.0948018e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29511346 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019411032 estimated relative force accuracy = 5.8455746e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.12795379 -3.5047417 -14999.135 -15840.843 -16104.273 8.4456143e-09 3.2236118e-09 -6.1752995e-09 -80.821263 -14802.996 -15633.697 -15893.682 8.3351733e-09 3.1814575e-09 -6.0945468e-09 Loop time of 7.12e-07 on 1 procs for 0 steps with 48 atoms 140.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.12e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21024 ave 21024 max 21024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21024 Ave neighs/atom = 438 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6186869091365654327 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6186869091365654327 3.6186869091365654327 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6186869091365654327 3.6186869091365654327 y final -3.494273232641835758 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6186869091365654327 3.6186869091365654327 y final -3.494273232641835758 3.494273232641835758 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6186869091365654327 3.6186869091365654327 y final -3.494273232641835758 3.494273232641835758 z final -6.2132614514619026735 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6186869091365654327 3.6186869091365654327 y final -3.494273232641835758 3.494273232641835758 z final -6.2132614514619026735 6.2132614514619026735 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6186869091365654327 3.6186869091365654327 y final -3.494273232641835758 3.494273232641835758 z final -6.2132614514619026735 6.2132614514619026735 xy final 2.2815764779332453012e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6186869091365654327 3.6186869091365654327 y final -3.494273232641835758 3.494273232641835758 z final -6.2132614514619026735 6.2132614514619026735 xy final 2.2815764779332453012e-14 xz final 1.0373976091669326584e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6186869091365654327 3.6186869091365654327 y final -3.494273232641835758 3.494273232641835758 z final -6.2132614514619026735 6.2132614514619026735 xy final 2.2815764779332453012e-14 xz final 1.0373976091669326584e-13 yz final 4.0958208787395016042e-14 remap Changing box ... triclinic box = (-3.6186869 -3.4934038 -6.2117155) to (3.6186869 3.4934038 6.2117155) with tilt (2.2810088e-14 1.0371395e-13 4.0948018e-14) triclinic box = (-3.6186869 -3.4942732 -6.2117155) to (3.6186869 3.4942732 6.2117155) with tilt (2.2810088e-14 1.0371395e-13 4.0948018e-14) triclinic box = (-3.6186869 -3.4942732 -6.2132615) to (3.6186869 3.4942732 6.2132615) with tilt (2.2810088e-14 1.0371395e-13 4.0948018e-14) triclinic box = (-3.6186869 -3.4942732 -6.2132615) to (3.6186869 3.4942732 6.2132615) with tilt (2.2815765e-14 1.0371395e-13 4.0948018e-14) triclinic box = (-3.6186869 -3.4942732 -6.2132615) to (3.6186869 3.4942732 6.2132615) with tilt (2.2815765e-14 1.0373976e-13 4.0948018e-14) triclinic box = (-3.6186869 -3.4942732 -6.2132615) to (3.6186869 3.4942732 6.2132615) with tilt (2.2815765e-14 1.0373976e-13 4.0958209e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29510146 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019423889 estimated relative force accuracy = 5.8494465e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.13515732 -3.5046439 -15821.394 -16642.759 -17029.807 8.610702e-09 3.6855266e-09 -6.4887753e-09 -80.819008 -15614.502 -16425.127 -16807.112 8.4981022e-09 3.6373319e-09 -6.4039234e-09 Loop time of 1.022e-06 on 1 procs for 0 steps with 48 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 | | 1.022e-06 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21024 ave 21024 max 21024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21024 Ave neighs/atom = 438 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6195873039883030842 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6195873039883030842 3.6195873039883030842 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6195873039883030842 3.6195873039883030842 y final -3.4951426711172377537 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6195873039883030842 3.6195873039883030842 y final -3.4951426711172377537 3.4951426711172377537 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6195873039883030842 3.6195873039883030842 y final -3.4951426711172377537 3.4951426711172377537 z final -6.2148074234577865838 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6195873039883030842 3.6195873039883030842 y final -3.4951426711172377537 3.4951426711172377537 z final -6.2148074234577865838 6.2148074234577865838 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6195873039883030842 3.6195873039883030842 y final -3.4951426711172377537 3.4951426711172377537 z final -6.2148074234577865838 6.2148074234577865838 xy final 2.2821441754893365733e-14 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6195873039883030842 3.6195873039883030842 y final -3.4951426711172377537 3.4951426711172377537 z final -6.2148074234577865838 6.2148074234577865838 xy final 2.2821441754893365733e-14 xz final 1.0376557324834706134e-13 yz final $(v_currscale*v_yz_orig) remap change_box all x final -3.6195873039883030842 3.6195873039883030842 y final -3.4951426711172377537 3.4951426711172377537 z final -6.2148074234577865838 6.2148074234577865838 xy final 2.2821441754893365733e-14 xz final 1.0376557324834706134e-13 yz final 4.0968399931656617844e-14 remap Changing box ... triclinic box = (-3.6195873 -3.4942732 -6.2132615) to (3.6195873 3.4942732 6.2132615) with tilt (2.2815765e-14 1.0373976e-13 4.0958209e-14) triclinic box = (-3.6195873 -3.4951427 -6.2132615) to (3.6195873 3.4951427 6.2132615) with tilt (2.2815765e-14 1.0373976e-13 4.0958209e-14) triclinic box = (-3.6195873 -3.4951427 -6.2148074) to (3.6195873 3.4951427 6.2148074) with tilt (2.2815765e-14 1.0373976e-13 4.0958209e-14) triclinic box = (-3.6195873 -3.4951427 -6.2148074) to (3.6195873 3.4951427 6.2148074) with tilt (2.2821442e-14 1.0373976e-13 4.0958209e-14) triclinic box = (-3.6195873 -3.4951427 -6.2148074) to (3.6195873 3.4951427 6.2148074) with tilt (2.2821442e-14 1.0376557e-13 4.0958209e-14) triclinic box = (-3.6195873 -3.4951427 -6.2148074) to (3.6195873 3.4951427 6.2148074) with tilt (2.2821442e-14 1.0376557e-13 4.09684e-14) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29508947 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019436755 estimated relative force accuracy = 5.8533209e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.14236955 -3.5045412 -16641.161 -17442.562 -17952.643 8.8050491e-09 3.8049742e-09 -6.9622368e-09 -80.81664 -16423.549 -17214.47 -17717.881 8.6899078e-09 3.7552176e-09 -6.8711935e-09 Loop time of 7.72e-07 on 1 procs for 0 steps with 48 atoms 129.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.72e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20992 ave 20992 max 20992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20992 Ave neighs/atom = 437.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(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 75.642364905731355407 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 -3.6015794069535358446 $(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 -3.6015794069535358446 3.6015794069535358446 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 -3.6015794069535358446 3.6015794069535358446 y final -3.4777539016091920665 $(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 -3.6015794069535358446 3.6015794069535358446 y final -3.4777539016091920665 3.4777539016091920665 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 -3.6015794069535358446 3.6015794069535358446 y final -3.4777539016091920665 3.4777539016091920665 z final -6.1838879835400870633 $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -3.6015794069535358446 3.6015794069535358446 y final -3.4777539016091920665 3.4777539016091920665 z final -6.1838879835400870633 6.1838879835400870633 xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -3.6015794069535358446 3.6015794069535358446 y final -3.4777539016091920665 3.4777539016091920665 z final -6.1838879835400870633 6.1838879835400870633 xy final 2.2707902243674994562e-14 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -3.6015794069535358446 3.6015794069535358446 y final -3.4777539016091920665 3.4777539016091920665 z final -6.1838879835400870633 6.1838879835400870633 xy final 2.2707902243674994562e-14 xz final 1.0324932661527072206e-13 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -3.6015794069535358446 3.6015794069535358446 y final -3.4777539016091920665 3.4777539016091920665 z final -6.1838879835400870633 6.1838879835400870633 xy final 2.2707902243674994562e-14 xz final 1.0324932661527072206e-13 yz final 4.0764577046424499762e-14 remap Changing box ... triclinic box = (-3.6015794 -3.4951427 -6.2148074) to (3.6015794 3.4951427 6.2148074) with tilt (2.2821442e-14 1.0376557e-13 4.09684e-14) triclinic box = (-3.6015794 -3.4777539 -6.2148074) to (3.6015794 3.4777539 6.2148074) with tilt (2.2821442e-14 1.0376557e-13 4.09684e-14) triclinic box = (-3.6015794 -3.4777539 -6.183888) to (3.6015794 3.4777539 6.183888) with tilt (2.2821442e-14 1.0376557e-13 4.09684e-14) triclinic box = (-3.6015794 -3.4777539 -6.183888) to (3.6015794 3.4777539 6.183888) with tilt (2.2707902e-14 1.0376557e-13 4.09684e-14) triclinic box = (-3.6015794 -3.4777539 -6.183888) to (3.6015794 3.4777539 6.183888) with tilt (2.2707902e-14 1.0324933e-13 4.09684e-14) triclinic box = (-3.6015794 -3.4777539 -6.183888) to (3.6015794 3.4777539 6.183888) with tilt (2.2707902e-14 1.0324933e-13 4.0764577e-14) # 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) = 0.29532948 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019181 estimated relative force accuracy = 5.7763013e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 10.53 | 10.53 | 10.53 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0 -3.5056481 200.91263 -1013.5648 1042.5861 9.0233095e-09 3.9050364e-09 -6.6718383e-09 -80.842167 198.28535 -1000.3107 1028.9525 8.905314e-09 3.8539713e-09 -6.5845924e-09 731 0 -3.5056519 -16.536036 -318.44373 285.18538 6.0257052e-09 2.8576493e-09 -5.1928892e-09 -80.842255 -16.319799 -314.27953 281.45608 5.9469086e-09 2.8202806e-09 -5.1249832e-09 Loop time of 0.0303026 on 1 procs for 6 steps with 48 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -80.8421669383798 -80.8422545319848 -80.8422545319848 Force two-norm initial, final = 13.089965 3.8141485 Force max component initial, final = 9.2962392 2.8411814 Final line search alpha, max atom move = 3.4371706e-08 9.765625e-08 Iterations, force evaluations = 6 20 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010285 | 0.010285 | 0.010285 | 0.0 | 33.94 Bond | 9.0157e-05 | 9.0157e-05 | 9.0157e-05 | 0.0 | 0.30 Kspace | 0.0067808 | 0.0067808 | 0.0067808 | 0.0 | 22.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00035731 | 0.00035731 | 0.00035731 | 0.0 | 1.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.772e-06 | 8.772e-06 | 8.772e-06 | 0.0 | 0.03 Other | | 0.01278 | | | 42.18 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21312 ave 21312 max 21312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21312 Ave neighs/atom = 444 Ave special neighs/atom = 3.3333333 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) = 0.29532352 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0001919085 estimated relative force accuracy = 5.7792674e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 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) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 731 0.0098033453 -3.5056519 -16.536263 -318.44342 284.927 5.9789553e-09 2.6281403e-09 -5.2453926e-09 -80.842255 -16.320023 -314.27922 281.20109 5.9007701e-09 2.5937728e-09 -5.1768e-09 790 0.0016355351 -3.5056526 55.675975 -584.80603 596.33716 -4.8432394e-10 -6.2067175e-09 4.0681531e-10 -80.842271 54.947915 -577.15868 588.53902 -4.7799057e-10 -6.1255539e-09 4.0149549e-10 Loop time of 0.0505661 on 1 procs for 59 steps with 48 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -80.8422545363025 -80.8422696454823 -80.8422707707285 Force two-norm initial, final = 1.1522792 0.2293862 Force max component initial, final = 0.22607052 0.037716335 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 59 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029637 | 0.029637 | 0.029637 | 0.0 | 58.61 Bond | 0.00022779 | 0.00022779 | 0.00022779 | 0.0 | 0.45 Kspace | 0.019441 | 0.019441 | 0.019441 | 0.0 | 38.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001031 | 0.001031 | 0.001031 | 0.0 | 2.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002286 | | | 0.45 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21312 ave 21312 max 21312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21312 Ave neighs/atom = 444 Ave special neighs/atom = 3.3333333 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 = (7.20343581142879, 0.0, 0.0) Angstrom print "Relaxed b = (${xy_A}, ${dely_A}, 0.0) Angstrom" Relaxed b = (5.23638602469102e-14, 6.95309256945406, 0.0) Angstrom print "Relaxed c = (${xz_A}, ${yz_A}, ${delz_A}) Angstrom" Relaxed c = (1.10885208554874e-13, 2.86754320531078e-14, 12.3719519967707) Angstrom print "Energy per atom = ${E_eV} eV/atom" Energy per atom = -3.50565262926176 eV/atom print "======================================" ====================================== print "${delx_A}" file ${resultsfile} print "${delx_A}" file output/lammps_results0.txt 7.20343581142879 print "${dely_A}" append ${resultsfile} print "${dely_A}" append output/lammps_results0.txt 6.95309256945406 print "${delz_A}" append ${resultsfile} print "${delz_A}" append output/lammps_results0.txt 12.3719519967707 print "${xy_A}" append ${resultsfile} print "${xy_A}" append output/lammps_results0.txt 5.23638602469102e-14 print "${xz_A}" append ${resultsfile} print "${xz_A}" append output/lammps_results0.txt 1.10885208554874e-13 print "${yz_A}" append ${resultsfile} print "${yz_A}" append output/lammps_results0.txt 2.86754320531078e-14 print "${E_eV}" append ${resultsfile} print "${E_eV}" append output/lammps_results0.txt -3.50565262926176 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) = 0.29532352 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0001919085 estimated relative force accuracy = 5.7792674e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Total wall time: 0:00:01