# 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_723122523764_000-and-SM_232384752957_000-1709929869/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_723122523764_000-and-SM_232384752957_000-1709929869/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 = (-7.3695 -8.5096 -5.4052) to (7.3695 8.5096 5.4052) 1 by 1 by 1 MPI processor grid reading atom labelmap ... reading bond labelmap ... reading angle labelmap ... reading dihedral labelmap ... reading atoms ... 216 atoms scanning bonds ... 4 = max bonds/atom scanning angles ... 6 = max angles/atom scanning dihedrals ... 9 = max dihedrals/atom reading bonds ... 288 bonds reading angles ... 576 angles reading dihedrals ... 864 dihedrals Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 4 = max # of 1-2 neighbors 6 = max # of 1-3 neighbors 16 = max # of 1-4 neighbors 20 = max # of special neighbors special bonds CPU = 0.000 seconds read_data CPU = 0.011 seconds change_box all triclinic Changing box ... triclinic box = (-7.3695 -8.5096 -5.4052) to (7.3695 8.5096 5.4052) with tilt (0 0 0) kim interactions fixed_types #=== BEGIN kim interactions ================================== variable kim_update equal 0 variable kim_periodic equal 1 bond_style harmonic angle_style charmm dihedral_style charmm improper_style harmonic variable sm_qflag atom q*q>0 group sm_charged variable sm_qflag 216 atoms in group sm_charged if $(count(sm_charged))==0 then "pair_style lj/cut 12" "special_bonds lj 0 0 1" elif ${kim_periodic}!=0 "pair_style lj/cut/coul/long 12 12" "kspace_style pppm 1.0e-6" else "pair_style lj/cut/coul/cut 12 $(((lx+xy+xz)^2+(ly+yz)^2+(lz)^2)^(1/2))" if 216==0 then "pair_style lj/cut 12" "special_bonds lj 0 0 1" elif ${kim_periodic}!=0 "pair_style lj/cut/coul/long 12 12" "kspace_style pppm 1.0e-6" else "pair_style lj/cut/coul/cut 12 $(((lx+xy+xz)^2+(ly+yz)^2+(lz)^2)^(1/2))" if 216==0 then "pair_style lj/cut 12" "special_bonds lj 0 0 1" elif 1!=0 "pair_style lj/cut/coul/long 12 12" "kspace_style pppm 1.0e-6" else "pair_style lj/cut/coul/cut 12 $(((lx+xy+xz)^2+(ly+yz)^2+(lz)^2)^(1/2))" pair_style lj/cut/coul/long 12 12 kspace_style pppm 1.0e-6 if $(count(sm_charged))>0 then "special_bonds lj/coul 0 0 1" if 216>0 then "special_bonds lj/coul 0 0 1" special_bonds lj/coul 0 0 1 Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 1 special bond factors coul: 0 0 1 4 = max # of 1-2 neighbors 6 = max # of 1-3 neighbors 20 = max # of special neighbors special bonds CPU = 0.000 seconds if (${kim_periodic}==2)&&($(count(sm_charged))>0) then "kspace_modify slab 3.0" if (1==2)&&($(count(sm_charged))>0) then "kspace_modify slab 3.0" if (1==2)&&(216>0) then "kspace_modify slab 3.0" pair_modify mix arithmetic include /tmp/kim-shared-library-parameter-file-directory-XXXXXX1OYXPA/iff.lammps if """ $(is_typelabel(atom,IAY1)) """ then """ mass IAY1 26.981539 """ """ pair_coeff IAY1 IAY1 0.050000000000000 3.741774616189425 """ if """ $(is_typelabel(atom,IAY2)) """ then """ mass IAY2 26.981539 """ """ pair_coeff IAY2 IAY2 0.050000000000000 3.741774616189425 """ if """ $(is_typelabel(atom,IMY1)) """ then """ mass IMY1 24.305000 """ """ pair_coeff IMY1 IMY1 0.050000000000000 3.741774616189425 """ if """ $(is_typelabel(atom,IHOK)) """ then """ mass IHOK 1.008000 """ """ pair_coeff IHOK IHOK 0.015000000000000 0.966625109182268 """ if """ $(is_typelabel(atom,IHOY)) """ then """ mass IHOY 1.008000 """ """ pair_coeff IHOY IHOY 0.015000000000000 0.966625109182268 """ if """ $(is_typelabel(atom,IOY1)) """ then """ mass IOY1 15.999400 """ """ pair_coeff IOY1 IOY1 0.025000000000000 3.118145513491188 """ if """ $(is_typelabel(atom,IOY2)) """ then """ mass IOY2 15.999400 """ """ pair_coeff IOY2 IOY2 0.025000000000000 3.118145513491188 """ if """ $(is_typelabel(atom,IOY3)) """ then """ mass IOY3 15.999400 """ """ pair_coeff IOY3 IOY3 0.025000000000000 3.118145513491188 """ if """ $(is_typelabel(atom,IOY4)) """ then """ mass IOY4 15.999400 """ """ pair_coeff IOY4 IOY4 0.025000000000000 3.118145513491188 """ if """ $(is_typelabel(atom,IOY5)) """ then """ mass IOY5 15.999400 """ """ pair_coeff IOY5 IOY5 0.025000000000000 3.118145513491188 """ if """ $(is_typelabel(atom,IOY6)) """ then """ mass IOY6 15.999400 """ """ pair_coeff IOY6 IOY6 0.025000000000000 3.118145513491188 """ if """ $(is_typelabel(atom,IOY7)) """ then """ mass IOY7 15.999400 """ """ pair_coeff IOY7 IOY7 0.025000000000000 3.118145513491188 """ if """ $(is_typelabel(atom,IOY8)) """ then """ mass IOY8 15.999400 """ """ pair_coeff IOY8 IOY8 0.025000000000000 3.118145513491188 """ if """ $(is_typelabel(atom,IOY9)) """ then """ mass IOY9 15.999400 """ """ pair_coeff IOY9 IOY9 0.025000000000000 3.118145513491188 """ if """ $(is_typelabel(atom,ISY1)) """ then """ mass ISY1 28.086000 """ """ pair_coeff ISY1 ISY1 0.050000000000000 3.563594872561357 """ if """ $(is_typelabel(atom,ISY2)) """ then """ mass ISY2 28.086000 """ """ pair_coeff ISY2 ISY2 0.050000000000000 3.563594872561357 """ if """ $(is_typelabel(atom,IAYT1)) """ then """ mass IAYT1 26.981539 """ """ pair_coeff IAYT1 IAYT1 0.050000000000000 3.741774616189425 """ if """ $(is_typelabel(atom,IAYT2)) """ then """ mass IAYT2 26.981539 """ """ pair_coeff IAYT2 IAYT2 0.050000000000000 3.741774616189425 """ if """ $(is_typelabel(atom,IK_CM)) """ then """ mass IK_CM 39.102000 """ """ pair_coeff IK_CM IK_CM 0.200000000000000 3.385415128933289 """ if """ $(is_typelabel(atom,IAC1)) """ then """ mass IAC1 26.981530 """ """ pair_coeff IAC1 IAC1 0.500000000000000 4.098134103445561 """ if """ $(is_typelabel(atom,IAC2)) """ then """ mass IAC2 26.981530 """ """ pair_coeff IAC2 IAC2 0.500000000000000 4.098134103445561 """ if """ $(is_typelabel(atom,ISC1)) """ then """ mass ISC1 28.086000 """ """ pair_coeff ISC1 ISC1 0.470000000000000 4.009044231631527 """ if """ $(is_typelabel(atom,ISC2)) """ then """ mass ISC2 28.086000 """ """ pair_coeff ISC2 ISC2 0.470000000000000 4.009044231631527 """ if """ $(is_typelabel(atom,ISC3)) """ then """ mass ISC3 28.086000 """ """ pair_coeff ISC3 ISC3 0.470000000000000 4.009044231631527 """ if """ $(is_typelabel(atom,ISC4)) """ then """ mass ISC4 28.086000 """ """ pair_coeff ISC4 ISC4 0.093000000000000 3.697229680282408 """ mass ISC4 28.086000 pair_coeff ISC4 ISC4 0.093000000000000 3.697229680282408 if """ $(is_typelabel(atom,ICA_S)) """ then """ mass ICA_S 40.080000 """ """ pair_coeff ICA_S ICA_S 0.280000000000000 2.984510705770137 """ if """ $(is_typelabel(atom,ICA_A)) """ then """ mass ICA_A 40.080000 """ """ pair_coeff ICA_A ICA_A 0.150000000000000 2.939965769863119 """ if """ $(is_typelabel(atom,ICA_G)) """ then """ mass ICA_G 40.080000 """ """ pair_coeff ICA_G ICA_G 0.220000000000000 2.761786026235052 """ if """ $(is_typelabel(atom,ISCS)) """ then """ mass ISCS 32.060000 """ """ pair_coeff ISCS ISCS 0.300000000000000 3.741774616189425 """ if """ $(is_typelabel(atom,IOCS)) """ then """ mass IOCS 15.999400 """ """ pair_coeff IOCS IOCS 0.120000000000000 3.029055641677153 """ if """ $(is_typelabel(atom,IO_SC)) """ then """ mass IO_SC 15.999400 """ """ pair_coeff IO_SC IO_SC 0.155400000000000 3.165541325296254 """ if """ $(is_typelabel(atom,IH_SC)) """ then """ mass IH_SC 1.007970 """ """ pair_coeff IH_SC IH_SC 0.015000000000000 0.966625109182268 """ if """ $(is_typelabel(atom,ICA_H)) """ then """ mass ICA_H 40.080000 """ """ pair_coeff ICA_H ICA_H 0.130000000000000 2.939965769863119 """ if """ $(is_typelabel(atom,ICA_E)) """ then """ mass ICA_E 40.080000 """ """ pair_coeff ICA_E ICA_E 0.240000000000000 3.251780321212238 """ if """ $(is_typelabel(atom,ICA_T)) """ then """ mass ICA_T 40.080000 """ """ pair_coeff ICA_T ICA_T 0.240000000000000 3.296325257119256 """ if """ $(is_typelabel(atom,IOC1)) """ then """ mass IOC1 15.999400 """ """ pair_coeff IOC1 IOC1 0.080000000000000 2.806330962142069 """ if """ $(is_typelabel(atom,IOC2)) """ then """ mass IOC2 15.999400 """ """ pair_coeff IOC2 IOC2 0.080000000000000 3.118145513491188 """ if """ $(is_typelabel(atom,IOC3)) """ then """ mass IOC3 15.999400 """ """ pair_coeff IOC3 IOC3 0.080000000000000 3.118145513491188 """ if """ $(is_typelabel(atom,IOC4)) """ then """ mass IOC4 15.999400 """ """ pair_coeff IOC4 IOC4 0.080000000000000 3.029055641677153 """ if """ $(is_typelabel(atom,IOC5)) """ then """ mass IOC5 15.999400 """ """ pair_coeff IOC5 IOC5 0.120000000000000 3.091418551946977 """ if """ $(is_typelabel(atom,IOC6)) """ then """ mass IOC6 15.999400 """ """ pair_coeff IOC6 IOC6 0.080000000000000 3.118145513491188 """ if """ $(is_typelabel(atom,IOC7)) """ then """ mass IOC7 15.999400 """ """ pair_coeff IOC7 IOC7 0.080000000000000 3.118145513491188 """ if """ $(is_typelabel(atom,IOC8)) """ then """ mass IOC8 15.999400 """ """ pair_coeff IOC8 IOC8 0.080000000000000 3.118145513491188 """ if """ $(is_typelabel(atom,IOC9)) """ then """ mass IOC9 15.999400 """ """ pair_coeff IOC9 IOC9 0.080000000000000 3.118145513491188 """ if """ $(is_typelabel(atom,IOC10)) """ then """ mass IOC10 15.999400 """ """ pair_coeff IOC10 IOC10 0.080000000000000 3.118145513491188 """ if """ $(is_typelabel(atom,IOC11)) """ then """ mass IOC11 15.999400 """ """ pair_coeff IOC11 IOC11 0.080000000000000 3.118145513491188 """ if """ $(is_typelabel(atom,IOC12)) """ then """ mass IOC12 15.999400 """ """ pair_coeff IOC12 IOC12 0.080000000000000 3.118145513491188 """ if """ $(is_typelabel(atom,IOC13)) """ then """ mass IOC13 15.999400 """ """ pair_coeff IOC13 IOC13 0.080000000000000 3.118145513491188 """ if """ $(is_typelabel(atom,IOC14)) """ then """ mass IOC14 15.999400 """ """ pair_coeff IOC14 IOC14 0.080000000000000 3.118145513491188 """ if """ $(is_typelabel(atom,IS_AN)) """ then """ mass IS_AN 32.080000 """ """ pair_coeff IS_AN IS_AN 0.450000000000000 3.586758239233006 """ if """ $(is_typelabel(atom,IO2_SC)) """ then """ mass IO2_SC 15.999400 """ """ pair_coeff IO2_SC IO2_SC 0.080000000000000 3.421051077658903 """ if """ $(is_typelabel(atom,IHOC)) """ then """ mass IHOC 1.007970 """ """ pair_coeff IHOC IHOC 0.015000000000000 0.966625109182268 """ if """ $(is_typelabel(atom,IH1O)) """ then """ mass IH1O 1.007970 """ """ pair_coeff IH1O IH1O 0.008000000000000 0.968406906618549 """ if """ $(is_typelabel(atom,IOC23)) """ then """ mass IOC23 15.999400 """ """ pair_coeff IOC23 IOC23 0.054000000000000 3.091418551946977 """ mass IOC23 15.999400 pair_coeff IOC23 IOC23 0.054000000000000 3.091418551946977 if """ $(is_typelabel(atom,IOC24)) """ then """ mass IOC24 15.999400 """ """ pair_coeff IOC24 IOC24 0.122000000000000 3.091418551946977 """ if """ $(is_typelabel(atom,IPAP)) """ then """ mass IPAP 30.973800 """ """ pair_coeff IPAP IPAP 0.280000000000000 3.830864488003459 """ if """ $(is_typelabel(atom,IOAP1)) """ then """ mass IOAP1 15.999400 """ """ pair_coeff IOAP1 IOAP1 0.070000000000000 3.029055641677153 """ if """ $(is_typelabel(atom,IOAP2)) """ then """ mass IOAP2 15.999400 """ """ pair_coeff IOAP2 IOAP2 0.080000000000000 3.296325257119256 """ if """ $(is_typelabel(atom,IHOP)) """ then """ mass IHOP 1.008000 """ """ pair_coeff IHOP IHOP 0.000000000000000 0.000178179743628 """ if """ $(is_typelabel(atom,ICPEO)) """ then """ mass ICPEO 12.011150 """ """ pair_coeff ICPEO ICPEO 0.068000000000000 3.723956641826618 """ if """ $(is_typelabel(atom,IHPEO)) """ then """ mass IHPEO 1.007970 """ """ pair_coeff IHPEO IHPEO 0.031000000000000 2.227246795350848 """ if """ $(is_typelabel(atom,IOPEO)) """ then """ mass IOPEO 15.999400 """ """ pair_coeff IOPEO IOPEO 0.300000000000000 2.939965769863119 """ if """ $(is_typelabel(atom,ST)) """ then """ mass ST 32.060000 """ """ pair_coeff ST ST 0.450000000000000 3.563594872561357 """ if """ $(is_typelabel(atom,IMO1)) """ then """ mass IMO1 95.950000 """ """ pair_coeff IMO1 IMO1 0.070000000000000 4.276313847073628 """ if """ $(is_typelabel(atom,IMO2)) """ then """ mass IMO2 95.950000 """ """ pair_coeff IMO2 IMO2 0.070000000000000 4.276313847073628 """ if """ $(is_typelabel(atom,ISM1)) """ then """ mass ISM1 32.080000 """ """ pair_coeff ISM1 ISM1 0.300000000000000 3.421051077658903 """ if """ $(is_typelabel(atom,ISM2)) """ then """ mass ISM2 32.080000 """ """ pair_coeff ISM2 ISM2 0.300000000000000 3.421051077658903 """ if """ $(is_typelabel(atom,ISM3)) """ then """ mass ISM3 32.080000 """ """ pair_coeff ISM3 ISM3 0.300000000000000 3.421051077658903 """ if """ $(is_typelabel(atom,ISM4)) """ then """ mass ISM4 32.080000 """ """ pair_coeff ISM4 ISM4 0.300000000000000 3.421051077658903 """ if """ $(is_typelabel(atom,IAG)) """ then """ mass IAG 107.868200 """ """ pair_coeff IAG IAG 4.560000000000000 2.632605712104703 """ if """ $(is_typelabel(atom,IAL)) """ then """ mass IAL 26.981539 """ """ pair_coeff IAL IAL 4.020000000000000 2.605878750560492 """ if """ $(is_typelabel(atom,IAU)) """ then """ mass IAU 196.966500 """ """ pair_coeff IAU IAU 5.290000000000000 2.629042117232141 """ if """ $(is_typelabel(atom,AUL)) """ then """ mass AUL 196.966500 """ """ pair_coeff AUL AUL 5.290000000000000 2.629042117232141 """ if """ $(is_typelabel(atom,AUS)) """ then """ mass AUS 196.966500 """ """ pair_coeff AUS AUS 5.290000000000000 2.629042117232141 """ if """ $(is_typelabel(atom,AUD)) """ then """ mass AUD 196.966500 """ """ pair_coeff AUD AUD 5.290000000000000 2.629042117232141 """ if """ $(is_typelabel(atom,ICU)) """ then """ mass ICU 63.546000 """ """ pair_coeff ICU ICU 4.720000000000000 2.330591046655128 """ if """ $(is_typelabel(atom,INI)) """ then """ mass INI 58.693400 """ """ pair_coeff INI INI 5.650000000000000 2.273573528694146 """ if """ $(is_typelabel(atom,IPB)) """ then """ mass IPB 207.200000 """ """ pair_coeff IPB IPB 2.930000000000000 3.176053930170310 """ if """ $(is_typelabel(atom,IPD)) """ then """ mass IPD 106.420000 """ """ pair_coeff IPD IPD 6.150000000000000 2.511443486437616 """ if """ $(is_typelabel(atom,IPT)) """ then """ mass IPT 195.084000 """ """ pair_coeff IPT IPT 7.800000000000000 2.534606853109266 """ if """ $(is_typelabel(atom,IAC)) """ then """ mass IAC 227.000000 """ """ pair_coeff IAC IAC 6.510000000000000 3.423723773813324 """ if """ $(is_typelabel(atom,ICA)) """ then """ mass ICA 40.078000 """ """ pair_coeff ICA ICA 3.360000000000000 3.585867340514866 """ if """ $(is_typelabel(atom,ICE)) """ then """ mass ICE 140.116000 """ """ pair_coeff ICE ICE 6.380000000000000 3.326615813536027 """ if """ $(is_typelabel(atom,IES)) """ then """ mass IES 252.000000 """ """ pair_coeff IES IES 2.880000000000000 3.682084402074022 """ if """ $(is_typelabel(atom,IIR)) """ then """ mass IIR 192.217000 """ """ pair_coeff IIR IIR 9.199999999999999 2.481152930020845 """ if """ $(is_typelabel(atom,IFE)) """ then """ mass IFE 55.847000 """ """ pair_coeff IFE IFE 6.000000000000000 2.307427679983479 """ if """ $(is_typelabel(atom,IRH)) """ then """ mass IRH 102.905500 """ """ pair_coeff IRH IRH 7.840000000000000 2.456207765912915 """ if """ $(is_typelabel(atom,ISR)) """ then """ mass ISR 87.620000 """ """ pair_coeff ISR ISR 3.400000000000000 3.901245486736545 """ if """ $(is_typelabel(atom,ITH)) """ then """ mass ITH 232.037700 """ """ pair_coeff ITH ITH 8.470000000000001 3.281179978910870 """ if """ $(is_typelabel(atom,IYB)) """ then """ mass IYB 173.045000 """ """ pair_coeff IYB IYB 2.710000000000000 3.511922746909218 """ if """ $(is_typelabel(atom,ALO1)) """ then """ mass ALO1 26.981539 """ """ pair_coeff ALO1 ALO1 0.100000000000000 1.657071615741031 """ if """ $(is_typelabel(atom,OAL1)) """ then """ mass OAL1 15.999400 """ """ pair_coeff OAL1 OAL1 0.090000000000000 3.153781462216801 """ if """ $(is_typelabel(atom,CRO1)) """ then """ mass CRO1 51.996000 """ """ pair_coeff CRO1 CRO1 0.200000000000000 1.719434526010855 """ if """ $(is_typelabel(atom,OCR1)) """ then """ mass OCR1 15.999400 """ """ pair_coeff OCR1 OCR1 0.200000000000000 3.064691590402767 """ if """ $(is_typelabel(atom,FEO1)) """ then """ mass FEO1 55.847000 """ """ pair_coeff FEO1 FEO1 0.200000000000000 1.808524397824889 """ if """ $(is_typelabel(atom,OFE1)) """ then """ mass OFE1 15.999400 """ """ pair_coeff OFE1 OFE1 0.200000000000000 3.100327539128381 """ if """ $(is_typelabel(atom,CAO1)) """ then """ mass CAO1 40.080000 """ """ pair_coeff CAO1 CAO1 0.300000000000000 2.583606282606984 """ if """ $(is_typelabel(atom,OCA1)) """ then """ mass OCA1 15.999400 """ """ pair_coeff OCA1 OCA1 0.250000000000000 2.984510705770137 """ if """ $(is_typelabel(atom,MGO1)) """ then """ mass MGO1 24.305000 """ """ pair_coeff MGO1 MGO1 0.400000000000000 1.692707564466644 """ if """ $(is_typelabel(atom,OMG1)) """ then """ mass OMG1 15.999400 """ """ pair_coeff OMG1 OMG1 0.300000000000000 2.984510705770137 """ if """ $(is_typelabel(atom,NIO1)) """ then """ mass NIO1 58.710000 """ """ pair_coeff NIO1 NIO1 0.350000000000000 1.665980602922434 """ if """ $(is_typelabel(atom,ONI1)) """ then """ mass ONI1 15.999400 """ """ pair_coeff ONI1 ONI1 0.400000000000000 2.957783744225926 """ if """ $(is_typelabel(atom,CAO2)) """ then """ mass CAO2 40.080000 """ """ pair_coeff CAO2 CAO2 0.200000000000000 2.637060205695404 """ if """ $(is_typelabel(atom,OCA2)) """ then """ mass OCA2 15.999400 """ """ pair_coeff OCA2 OCA2 0.250000000000000 3.198326398123818 """ if """ $(is_typelabel(atom,NIO2)) """ then """ mass NIO2 58.710000 """ """ pair_coeff NIO2 NIO2 0.300000000000000 1.728343513192258 """ if """ $(is_typelabel(atom,ONI2)) """ then """ mass ONI2 15.999400 """ """ pair_coeff ONI2 ONI2 0.250000000000000 3.064691590402767 """ if """ $(is_typelabel(atom,MGO2)) """ then """ mass MGO2 24.305000 """ """ pair_coeff MGO2 MGO2 0.300000000000000 1.728343513192258 """ if """ $(is_typelabel(atom,OMG2)) """ then """ mass OMG2 15.999400 """ """ pair_coeff OMG2 OMG2 0.250000000000000 3.127054500672591 """ if """ $(is_typelabel(atom,ICG1)) """ then """ mass ICG1 10.011150 """ """ pair_coeff ICG1 ICG1 0.069000000000000 3.429960064840306 """ if """ $(is_typelabel(atom,ICGE)) """ then """ mass ICGE 1.000000 """ """ pair_coeff ICGE ICGE 0.000000000000000 0.001781797436281 """ if """ $(is_typelabel(atom,IW1)) """ then """ mass IW1 183.840000 """ """ pair_coeff IW1 IW1 0.052000000000000 4.365403718887663 """ if """ $(is_typelabel(atom,IW2)) """ then """ mass IW2 183.840000 """ """ pair_coeff IW2 IW2 0.052000000000000 4.365403718887663 """ if """ $(is_typelabel(atom,ISW1)) """ then """ mass ISW1 32.060000 """ """ pair_coeff ISW1 ISW1 0.370000000000000 3.296325257119256 """ if """ $(is_typelabel(atom,ISW2)) """ then """ mass ISW2 32.060000 """ """ pair_coeff ISW2 ISW2 0.370000000000000 3.296325257119256 """ if """ $(is_typelabel(atom,ISW3)) """ then """ mass ISW3 32.060000 """ """ pair_coeff ISW3 ISW3 0.370000000000000 3.296325257119256 """ if """ $(is_typelabel(atom,ISW4)) """ then """ mass ISW4 32.060000 """ """ pair_coeff ISW4 ISW4 0.370000000000000 3.296325257119256 """ if """ $(is_typelabel(atom,LI)) """ then """ mass LI 6.941000 """ """ pair_coeff LI LI 0.035000000000000 1.541254782382787 """ if """ $(is_typelabel(atom,COO)) """ then """ mass COO 58.933200 """ """ pair_coeff COO COO 0.040000000000000 4.009044231631527 """ if """ $(is_typelabel(atom,OCO1)) """ then """ mass OCO1 15.999400 """ """ pair_coeff OCO1 OCO1 0.210000000000000 2.984510705770137 """ if """ $(is_typelabel(atom,OCO2)) """ then """ mass OCO2 15.999400 """ """ pair_coeff OCO2 OCO2 0.210000000000000 2.984510705770137 """ if """ $(is_typelabel(atom,H2G)) """ then """ mass H2G 2.016000 """ """ pair_coeff H2G H2G 0.015300000000000 2.599642459533510 """ if """ $(is_typelabel(atom,N2G)) """ then """ mass N2G 28.014000 """ """ pair_coeff N2G N2G 0.079700000000000 3.219707967359186 """ if """ $(is_typelabel(atom,O2G)) """ then """ mass O2G 31.998800 """ """ pair_coeff O2G O2G 0.104700000000000 2.937293073708699 """ if """ $(is_typelabel(bond,IAY1-IOY4)) """ then """ bond_coeff IAY1-IOY4 430.000000000000000 2.041200000000000 """ if """ $(is_typelabel(bond,IOY4-IAY1)) """ then """ bond_coeff IOY4-IAY1 430.000000000000000 2.041200000000000 """ if """ $(is_typelabel(bond,IAY1-IOY5)) """ then """ bond_coeff IAY1-IOY5 430.000000000000000 2.023400000000000 """ if """ $(is_typelabel(bond,IOY5-IAY1)) """ then """ bond_coeff IOY5-IAY1 430.000000000000000 2.023400000000000 """ if """ $(is_typelabel(bond,IAY1-IOY6)) """ then """ bond_coeff IAY1-IOY6 430.000000000000000 2.017000000000000 """ if """ $(is_typelabel(bond,IOY6-IAY1)) """ then """ bond_coeff IOY6-IAY1 430.000000000000000 2.017000000000000 """ if """ $(is_typelabel(bond,IAY1-IOY7)) """ then """ bond_coeff IAY1-IOY7 430.000000000000000 2.021200000000000 """ if """ $(is_typelabel(bond,IOY7-IAY1)) """ then """ bond_coeff IOY7-IAY1 430.000000000000000 2.021200000000000 """ if """ $(is_typelabel(bond,IAY1-IOY8)) """ then """ bond_coeff IAY1-IOY8 430.000000000000000 2.043300000000000 """ if """ $(is_typelabel(bond,IOY8-IAY1)) """ then """ bond_coeff IOY8-IAY1 430.000000000000000 2.043300000000000 """ if """ $(is_typelabel(bond,IAY1-IOY9)) """ then """ bond_coeff IAY1-IOY9 430.000000000000000 2.012800000000000 """ if """ $(is_typelabel(bond,IOY9-IAY1)) """ then """ bond_coeff IOY9-IAY1 430.000000000000000 2.012800000000000 """ if """ $(is_typelabel(bond,IMY1-IOY4)) """ then """ bond_coeff IMY1-IOY4 430.000000000000000 2.041200000000000 """ if """ $(is_typelabel(bond,IOY4-IMY1)) """ then """ bond_coeff IOY4-IMY1 430.000000000000000 2.041200000000000 """ if """ $(is_typelabel(bond,IMY1-IOY5)) """ then """ bond_coeff IMY1-IOY5 430.000000000000000 2.023400000000000 """ if """ $(is_typelabel(bond,IOY5-IMY1)) """ then """ bond_coeff IOY5-IMY1 430.000000000000000 2.023400000000000 """ if """ $(is_typelabel(bond,IMY1-IOY6)) """ then """ bond_coeff IMY1-IOY6 430.000000000000000 2.017000000000000 """ if """ $(is_typelabel(bond,IOY6-IMY1)) """ then """ bond_coeff IOY6-IMY1 430.000000000000000 2.017000000000000 """ if """ $(is_typelabel(bond,IMY1-IOY7)) """ then """ bond_coeff IMY1-IOY7 430.000000000000000 2.021200000000000 """ if """ $(is_typelabel(bond,IOY7-IMY1)) """ then """ bond_coeff IOY7-IMY1 430.000000000000000 2.021200000000000 """ if """ $(is_typelabel(bond,IMY1-IOY8)) """ then """ bond_coeff IMY1-IOY8 430.000000000000000 2.043300000000000 """ if """ $(is_typelabel(bond,IOY8-IMY1)) """ then """ bond_coeff IOY8-IMY1 430.000000000000000 2.043300000000000 """ if """ $(is_typelabel(bond,IMY1-IOY9)) """ then """ bond_coeff IMY1-IOY9 430.000000000000000 2.012800000000000 """ if """ $(is_typelabel(bond,IOY9-IMY1)) """ then """ bond_coeff IOY9-IMY1 430.000000000000000 2.012800000000000 """ if """ $(is_typelabel(bond,IAYT1-IOY1)) """ then """ bond_coeff IAYT1-IOY1 430.000000000000000 1.726200000000000 """ if """ $(is_typelabel(bond,IOY1-IAYT1)) """ then """ bond_coeff IOY1-IAYT1 430.000000000000000 1.726200000000000 """ if """ $(is_typelabel(bond,IAYT1-IOY2)) """ then """ bond_coeff IAYT1-IOY2 430.000000000000000 1.716700000000000 """ if """ $(is_typelabel(bond,IOY2-IAYT1)) """ then """ bond_coeff IOY2-IAYT1 430.000000000000000 1.716700000000000 """ if """ $(is_typelabel(bond,IAYT1-IOY3)) """ then """ bond_coeff IAYT1-IOY3 430.000000000000000 1.743000000000000 """ if """ $(is_typelabel(bond,IOY3-IAYT1)) """ then """ bond_coeff IOY3-IAYT1 430.000000000000000 1.743000000000000 """ if """ $(is_typelabel(bond,IAYT1-IOY4)) """ then """ bond_coeff IAYT1-IOY4 430.000000000000000 1.731500000000000 """ if """ $(is_typelabel(bond,IOY4-IAYT1)) """ then """ bond_coeff IOY4-IAYT1 430.000000000000000 1.731500000000000 """ if """ $(is_typelabel(bond,IAYT1-IOY7)) """ then """ bond_coeff IAYT1-IOY7 430.000000000000000 1.731500000000000 """ if """ $(is_typelabel(bond,IOY7-IAYT1)) """ then """ bond_coeff IOY7-IAYT1 430.000000000000000 1.731500000000000 """ if """ $(is_typelabel(bond,IAYT1-IOC24)) """ then """ bond_coeff IAYT1-IOC24 285.000000000000000 1.680000000000000 """ if """ $(is_typelabel(bond,IOC24-IAYT1)) """ then """ bond_coeff IOC24-IAYT1 285.000000000000000 1.680000000000000 """ if """ $(is_typelabel(bond,IAY2-IOY4)) """ then """ bond_coeff IAY2-IOY4 430.000000000000000 2.021200000000000 """ if """ $(is_typelabel(bond,IOY4-IAY2)) """ then """ bond_coeff IOY4-IAY2 430.000000000000000 2.021200000000000 """ if """ $(is_typelabel(bond,IAY2-IOY5)) """ then """ bond_coeff IAY2-IOY5 430.000000000000000 2.043300000000000 """ if """ $(is_typelabel(bond,IOY5-IAY2)) """ then """ bond_coeff IOY5-IAY2 430.000000000000000 2.043300000000000 """ if """ $(is_typelabel(bond,IAY2-IOY6)) """ then """ bond_coeff IAY2-IOY6 430.000000000000000 2.012800000000000 """ if """ $(is_typelabel(bond,IOY6-IAY2)) """ then """ bond_coeff IOY6-IAY2 430.000000000000000 2.012800000000000 """ if """ $(is_typelabel(bond,IAY2-IOY7)) """ then """ bond_coeff IAY2-IOY7 430.000000000000000 2.041200000000000 """ if """ $(is_typelabel(bond,IOY7-IAY2)) """ then """ bond_coeff IOY7-IAY2 430.000000000000000 2.041200000000000 """ if """ $(is_typelabel(bond,IAY2-IOY8)) """ then """ bond_coeff IAY2-IOY8 430.000000000000000 2.023400000000000 """ if """ $(is_typelabel(bond,IOY8-IAY2)) """ then """ bond_coeff IOY8-IAY2 430.000000000000000 2.023400000000000 """ if """ $(is_typelabel(bond,IAY2-IOY9)) """ then """ bond_coeff IAY2-IOY9 430.000000000000000 2.017000000000000 """ if """ $(is_typelabel(bond,IOY9-IAY2)) """ then """ bond_coeff IOY9-IAY2 430.000000000000000 2.017000000000000 """ if """ $(is_typelabel(bond,IAYT2-IOY1)) """ then """ bond_coeff IAYT2-IOY1 430.000000000000000 1.728300000000000 """ if """ $(is_typelabel(bond,IOY1-IAYT2)) """ then """ bond_coeff IOY1-IAYT2 430.000000000000000 1.728300000000000 """ if """ $(is_typelabel(bond,IAYT2-IOY2)) """ then """ bond_coeff IAYT2-IOY2 430.000000000000000 1.723000000000000 """ if """ $(is_typelabel(bond,IOY2-IAYT2)) """ then """ bond_coeff IOY2-IAYT2 430.000000000000000 1.723000000000000 """ if """ $(is_typelabel(bond,IAYT2-IOY3)) """ then """ bond_coeff IAYT2-IOY3 430.000000000000000 1.723000000000000 """ if """ $(is_typelabel(bond,IOY3-IAYT2)) """ then """ bond_coeff IOY3-IAYT2 430.000000000000000 1.723000000000000 """ if """ $(is_typelabel(bond,IAYT2-IOY5)) """ then """ bond_coeff IAYT2-IOY5 430.000000000000000 1.730400000000000 """ if """ $(is_typelabel(bond,IOY5-IAYT2)) """ then """ bond_coeff IOY5-IAYT2 430.000000000000000 1.730400000000000 """ if """ $(is_typelabel(bond,IAYT2-IOY8)) """ then """ bond_coeff IAYT2-IOY8 430.000000000000000 1.730400000000000 """ if """ $(is_typelabel(bond,IOY8-IAYT2)) """ then """ bond_coeff IOY8-IAYT2 430.000000000000000 1.730400000000000 """ if """ $(is_typelabel(bond,IAYT2-IOC24)) """ then """ bond_coeff IAYT2-IOC24 285.000000000000000 1.680000000000000 """ if """ $(is_typelabel(bond,IOC24-IAYT2)) """ then """ bond_coeff IOC24-IAYT2 285.000000000000000 1.680000000000000 """ if """ $(is_typelabel(bond,ISY1-IOY1)) """ then """ bond_coeff ISY1-IOY1 430.000000000000000 1.726200000000000 """ if """ $(is_typelabel(bond,IOY1-ISY1)) """ then """ bond_coeff IOY1-ISY1 430.000000000000000 1.726200000000000 """ if """ $(is_typelabel(bond,ISY1-IOY2)) """ then """ bond_coeff ISY1-IOY2 430.000000000000000 1.716700000000000 """ if """ $(is_typelabel(bond,IOY2-ISY1)) """ then """ bond_coeff IOY2-ISY1 430.000000000000000 1.716700000000000 """ if """ $(is_typelabel(bond,ISY1-IOY3)) """ then """ bond_coeff ISY1-IOY3 430.000000000000000 1.743000000000000 """ if """ $(is_typelabel(bond,IOY3-ISY1)) """ then """ bond_coeff IOY3-ISY1 430.000000000000000 1.743000000000000 """ if """ $(is_typelabel(bond,ISY1-IOY4)) """ then """ bond_coeff ISY1-IOY4 430.000000000000000 1.731500000000000 """ if """ $(is_typelabel(bond,IOY4-ISY1)) """ then """ bond_coeff IOY4-ISY1 430.000000000000000 1.731500000000000 """ if """ $(is_typelabel(bond,ISY1-IOY7)) """ then """ bond_coeff ISY1-IOY7 430.000000000000000 1.731500000000000 """ if """ $(is_typelabel(bond,IOY7-ISY1)) """ then """ bond_coeff IOY7-ISY1 430.000000000000000 1.731500000000000 """ if """ $(is_typelabel(bond,ISY1-IOC24)) """ then """ bond_coeff ISY1-IOC24 285.000000000000000 1.680000000000000 """ if """ $(is_typelabel(bond,IOC24-ISY1)) """ then """ bond_coeff IOC24-ISY1 285.000000000000000 1.680000000000000 """ if """ $(is_typelabel(bond,ISY2-IOY1)) """ then """ bond_coeff ISY2-IOY1 430.000000000000000 1.728300000000000 """ if """ $(is_typelabel(bond,IOY1-ISY2)) """ then """ bond_coeff IOY1-ISY2 430.000000000000000 1.728300000000000 """ if """ $(is_typelabel(bond,ISY2-IOY2)) """ then """ bond_coeff ISY2-IOY2 430.000000000000000 1.723000000000000 """ if """ $(is_typelabel(bond,IOY2-ISY2)) """ then """ bond_coeff IOY2-ISY2 430.000000000000000 1.723000000000000 """ if """ $(is_typelabel(bond,ISY2-IOY3)) """ then """ bond_coeff ISY2-IOY3 430.000000000000000 1.723000000000000 """ if """ $(is_typelabel(bond,IOY3-ISY2)) """ then """ bond_coeff IOY3-ISY2 430.000000000000000 1.723000000000000 """ if """ $(is_typelabel(bond,ISY2-IOY5)) """ then """ bond_coeff ISY2-IOY5 430.000000000000000 1.730400000000000 """ if """ $(is_typelabel(bond,IOY5-ISY2)) """ then """ bond_coeff IOY5-ISY2 430.000000000000000 1.730400000000000 """ if """ $(is_typelabel(bond,ISY2-IOY8)) """ then """ bond_coeff ISY2-IOY8 430.000000000000000 1.730400000000000 """ if """ $(is_typelabel(bond,IOY8-ISY2)) """ then """ bond_coeff IOY8-ISY2 430.000000000000000 1.730400000000000 """ if """ $(is_typelabel(bond,ISY2-IOC24)) """ then """ bond_coeff ISY2-IOC24 285.000000000000000 1.680000000000000 """ if """ $(is_typelabel(bond,IOC24-ISY2)) """ then """ bond_coeff IOC24-ISY2 285.000000000000000 1.680000000000000 """ if """ $(is_typelabel(bond,IOY1-IHOK)) """ then """ bond_coeff IOY1-IHOK 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IHOK-IOY1)) """ then """ bond_coeff IHOK-IOY1 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IOY4-IHOK)) """ then """ bond_coeff IOY4-IHOK 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IHOK-IOY4)) """ then """ bond_coeff IHOK-IOY4 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IOY4-IHOY)) """ then """ bond_coeff IOY4-IHOY 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IHOY-IOY4)) """ then """ bond_coeff IHOY-IOY4 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IOY5-IHOK)) """ then """ bond_coeff IOY5-IHOK 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IHOK-IOY5)) """ then """ bond_coeff IHOK-IOY5 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IOY6-IHOK)) """ then """ bond_coeff IOY6-IHOK 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IHOK-IOY6)) """ then """ bond_coeff IHOK-IOY6 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IOY6-IHOY)) """ then """ bond_coeff IOY6-IHOY 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IHOY-IOY6)) """ then """ bond_coeff IHOY-IOY6 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IOY7-IHOY)) """ then """ bond_coeff IOY7-IHOY 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IHOY-IOY7)) """ then """ bond_coeff IHOY-IOY7 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IOY9-IHOY)) """ then """ bond_coeff IOY9-IHOY 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IHOY-IOY9)) """ then """ bond_coeff IHOY-IOY9 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,ISC4-IOC23)) """ then """ bond_coeff ISC4-IOC23 285.000000000000000 1.680000000000000 """ bond_coeff ISC4-IOC23 285.000000000000000 1.680000000000000 if """ $(is_typelabel(bond,IOC23-ISC4)) """ then """ bond_coeff IOC23-ISC4 285.000000000000000 1.680000000000000 """ if """ $(is_typelabel(bond,ISC4-IOC24)) """ then """ bond_coeff ISC4-IOC24 285.000000000000000 1.680000000000000 """ if """ $(is_typelabel(bond,IOC24-ISC4)) """ then """ bond_coeff IOC24-ISC4 285.000000000000000 1.680000000000000 """ if """ $(is_typelabel(bond,IOC23-IHOY)) """ then """ bond_coeff IOC23-IHOY 495.000000000000000 0.945000000000000 """ if """ $(is_typelabel(bond,IHOY-IOC23)) """ then """ bond_coeff IHOY-IOC23 495.000000000000000 0.945000000000000 """ if """ $(is_typelabel(bond,IOC24-IHOY)) """ then """ bond_coeff IOC24-IHOY 495.000000000000000 0.945000000000000 """ if """ $(is_typelabel(bond,IHOY-IOC24)) """ then """ bond_coeff IHOY-IOC24 495.000000000000000 0.945000000000000 """ if """ $(is_typelabel(bond,IOY2-IHOK)) """ then """ bond_coeff IOY2-IHOK 495.000000000000000 1.060000000000000 """ if """ $(is_typelabel(bond,IHOK-IOY2)) """ then """ bond_coeff IHOK-IOY2 495.000000000000000 1.060000000000000 """ if """ $(is_typelabel(bond,IOY3-IHOK)) """ then """ bond_coeff IOY3-IHOK 495.000000000000000 1.060000000000000 """ if """ $(is_typelabel(bond,IHOK-IOY3)) """ then """ bond_coeff IHOK-IOY3 495.000000000000000 1.060000000000000 """ if """ $(is_typelabel(bond,IOY8-IHOK)) """ then """ bond_coeff IOY8-IHOK 495.000000000000000 1.060000000000000 """ if """ $(is_typelabel(bond,IHOK-IOY8)) """ then """ bond_coeff IHOK-IOY8 495.000000000000000 1.060000000000000 """ if """ $(is_typelabel(bond,IOY7-IHOK)) """ then """ bond_coeff IOY7-IHOK 495.000000000000000 1.060000000000000 """ if """ $(is_typelabel(bond,IHOK-IOY7)) """ then """ bond_coeff IHOK-IOY7 495.000000000000000 1.060000000000000 """ if """ $(is_typelabel(bond,IOY9-IHOK)) """ then """ bond_coeff IOY9-IHOK 495.000000000000000 1.060000000000000 """ if """ $(is_typelabel(bond,IHOK-IOY9)) """ then """ bond_coeff IHOK-IOY9 495.000000000000000 1.060000000000000 """ if """ $(is_typelabel(bond,IOY1-IHOY)) """ then """ bond_coeff IOY1-IHOY 430.000000000000000 0.930000000000000 """ if """ $(is_typelabel(bond,IHOY-IOY1)) """ then """ bond_coeff IHOY-IOY1 430.000000000000000 0.930000000000000 """ if """ $(is_typelabel(bond,IOY2-IHOY)) """ then """ bond_coeff IOY2-IHOY 430.000000000000000 0.930000000000000 """ if """ $(is_typelabel(bond,IHOY-IOY2)) """ then """ bond_coeff IHOY-IOY2 430.000000000000000 0.930000000000000 """ if """ $(is_typelabel(bond,IOY3-IHOY)) """ then """ bond_coeff IOY3-IHOY 430.000000000000000 0.930000000000000 """ if """ $(is_typelabel(bond,IHOY-IOY3)) """ then """ bond_coeff IHOY-IOY3 430.000000000000000 0.930000000000000 """ if """ $(is_typelabel(bond,ISC1-IOC1)) """ then """ bond_coeff ISC1-IOC1 250.000000000000000 1.680000000000000 """ if """ $(is_typelabel(bond,IOC1-ISC1)) """ then """ bond_coeff IOC1-ISC1 250.000000000000000 1.680000000000000 """ if """ $(is_typelabel(bond,ISC2-IOC12)) """ then """ bond_coeff ISC2-IOC12 430.000000000000000 1.690000000000000 """ if """ $(is_typelabel(bond,IOC12-ISC2)) """ then """ bond_coeff IOC12-ISC2 430.000000000000000 1.690000000000000 """ if """ $(is_typelabel(bond,ISC2-IOC13)) """ then """ bond_coeff ISC2-IOC13 430.000000000000000 1.620000000000000 """ if """ $(is_typelabel(bond,IOC13-ISC2)) """ then """ bond_coeff IOC13-ISC2 430.000000000000000 1.620000000000000 """ if """ $(is_typelabel(bond,ISC2-IOC14)) """ then """ bond_coeff ISC2-IOC14 430.000000000000000 1.688000000000000 """ if """ $(is_typelabel(bond,IOC14-ISC2)) """ then """ bond_coeff IOC14-ISC2 430.000000000000000 1.688000000000000 """ if """ $(is_typelabel(bond,ISC3-IOC12)) """ then """ bond_coeff ISC3-IOC12 430.000000000000000 1.690000000000000 """ if """ $(is_typelabel(bond,IOC12-ISC3)) """ then """ bond_coeff IOC12-ISC3 430.000000000000000 1.690000000000000 """ if """ $(is_typelabel(bond,ISC3-IOC13)) """ then """ bond_coeff ISC3-IOC13 430.000000000000000 1.620000000000000 """ if """ $(is_typelabel(bond,IOC13-ISC3)) """ then """ bond_coeff IOC13-ISC3 430.000000000000000 1.620000000000000 """ if """ $(is_typelabel(bond,ISC3-IOC14)) """ then """ bond_coeff ISC3-IOC14 430.000000000000000 1.688000000000000 """ if """ $(is_typelabel(bond,IOC14-ISC3)) """ then """ bond_coeff IOC14-ISC3 430.000000000000000 1.688000000000000 """ if """ $(is_typelabel(bond,IS_AN-IOC11)) """ then """ bond_coeff IS_AN-IOC11 550.000000000000000 1.500000000000000 """ if """ $(is_typelabel(bond,IOC11-IS_AN)) """ then """ bond_coeff IOC11-IS_AN 550.000000000000000 1.500000000000000 """ if """ $(is_typelabel(bond,IAC1-IOC3)) """ then """ bond_coeff IAC1-IOC3 180.000000000000000 1.980000000000000 """ if """ $(is_typelabel(bond,IOC3-IAC1)) """ then """ bond_coeff IOC3-IAC1 180.000000000000000 1.980000000000000 """ if """ $(is_typelabel(bond,IAC1-IOC4)) """ then """ bond_coeff IAC1-IOC4 180.000000000000000 1.810000000000000 """ if """ $(is_typelabel(bond,IOC4-IAC1)) """ then """ bond_coeff IOC4-IAC1 180.000000000000000 1.810000000000000 """ if """ $(is_typelabel(bond,IAC2-IOC5)) """ then """ bond_coeff IAC2-IOC5 350.000000000000000 2.020000000000000 """ if """ $(is_typelabel(bond,IOC5-IAC2)) """ then """ bond_coeff IOC5-IAC2 350.000000000000000 2.020000000000000 """ if """ $(is_typelabel(bond,IAC2-IOC6)) """ then """ bond_coeff IAC2-IOC6 350.000000000000000 2.020000000000000 """ if """ $(is_typelabel(bond,IOC6-IAC2)) """ then """ bond_coeff IOC6-IAC2 350.000000000000000 2.020000000000000 """ if """ $(is_typelabel(bond,IAC2-IOC7)) """ then """ bond_coeff IAC2-IOC7 350.000000000000000 2.020000000000000 """ if """ $(is_typelabel(bond,IOC7-IAC2)) """ then """ bond_coeff IOC7-IAC2 350.000000000000000 2.020000000000000 """ if """ $(is_typelabel(bond,IAC2-IOC8)) """ then """ bond_coeff IAC2-IOC8 350.000000000000000 2.020000000000000 """ if """ $(is_typelabel(bond,IOC8-IAC2)) """ then """ bond_coeff IOC8-IAC2 350.000000000000000 2.020000000000000 """ if """ $(is_typelabel(bond,IAC2-IOC9)) """ then """ bond_coeff IAC2-IOC9 350.000000000000000 2.020000000000000 """ if """ $(is_typelabel(bond,IOC9-IAC2)) """ then """ bond_coeff IOC9-IAC2 350.000000000000000 2.020000000000000 """ if """ $(is_typelabel(bond,IAC2-IOC10)) """ then """ bond_coeff IAC2-IOC10 350.000000000000000 2.020000000000000 """ if """ $(is_typelabel(bond,IOC10-IAC2)) """ then """ bond_coeff IOC10-IAC2 350.000000000000000 2.020000000000000 """ if """ $(is_typelabel(bond,IOC4-IHOC)) """ then """ bond_coeff IOC4-IHOC 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IHOC-IOC4)) """ then """ bond_coeff IHOC-IOC4 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IOC5-IHOC)) """ then """ bond_coeff IOC5-IHOC 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IHOC-IOC5)) """ then """ bond_coeff IHOC-IOC5 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IOC6-IHOC)) """ then """ bond_coeff IOC6-IHOC 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IHOC-IOC6)) """ then """ bond_coeff IHOC-IOC6 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IOC7-IHOC)) """ then """ bond_coeff IOC7-IHOC 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IHOC-IOC7)) """ then """ bond_coeff IHOC-IOC7 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IOC8-IHOC)) """ then """ bond_coeff IOC8-IHOC 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IHOC-IOC8)) """ then """ bond_coeff IHOC-IOC8 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IOC9-IHOC)) """ then """ bond_coeff IOC9-IHOC 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IHOC-IOC9)) """ then """ bond_coeff IHOC-IOC9 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IOC10-IHOC)) """ then """ bond_coeff IOC10-IHOC 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IHOC-IOC10)) """ then """ bond_coeff IHOC-IOC10 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IOC14-IHOY)) """ then """ bond_coeff IOC14-IHOY 495.000000000000000 0.945000000000000 """ if """ $(is_typelabel(bond,IHOY-IOC14)) """ then """ bond_coeff IHOY-IOC14 495.000000000000000 0.945000000000000 """ if """ $(is_typelabel(bond,IPAP-IOAP1)) """ then """ bond_coeff IPAP-IOAP1 430.000000000000000 1.570000000000000 """ if """ $(is_typelabel(bond,IOAP1-IPAP)) """ then """ bond_coeff IOAP1-IPAP 430.000000000000000 1.570000000000000 """ if """ $(is_typelabel(bond,IOAP1-IHOP)) """ then """ bond_coeff IOAP1-IHOP 500.000000000000000 0.940000000000000 """ if """ $(is_typelabel(bond,IHOP-IOAP1)) """ then """ bond_coeff IHOP-IOAP1 500.000000000000000 0.940000000000000 """ if """ $(is_typelabel(bond,IOAP2-IHOP)) """ then """ bond_coeff IOAP2-IHOP 500.000000000000000 0.940000000000000 """ if """ $(is_typelabel(bond,IHOP-IOAP2)) """ then """ bond_coeff IHOP-IOAP2 500.000000000000000 0.940000000000000 """ if """ $(is_typelabel(bond,ICPEO-IOPEO)) """ then """ bond_coeff ICPEO-IOPEO 273.199999999999989 1.400000000000000 """ if """ $(is_typelabel(bond,IOPEO-ICPEO)) """ then """ bond_coeff IOPEO-ICPEO 273.199999999999989 1.400000000000000 """ if """ $(is_typelabel(bond,ICPEO-ICPEO)) """ then """ bond_coeff ICPEO-ICPEO 322.715800000000002 1.526000000000000 """ if """ $(is_typelabel(bond,ICPEO-IHPEO)) """ then """ bond_coeff ICPEO-IHPEO 340.617500000000007 1.090000000000000 """ if """ $(is_typelabel(bond,IHPEO-ICPEO)) """ then """ bond_coeff IHPEO-ICPEO 340.617500000000007 1.090000000000000 """ if """ $(is_typelabel(bond,ISCS-IOCS)) """ then """ bond_coeff ISCS-IOCS 380.000000000000000 1.505000000000000 """ if """ $(is_typelabel(bond,IOCS-ISCS)) """ then """ bond_coeff IOCS-ISCS 380.000000000000000 1.505000000000000 """ if """ $(is_typelabel(bond,IO_SC-IH_SC)) """ then """ bond_coeff IO_SC-IH_SC 540.633600000000001 0.960000000000000 """ if """ $(is_typelabel(bond,IH_SC-IO_SC)) """ then """ bond_coeff IH_SC-IO_SC 540.633600000000001 0.960000000000000 """ if """ $(is_typelabel(bond,IO2_SC-IH1O)) """ then """ bond_coeff IO2_SC-IH1O 552.000000000000000 0.957200000000000 """ if """ $(is_typelabel(bond,IH1O-IO2_SC)) """ then """ bond_coeff IH1O-IO2_SC 552.000000000000000 0.957200000000000 """ if """ $(is_typelabel(bond,IOC12-IHOY)) """ then """ bond_coeff IOC12-IHOY 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IHOY-IOC12)) """ then """ bond_coeff IHOY-IOC12 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,ISM1-IMO1)) """ then """ bond_coeff ISM1-IMO1 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,IMO1-ISM1)) """ then """ bond_coeff IMO1-ISM1 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,ISM2-IMO1)) """ then """ bond_coeff ISM2-IMO1 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,IMO1-ISM2)) """ then """ bond_coeff IMO1-ISM2 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,ISM3-IMO1)) """ then """ bond_coeff ISM3-IMO1 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,IMO1-ISM3)) """ then """ bond_coeff IMO1-ISM3 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,ISM4-IMO1)) """ then """ bond_coeff ISM4-IMO1 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,IMO1-ISM4)) """ then """ bond_coeff IMO1-ISM4 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,ISM1-IMO2)) """ then """ bond_coeff ISM1-IMO2 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,IMO2-ISM1)) """ then """ bond_coeff IMO2-ISM1 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,ISM2-IMO2)) """ then """ bond_coeff ISM2-IMO2 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,IMO2-ISM2)) """ then """ bond_coeff IMO2-ISM2 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,ISM3-IMO2)) """ then """ bond_coeff ISM3-IMO2 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,IMO2-ISM3)) """ then """ bond_coeff IMO2-ISM3 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,ISM4-IMO2)) """ then """ bond_coeff ISM4-IMO2 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,IMO2-ISM4)) """ then """ bond_coeff IMO2-ISM4 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,OCA2-IHOP)) """ then """ bond_coeff OCA2-IHOP 520.000000000000000 0.880000000000000 """ if """ $(is_typelabel(bond,IHOP-OCA2)) """ then """ bond_coeff IHOP-OCA2 520.000000000000000 0.880000000000000 """ if """ $(is_typelabel(bond,OMG2-IHOP)) """ then """ bond_coeff OMG2-IHOP 530.000000000000000 0.950000000000000 """ if """ $(is_typelabel(bond,IHOP-OMG2)) """ then """ bond_coeff IHOP-OMG2 530.000000000000000 0.950000000000000 """ if """ $(is_typelabel(bond,ONI2-IHOP)) """ then """ bond_coeff ONI2-IHOP 515.000000000000000 1.100000000000000 """ if """ $(is_typelabel(bond,IHOP-ONI2)) """ then """ bond_coeff IHOP-ONI2 515.000000000000000 1.100000000000000 """ if """ $(is_typelabel(bond,ICG1-ICG1)) """ then """ bond_coeff ICG1-ICG1 280.000000000000000 1.400000000000000 """ if """ $(is_typelabel(bond,ICG1-ICGE)) """ then """ bond_coeff ICG1-ICGE 400.000000000000000 0.600000000000000 """ if """ $(is_typelabel(bond,ICGE-ICG1)) """ then """ bond_coeff ICGE-ICG1 400.000000000000000 0.600000000000000 """ if """ $(is_typelabel(bond,ISW1-IW1)) """ then """ bond_coeff ISW1-IW1 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,IW1-ISW1)) """ then """ bond_coeff IW1-ISW1 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,ISW2-IW1)) """ then """ bond_coeff ISW2-IW1 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,IW1-ISW2)) """ then """ bond_coeff IW1-ISW2 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,ISW3-IW1)) """ then """ bond_coeff ISW3-IW1 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,IW1-ISW3)) """ then """ bond_coeff IW1-ISW3 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,ISW4-IW1)) """ then """ bond_coeff ISW4-IW1 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,IW1-ISW4)) """ then """ bond_coeff IW1-ISW4 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,ISW1-IW2)) """ then """ bond_coeff ISW1-IW2 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,IW2-ISW1)) """ then """ bond_coeff IW2-ISW1 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,ISW2-IW2)) """ then """ bond_coeff ISW2-IW2 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,IW2-ISW2)) """ then """ bond_coeff IW2-ISW2 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,ISW3-IW2)) """ then """ bond_coeff ISW3-IW2 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,IW2-ISW3)) """ then """ bond_coeff IW2-ISW3 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,ISW4-IW2)) """ then """ bond_coeff ISW4-IW2 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,IW2-ISW4)) """ then """ bond_coeff IW2-ISW4 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,H2G-H2G)) """ then """ bond_coeff H2G-H2G 350.000000000000000 0.741400000000000 """ if """ $(is_typelabel(bond,N2G-N2G)) """ then """ bond_coeff N2G-N2G 1595.000000000000000 1.097700000000000 """ if """ $(is_typelabel(bond,O2G-O2G)) """ then """ bond_coeff O2G-O2G 820.200000000000045 1.207400000000000 """ if """ $(is_typelabel(bond,COO-OCO1)) """ then """ bond_coeff COO-OCO1 500.000000000000000 2.050000000000000 """ if """ $(is_typelabel(bond,OCO1-COO)) """ then """ bond_coeff OCO1-COO 500.000000000000000 2.050000000000000 """ if """ $(is_typelabel(bond,COO-OCO2)) """ then """ bond_coeff COO-OCO2 500.000000000000000 2.050000000000000 """ if """ $(is_typelabel(bond,OCO2-COO)) """ then """ bond_coeff OCO2-COO 500.000000000000000 2.050000000000000 """ if """ $(is_typelabel(angle,IAU-ST-AUL)) """ then """ angle_coeff IAU-ST-AUL 110.000000000000000 91.299999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,AUL-ST-IAU)) """ then """ angle_coeff AUL-ST-IAU 110.000000000000000 91.299999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ST-AUL-ST)) """ then """ angle_coeff ST-AUL-ST 110.000000000000000 172.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,AUL-ST-AUL)) """ then """ angle_coeff AUL-ST-AUL 110.000000000000000 100.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY4-IAY1)) """ then """ angle_coeff ISY1-IOY4-IAY1 170.000000000000000 127.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY4-ISY1)) """ then """ angle_coeff IAY1-IOY4-ISY1 170.000000000000000 127.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY4-IMY1)) """ then """ angle_coeff ISY1-IOY4-IMY1 170.000000000000000 127.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY4-ISY1)) """ then """ angle_coeff IMY1-IOY4-ISY1 170.000000000000000 127.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY4-IAY2)) """ then """ angle_coeff ISY1-IOY4-IAY2 170.000000000000000 123.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY4-ISY1)) """ then """ angle_coeff IAY2-IOY4-ISY1 170.000000000000000 123.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY7-IAY1)) """ then """ angle_coeff ISY1-IOY7-IAY1 170.000000000000000 123.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY7-ISY1)) """ then """ angle_coeff IAY1-IOY7-ISY1 170.000000000000000 123.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY7-IMY1)) """ then """ angle_coeff ISY1-IOY7-IMY1 170.000000000000000 123.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY7-ISY1)) """ then """ angle_coeff IMY1-IOY7-ISY1 170.000000000000000 123.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY7-IAY2)) """ then """ angle_coeff ISY1-IOY7-IAY2 170.000000000000000 127.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY7-ISY1)) """ then """ angle_coeff IAY2-IOY7-ISY1 170.000000000000000 127.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT1-IOY4-IAY1)) """ then """ angle_coeff IAYT1-IOY4-IAY1 170.000000000000000 127.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY4-IAYT1)) """ then """ angle_coeff IAY1-IOY4-IAYT1 170.000000000000000 127.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT1-IOY4-IMY1)) """ then """ angle_coeff IAYT1-IOY4-IMY1 170.000000000000000 127.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY4-IAYT1)) """ then """ angle_coeff IMY1-IOY4-IAYT1 170.000000000000000 127.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT1-IOY4-IAY2)) """ then """ angle_coeff IAYT1-IOY4-IAY2 170.000000000000000 123.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY4-IAYT1)) """ then """ angle_coeff IAY2-IOY4-IAYT1 170.000000000000000 123.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT1-IOY7-IAY1)) """ then """ angle_coeff IAYT1-IOY7-IAY1 170.000000000000000 123.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY7-IAYT1)) """ then """ angle_coeff IAY1-IOY7-IAYT1 170.000000000000000 123.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT1-IOY7-IMY1)) """ then """ angle_coeff IAYT1-IOY7-IMY1 170.000000000000000 123.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY7-IAYT1)) """ then """ angle_coeff IMY1-IOY7-IAYT1 170.000000000000000 123.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT1-IOY7-IAY2)) """ then """ angle_coeff IAYT1-IOY7-IAY2 170.000000000000000 127.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY7-IAYT1)) """ then """ angle_coeff IAY2-IOY7-IAYT1 170.000000000000000 127.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOY5-IAY1)) """ then """ angle_coeff ISY2-IOY5-IAY1 170.000000000000000 123.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY5-ISY2)) """ then """ angle_coeff IAY1-IOY5-ISY2 170.000000000000000 123.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOY5-IMY1)) """ then """ angle_coeff ISY2-IOY5-IMY1 170.000000000000000 123.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY5-ISY2)) """ then """ angle_coeff IMY1-IOY5-ISY2 170.000000000000000 123.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOY5-IAY2)) """ then """ angle_coeff ISY2-IOY5-IAY2 170.000000000000000 127.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY5-ISY2)) """ then """ angle_coeff IAY2-IOY5-ISY2 170.000000000000000 127.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOY8-IAY1)) """ then """ angle_coeff ISY2-IOY8-IAY1 170.000000000000000 127.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY8-ISY2)) """ then """ angle_coeff IAY1-IOY8-ISY2 170.000000000000000 127.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOY8-IMY1)) """ then """ angle_coeff ISY2-IOY8-IMY1 170.000000000000000 127.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY8-ISY2)) """ then """ angle_coeff IMY1-IOY8-ISY2 170.000000000000000 127.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOY8-IAY2)) """ then """ angle_coeff ISY2-IOY8-IAY2 170.000000000000000 123.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY8-ISY2)) """ then """ angle_coeff IAY2-IOY8-ISY2 170.000000000000000 123.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT2-IOY5-IAY1)) """ then """ angle_coeff IAYT2-IOY5-IAY1 170.000000000000000 123.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY5-IAYT2)) """ then """ angle_coeff IAY1-IOY5-IAYT2 170.000000000000000 123.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT2-IOY5-IMY1)) """ then """ angle_coeff IAYT2-IOY5-IMY1 170.000000000000000 123.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY5-IAYT2)) """ then """ angle_coeff IMY1-IOY5-IAYT2 170.000000000000000 123.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT2-IOY5-IAY2)) """ then """ angle_coeff IAYT2-IOY5-IAY2 170.000000000000000 127.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY5-IAYT2)) """ then """ angle_coeff IAY2-IOY5-IAYT2 170.000000000000000 127.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT2-IOY8-IAY1)) """ then """ angle_coeff IAYT2-IOY8-IAY1 170.000000000000000 127.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY8-IAYT2)) """ then """ angle_coeff IAY1-IOY8-IAYT2 170.000000000000000 127.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT2-IOY8-IMY1)) """ then """ angle_coeff IAYT2-IOY8-IMY1 170.000000000000000 127.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY8-IAYT2)) """ then """ angle_coeff IMY1-IOY8-IAYT2 170.000000000000000 127.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT2-IOY8-IAY2)) """ then """ angle_coeff IAYT2-IOY8-IAY2 170.000000000000000 123.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY8-IAYT2)) """ then """ angle_coeff IAY2-IOY8-IAYT2 170.000000000000000 123.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY4-IAY2)) """ then """ angle_coeff IAY1-IOY4-IAY2 170.000000000000000 101.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY4-IAY1)) """ then """ angle_coeff IAY2-IOY4-IAY1 170.000000000000000 101.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY5-IAY2)) """ then """ angle_coeff IAY1-IOY5-IAY2 170.000000000000000 101.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY5-IAY1)) """ then """ angle_coeff IAY2-IOY5-IAY1 170.000000000000000 101.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY6-IAY2)) """ then """ angle_coeff IAY1-IOY6-IAY2 170.000000000000000 103.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY6-IAY1)) """ then """ angle_coeff IAY2-IOY6-IAY1 170.000000000000000 103.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY7-IAY2)) """ then """ angle_coeff IAY1-IOY7-IAY2 170.000000000000000 101.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY7-IAY1)) """ then """ angle_coeff IAY2-IOY7-IAY1 170.000000000000000 101.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY8-IAY2)) """ then """ angle_coeff IAY1-IOY8-IAY2 170.000000000000000 101.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY8-IAY1)) """ then """ angle_coeff IAY2-IOY8-IAY1 170.000000000000000 101.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY9-IAY2)) """ then """ angle_coeff IAY1-IOY9-IAY2 170.000000000000000 103.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY9-IAY1)) """ then """ angle_coeff IAY2-IOY9-IAY1 170.000000000000000 103.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY4-IAY2)) """ then """ angle_coeff IMY1-IOY4-IAY2 170.000000000000000 101.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY4-IMY1)) """ then """ angle_coeff IAY2-IOY4-IMY1 170.000000000000000 101.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY5-IAY2)) """ then """ angle_coeff IMY1-IOY5-IAY2 170.000000000000000 101.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY5-IMY1)) """ then """ angle_coeff IAY2-IOY5-IMY1 170.000000000000000 101.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY6-IAY2)) """ then """ angle_coeff IMY1-IOY6-IAY2 170.000000000000000 103.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY6-IMY1)) """ then """ angle_coeff IAY2-IOY6-IMY1 170.000000000000000 103.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY7-IAY2)) """ then """ angle_coeff IMY1-IOY7-IAY2 170.000000000000000 101.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY7-IMY1)) """ then """ angle_coeff IAY2-IOY7-IMY1 170.000000000000000 101.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY8-IAY2)) """ then """ angle_coeff IMY1-IOY8-IAY2 170.000000000000000 101.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY8-IMY1)) """ then """ angle_coeff IAY2-IOY8-IMY1 170.000000000000000 101.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY9-IAY2)) """ then """ angle_coeff IMY1-IOY9-IAY2 170.000000000000000 103.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY9-IMY1)) """ then """ angle_coeff IAY2-IOY9-IMY1 170.000000000000000 103.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY1-ISY2)) """ then """ angle_coeff ISY1-IOY1-ISY2 170.000000000000000 128.800000000000011 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOY1-ISY1)) """ then """ angle_coeff ISY2-IOY1-ISY1 170.000000000000000 128.800000000000011 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY2-ISY2)) """ then """ angle_coeff ISY1-IOY2-ISY2 170.000000000000000 139.900000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOY2-ISY1)) """ then """ angle_coeff ISY2-IOY2-ISY1 170.000000000000000 139.900000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY3-ISY2)) """ then """ angle_coeff ISY1-IOY3-ISY2 170.000000000000000 128.199999999999989 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOY3-ISY1)) """ then """ angle_coeff ISY2-IOY3-ISY1 170.000000000000000 128.199999999999989 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT1-IOY1-ISY2)) """ then """ angle_coeff IAYT1-IOY1-ISY2 170.000000000000000 128.800000000000011 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOY1-IAYT1)) """ then """ angle_coeff ISY2-IOY1-IAYT1 170.000000000000000 128.800000000000011 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT1-IOY2-ISY2)) """ then """ angle_coeff IAYT1-IOY2-ISY2 170.000000000000000 139.900000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOY2-IAYT1)) """ then """ angle_coeff ISY2-IOY2-IAYT1 170.000000000000000 139.900000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT1-IOY3-ISY2)) """ then """ angle_coeff IAYT1-IOY3-ISY2 170.000000000000000 128.199999999999989 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOY3-IAYT1)) """ then """ angle_coeff ISY2-IOY3-IAYT1 170.000000000000000 128.199999999999989 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT2-IOY1-ISY1)) """ then """ angle_coeff IAYT2-IOY1-ISY1 170.000000000000000 128.800000000000011 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY1-IAYT2)) """ then """ angle_coeff ISY1-IOY1-IAYT2 170.000000000000000 128.800000000000011 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT2-IOY2-ISY1)) """ then """ angle_coeff IAYT2-IOY2-ISY1 170.000000000000000 139.900000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY2-IAYT2)) """ then """ angle_coeff ISY1-IOY2-IAYT2 170.000000000000000 139.900000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT2-IOY3-ISY1)) """ then """ angle_coeff IAYT2-IOY3-ISY1 170.000000000000000 128.199999999999989 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY3-IAYT2)) """ then """ angle_coeff ISY1-IOY3-IAYT2 170.000000000000000 128.199999999999989 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-ISY1-IOY2)) """ then """ angle_coeff IOY1-ISY1-IOY2 170.000000000000000 110.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-ISY1-IOY1)) """ then """ angle_coeff IOY2-ISY1-IOY1 170.000000000000000 110.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-ISY1-IOY3)) """ then """ angle_coeff IOY2-ISY1-IOY3 170.000000000000000 106.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-ISY1-IOY2)) """ then """ angle_coeff IOY3-ISY1-IOY2 170.000000000000000 106.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-ISY1-IOY1)) """ then """ angle_coeff IOY3-ISY1-IOY1 170.000000000000000 107.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-ISY1-IOY3)) """ then """ angle_coeff IOY1-ISY1-IOY3 170.000000000000000 107.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-ISY1-IOY4)) """ then """ angle_coeff IOY1-ISY1-IOY4 170.000000000000000 110.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-ISY1-IOY1)) """ then """ angle_coeff IOY4-ISY1-IOY1 170.000000000000000 110.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-ISY1-IOY4)) """ then """ angle_coeff IOY2-ISY1-IOY4 170.000000000000000 112.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-ISY1-IOY2)) """ then """ angle_coeff IOY4-ISY1-IOY2 170.000000000000000 112.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-ISY1-IOY4)) """ then """ angle_coeff IOY3-ISY1-IOY4 170.000000000000000 110.299999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-ISY1-IOY3)) """ then """ angle_coeff IOY4-ISY1-IOY3 170.000000000000000 110.299999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-ISY1-IOY7)) """ then """ angle_coeff IOY1-ISY1-IOY7 170.000000000000000 110.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-ISY1-IOY1)) """ then """ angle_coeff IOY7-ISY1-IOY1 170.000000000000000 110.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-ISY1-IOY7)) """ then """ angle_coeff IOY2-ISY1-IOY7 170.000000000000000 112.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-ISY1-IOY2)) """ then """ angle_coeff IOY7-ISY1-IOY2 170.000000000000000 112.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-ISY1-IOY7)) """ then """ angle_coeff IOY3-ISY1-IOY7 170.000000000000000 110.299999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-ISY1-IOY3)) """ then """ angle_coeff IOY7-ISY1-IOY3 170.000000000000000 110.299999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-IAYT1-IOY2)) """ then """ angle_coeff IOY1-IAYT1-IOY2 170.000000000000000 110.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-IAYT1-IOY1)) """ then """ angle_coeff IOY2-IAYT1-IOY1 170.000000000000000 110.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-IAYT1-IOY3)) """ then """ angle_coeff IOY2-IAYT1-IOY3 170.000000000000000 106.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-IAYT1-IOY2)) """ then """ angle_coeff IOY3-IAYT1-IOY2 170.000000000000000 106.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-IAYT1-IOY1)) """ then """ angle_coeff IOY3-IAYT1-IOY1 170.000000000000000 107.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-IAYT1-IOY3)) """ then """ angle_coeff IOY1-IAYT1-IOY3 170.000000000000000 107.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-IAYT1-IOY4)) """ then """ angle_coeff IOY1-IAYT1-IOY4 170.000000000000000 110.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-IAYT1-IOY1)) """ then """ angle_coeff IOY4-IAYT1-IOY1 170.000000000000000 110.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-IAYT1-IOY4)) """ then """ angle_coeff IOY2-IAYT1-IOY4 170.000000000000000 112.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-IAYT1-IOY2)) """ then """ angle_coeff IOY4-IAYT1-IOY2 170.000000000000000 112.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-IAYT1-IOY4)) """ then """ angle_coeff IOY3-IAYT1-IOY4 170.000000000000000 110.299999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-IAYT1-IOY3)) """ then """ angle_coeff IOY4-IAYT1-IOY3 170.000000000000000 110.299999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-IAYT1-IOY7)) """ then """ angle_coeff IOY1-IAYT1-IOY7 170.000000000000000 110.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-IAYT1-IOY1)) """ then """ angle_coeff IOY7-IAYT1-IOY1 170.000000000000000 110.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-IAYT1-IOY7)) """ then """ angle_coeff IOY2-IAYT1-IOY7 170.000000000000000 112.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-IAYT1-IOY2)) """ then """ angle_coeff IOY7-IAYT1-IOY2 170.000000000000000 112.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-IAYT1-IOY7)) """ then """ angle_coeff IOY3-IAYT1-IOY7 170.000000000000000 110.299999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-IAYT1-IOY3)) """ then """ angle_coeff IOY7-IAYT1-IOY3 170.000000000000000 110.299999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-ISY2-IOY2)) """ then """ angle_coeff IOY1-ISY2-IOY2 170.000000000000000 107.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-ISY2-IOY1)) """ then """ angle_coeff IOY2-ISY2-IOY1 170.000000000000000 107.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-ISY2-IOY3)) """ then """ angle_coeff IOY2-ISY2-IOY3 170.000000000000000 109.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-ISY2-IOY2)) """ then """ angle_coeff IOY3-ISY2-IOY2 170.000000000000000 109.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-ISY2-IOY1)) """ then """ angle_coeff IOY3-ISY2-IOY1 170.000000000000000 107.299999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-ISY2-IOY3)) """ then """ angle_coeff IOY1-ISY2-IOY3 170.000000000000000 107.299999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-ISY2-IOY5)) """ then """ angle_coeff IOY1-ISY2-IOY5 170.000000000000000 110.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-ISY2-IOY1)) """ then """ angle_coeff IOY5-ISY2-IOY1 170.000000000000000 110.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-ISY2-IOY5)) """ then """ angle_coeff IOY2-ISY2-IOY5 170.000000000000000 112.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-ISY2-IOY2)) """ then """ angle_coeff IOY5-ISY2-IOY2 170.000000000000000 112.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-ISY2-IOY5)) """ then """ angle_coeff IOY3-ISY2-IOY5 170.000000000000000 110.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-ISY2-IOY3)) """ then """ angle_coeff IOY5-ISY2-IOY3 170.000000000000000 110.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-ISY2-IOY8)) """ then """ angle_coeff IOY1-ISY2-IOY8 170.000000000000000 110.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-ISY2-IOY1)) """ then """ angle_coeff IOY8-ISY2-IOY1 170.000000000000000 110.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-ISY2-IOY8)) """ then """ angle_coeff IOY2-ISY2-IOY8 170.000000000000000 112.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-ISY2-IOY2)) """ then """ angle_coeff IOY8-ISY2-IOY2 170.000000000000000 112.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-ISY2-IOY8)) """ then """ angle_coeff IOY3-ISY2-IOY8 170.000000000000000 110.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-ISY2-IOY3)) """ then """ angle_coeff IOY8-ISY2-IOY3 170.000000000000000 110.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-IAYT2-IOY2)) """ then """ angle_coeff IOY1-IAYT2-IOY2 170.000000000000000 107.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-IAYT2-IOY1)) """ then """ angle_coeff IOY2-IAYT2-IOY1 170.000000000000000 107.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-IAYT2-IOY3)) """ then """ angle_coeff IOY2-IAYT2-IOY3 170.000000000000000 109.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-IAYT2-IOY2)) """ then """ angle_coeff IOY3-IAYT2-IOY2 170.000000000000000 109.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-IAYT2-IOY1)) """ then """ angle_coeff IOY3-IAYT2-IOY1 170.000000000000000 107.299999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-IAYT2-IOY3)) """ then """ angle_coeff IOY1-IAYT2-IOY3 170.000000000000000 107.299999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-IAYT2-IOY5)) """ then """ angle_coeff IOY1-IAYT2-IOY5 170.000000000000000 110.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-IAYT2-IOY1)) """ then """ angle_coeff IOY5-IAYT2-IOY1 170.000000000000000 110.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-IAYT2-IOY5)) """ then """ angle_coeff IOY2-IAYT2-IOY5 170.000000000000000 112.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-IAYT2-IOY2)) """ then """ angle_coeff IOY5-IAYT2-IOY2 170.000000000000000 112.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-IAYT2-IOY5)) """ then """ angle_coeff IOY3-IAYT2-IOY5 170.000000000000000 110.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-IAYT2-IOY3)) """ then """ angle_coeff IOY5-IAYT2-IOY3 170.000000000000000 110.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-IAYT2-IOY8)) """ then """ angle_coeff IOY1-IAYT2-IOY8 170.000000000000000 110.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-IAYT2-IOY1)) """ then """ angle_coeff IOY8-IAYT2-IOY1 170.000000000000000 110.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-IAYT2-IOY8)) """ then """ angle_coeff IOY2-IAYT2-IOY8 170.000000000000000 112.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-IAYT2-IOY2)) """ then """ angle_coeff IOY8-IAYT2-IOY2 170.000000000000000 112.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-IAYT2-IOY8)) """ then """ angle_coeff IOY3-IAYT2-IOY8 170.000000000000000 110.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-IAYT2-IOY3)) """ then """ angle_coeff IOY8-IAYT2-IOY3 170.000000000000000 110.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-IAY1-IOY5)) """ then """ angle_coeff IOY4-IAY1-IOY5 170.000000000000000 92.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-IAY1-IOY4)) """ then """ angle_coeff IOY5-IAY1-IOY4 170.000000000000000 92.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-IAY1-IOY6)) """ then """ angle_coeff IOY4-IAY1-IOY6 170.000000000000000 92.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY6-IAY1-IOY4)) """ then """ angle_coeff IOY6-IAY1-IOY4 170.000000000000000 92.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-IAY1-IOY7)) """ then """ angle_coeff IOY4-IAY1-IOY7 170.000000000000000 78.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-IAY1-IOY4)) """ then """ angle_coeff IOY7-IAY1-IOY4 170.000000000000000 78.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-IAY1-IOY8)) """ then """ angle_coeff IOY4-IAY1-IOY8 170.000000000000000 98.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-IAY1-IOY4)) """ then """ angle_coeff IOY8-IAY1-IOY4 170.000000000000000 98.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-IAY1-IOY9)) """ then """ angle_coeff IOY4-IAY1-IOY9 170.000000000000000 167.099999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY9-IAY1-IOY4)) """ then """ angle_coeff IOY9-IAY1-IOY4 170.000000000000000 167.099999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-IAY1-IOY6)) """ then """ angle_coeff IOY5-IAY1-IOY6 170.000000000000000 94.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY6-IAY1-IOY5)) """ then """ angle_coeff IOY6-IAY1-IOY5 170.000000000000000 94.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-IAY1-IOY7)) """ then """ angle_coeff IOY5-IAY1-IOY7 170.000000000000000 166.699999999999989 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-IAY1-IOY5)) """ then """ angle_coeff IOY7-IAY1-IOY5 170.000000000000000 166.699999999999989 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-IAY1-IOY8)) """ then """ angle_coeff IOY5-IAY1-IOY8 170.000000000000000 78.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-IAY1-IOY5)) """ then """ angle_coeff IOY8-IAY1-IOY5 170.000000000000000 78.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-IAY1-IOY9)) """ then """ angle_coeff IOY5-IAY1-IOY9 170.000000000000000 95.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY9-IAY1-IOY5)) """ then """ angle_coeff IOY9-IAY1-IOY5 170.000000000000000 95.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY6-IAY1-IOY7)) """ then """ angle_coeff IOY6-IAY1-IOY7 170.000000000000000 95.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-IAY1-IOY6)) """ then """ angle_coeff IOY7-IAY1-IOY6 170.000000000000000 95.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY6-IMY1-IOY7)) """ then """ angle_coeff IOY6-IMY1-IOY7 170.000000000000000 95.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-IMY1-IOY6)) """ then """ angle_coeff IOY7-IMY1-IOY6 170.000000000000000 95.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY6-IAY1-IOY8)) """ then """ angle_coeff IOY6-IAY1-IOY8 170.000000000000000 167.300000000000011 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-IAY1-IOY6)) """ then """ angle_coeff IOY8-IAY1-IOY6 170.000000000000000 167.300000000000011 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY6-IAY1-IOY9)) """ then """ angle_coeff IOY6-IAY1-IOY9 170.000000000000000 77.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY9-IAY1-IOY6)) """ then """ angle_coeff IOY9-IAY1-IOY6 170.000000000000000 77.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY9-IAY1-IOY9)) """ then """ angle_coeff IOY9-IAY1-IOY9 170.000000000000000 77.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-IMY1-IOY5)) """ then """ angle_coeff IOY4-IMY1-IOY5 170.000000000000000 92.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-IMY1-IOY4)) """ then """ angle_coeff IOY5-IMY1-IOY4 170.000000000000000 92.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-IMY1-IOY6)) """ then """ angle_coeff IOY4-IMY1-IOY6 170.000000000000000 92.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY6-IMY1-IOY4)) """ then """ angle_coeff IOY6-IMY1-IOY4 170.000000000000000 92.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-IMY1-IOY7)) """ then """ angle_coeff IOY4-IMY1-IOY7 170.000000000000000 78.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-IMY1-IOY4)) """ then """ angle_coeff IOY7-IMY1-IOY4 170.000000000000000 78.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-IMY1-IOY8)) """ then """ angle_coeff IOY4-IMY1-IOY8 170.000000000000000 98.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-IMY1-IOY4)) """ then """ angle_coeff IOY8-IMY1-IOY4 170.000000000000000 98.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-IMY1-IOY9)) """ then """ angle_coeff IOY4-IMY1-IOY9 170.000000000000000 167.099999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY9-IMY1-IOY4)) """ then """ angle_coeff IOY9-IMY1-IOY4 170.000000000000000 167.099999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-IMY1-IOY6)) """ then """ angle_coeff IOY5-IMY1-IOY6 170.000000000000000 94.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY6-IMY1-IOY5)) """ then """ angle_coeff IOY6-IMY1-IOY5 170.000000000000000 94.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-IMY1-IOY7)) """ then """ angle_coeff IOY5-IMY1-IOY7 170.000000000000000 166.699999999999989 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-IMY1-IOY5)) """ then """ angle_coeff IOY7-IMY1-IOY5 170.000000000000000 166.699999999999989 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-IMY1-IOY8)) """ then """ angle_coeff IOY5-IMY1-IOY8 170.000000000000000 78.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-IMY1-IOY5)) """ then """ angle_coeff IOY8-IMY1-IOY5 170.000000000000000 78.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-IMY1-IOY9)) """ then """ angle_coeff IOY5-IMY1-IOY9 170.000000000000000 95.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY9-IMY1-IOY5)) """ then """ angle_coeff IOY9-IMY1-IOY5 170.000000000000000 95.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY6-IMY1-IOY8)) """ then """ angle_coeff IOY6-IMY1-IOY8 170.000000000000000 167.300000000000011 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-IMY1-IOY6)) """ then """ angle_coeff IOY8-IMY1-IOY6 170.000000000000000 167.300000000000011 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY6-IMY1-IOY9)) """ then """ angle_coeff IOY6-IMY1-IOY9 170.000000000000000 77.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY9-IMY1-IOY6)) """ then """ angle_coeff IOY9-IMY1-IOY6 170.000000000000000 77.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY9-IMY1-IOY9)) """ then """ angle_coeff IOY9-IMY1-IOY9 170.000000000000000 77.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY9-IAY2-IOY9)) """ then """ angle_coeff IOY9-IAY2-IOY9 170.000000000000000 77.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-IAY1-IOY8)) """ then """ angle_coeff IOY7-IAY1-IOY8 170.000000000000000 92.900000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-IAY1-IOY7)) """ then """ angle_coeff IOY8-IAY1-IOY7 170.000000000000000 92.900000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-IAY1-IOY9)) """ then """ angle_coeff IOY7-IAY1-IOY9 170.000000000000000 94.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY9-IAY1-IOY7)) """ then """ angle_coeff IOY9-IAY1-IOY7 170.000000000000000 94.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-IAY1-IOY9)) """ then """ angle_coeff IOY8-IAY1-IOY9 170.000000000000000 92.900000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY9-IAY1-IOY8)) """ then """ angle_coeff IOY9-IAY1-IOY8 170.000000000000000 92.900000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-IMY1-IOY8)) """ then """ angle_coeff IOY7-IMY1-IOY8 170.000000000000000 92.900000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-IMY1-IOY7)) """ then """ angle_coeff IOY8-IMY1-IOY7 170.000000000000000 92.900000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-IMY1-IOY9)) """ then """ angle_coeff IOY7-IMY1-IOY9 170.000000000000000 94.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY9-IMY1-IOY7)) """ then """ angle_coeff IOY9-IMY1-IOY7 170.000000000000000 94.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-IMY1-IOY9)) """ then """ angle_coeff IOY8-IMY1-IOY9 170.000000000000000 92.900000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY9-IMY1-IOY8)) """ then """ angle_coeff IOY9-IMY1-IOY8 170.000000000000000 92.900000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-IAY2-IOY5)) """ then """ angle_coeff IOY4-IAY2-IOY5 170.000000000000000 92.900000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-IAY2-IOY4)) """ then """ angle_coeff IOY5-IAY2-IOY4 170.000000000000000 92.900000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-IAY2-IOY6)) """ then """ angle_coeff IOY4-IAY2-IOY6 170.000000000000000 94.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY6-IAY2-IOY4)) """ then """ angle_coeff IOY6-IAY2-IOY4 170.000000000000000 94.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-IAY2-IOY7)) """ then """ angle_coeff IOY4-IAY2-IOY7 170.000000000000000 78.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-IAY2-IOY4)) """ then """ angle_coeff IOY7-IAY2-IOY4 170.000000000000000 78.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-IAY2-IOY8)) """ then """ angle_coeff IOY4-IAY2-IOY8 170.000000000000000 166.699999999999989 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-IAY2-IOY4)) """ then """ angle_coeff IOY8-IAY2-IOY4 170.000000000000000 166.699999999999989 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-IAY2-IOY9)) """ then """ angle_coeff IOY4-IAY2-IOY9 170.000000000000000 95.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY9-IAY2-IOY4)) """ then """ angle_coeff IOY9-IAY2-IOY4 170.000000000000000 95.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-IAY2-IOY6)) """ then """ angle_coeff IOY5-IAY2-IOY6 170.000000000000000 92.900000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY6-IAY2-IOY5)) """ then """ angle_coeff IOY6-IAY2-IOY5 170.000000000000000 92.900000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-IAY2-IOY7)) """ then """ angle_coeff IOY5-IAY2-IOY7 170.000000000000000 98.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-IAY2-IOY5)) """ then """ angle_coeff IOY7-IAY2-IOY5 170.000000000000000 98.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-IAY2-IOY8)) """ then """ angle_coeff IOY5-IAY2-IOY8 170.000000000000000 78.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-IAY2-IOY5)) """ then """ angle_coeff IOY8-IAY2-IOY5 170.000000000000000 78.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-IAY2-IOY9)) """ then """ angle_coeff IOY5-IAY2-IOY9 170.000000000000000 167.300000000000011 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY9-IAY2-IOY5)) """ then """ angle_coeff IOY9-IAY2-IOY5 170.000000000000000 167.300000000000011 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY6-IAY2-IOY7)) """ then """ angle_coeff IOY6-IAY2-IOY7 170.000000000000000 167.099999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-IAY2-IOY6)) """ then """ angle_coeff IOY7-IAY2-IOY6 170.000000000000000 167.099999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY6-IAY2-IOY8)) """ then """ angle_coeff IOY6-IAY2-IOY8 170.000000000000000 95.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-IAY2-IOY6)) """ then """ angle_coeff IOY8-IAY2-IOY6 170.000000000000000 95.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY6-IAY2-IOY9)) """ then """ angle_coeff IOY6-IAY2-IOY9 170.000000000000000 77.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY9-IAY2-IOY6)) """ then """ angle_coeff IOY9-IAY2-IOY6 170.000000000000000 77.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-IAY2-IOY8)) """ then """ angle_coeff IOY7-IAY2-IOY8 170.000000000000000 92.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-IAY2-IOY7)) """ then """ angle_coeff IOY8-IAY2-IOY7 170.000000000000000 92.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-IAY2-IOY9)) """ then """ angle_coeff IOY7-IAY2-IOY9 170.000000000000000 92.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY9-IAY2-IOY7)) """ then """ angle_coeff IOY9-IAY2-IOY7 170.000000000000000 92.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-IAY2-IOY9)) """ then """ angle_coeff IOY8-IAY2-IOY9 170.000000000000000 94.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY9-IAY2-IOY8)) """ then """ angle_coeff IOY9-IAY2-IOY8 170.000000000000000 94.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY2-IAYT2)) """ then """ angle_coeff IHOK-IOY2-IAYT2 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT2-IOY2-IHOK)) """ then """ angle_coeff IAYT2-IOY2-IHOK 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY6-IAY1)) """ then """ angle_coeff IHOY-IOY6-IAY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY6-IHOY)) """ then """ angle_coeff IAY1-IOY6-IHOY 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY6-IMY1)) """ then """ angle_coeff IHOY-IOY6-IMY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY6-IHOY)) """ then """ angle_coeff IMY1-IOY6-IHOY 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY6-IAY2)) """ then """ angle_coeff IHOY-IOY6-IAY2 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY6-IHOY)) """ then """ angle_coeff IAY2-IOY6-IHOY 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY9-IAY1)) """ then """ angle_coeff IHOY-IOY9-IAY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY9-IHOY)) """ then """ angle_coeff IAY1-IOY9-IHOY 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY9-IMY1)) """ then """ angle_coeff IHOY-IOY9-IMY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY9-IHOY)) """ then """ angle_coeff IMY1-IOY9-IHOY 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY9-IAY2)) """ then """ angle_coeff IHOY-IOY9-IAY2 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY9-IHOY)) """ then """ angle_coeff IAY2-IOY9-IHOY 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY4-IAY1)) """ then """ angle_coeff IHOK-IOY4-IAY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY4-IHOK)) """ then """ angle_coeff IAY1-IOY4-IHOK 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY4-IMY1)) """ then """ angle_coeff IHOK-IOY4-IMY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY4-IHOK)) """ then """ angle_coeff IMY1-IOY4-IHOK 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY4-IAY2)) """ then """ angle_coeff IHOY-IOY4-IAY2 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY4-IHOY)) """ then """ angle_coeff IAY2-IOY4-IHOY 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY4-IAY2)) """ then """ angle_coeff IHOK-IOY4-IAY2 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY4-IHOK)) """ then """ angle_coeff IAY2-IOY4-IHOK 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY5-IAY1)) """ then """ angle_coeff IHOK-IOY5-IAY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY5-IHOK)) """ then """ angle_coeff IAY1-IOY5-IHOK 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY5-IMY1)) """ then """ angle_coeff IHOK-IOY5-IMY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY5-IHOK)) """ then """ angle_coeff IMY1-IOY5-IHOK 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY5-IAY2)) """ then """ angle_coeff IHOK-IOY5-IAY2 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY5-IHOK)) """ then """ angle_coeff IAY2-IOY5-IHOK 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY6-IAY1)) """ then """ angle_coeff IHOK-IOY6-IAY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY6-IHOK)) """ then """ angle_coeff IAY1-IOY6-IHOK 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY8-IAY1)) """ then """ angle_coeff IHOY-IOY8-IAY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY8-IHOY)) """ then """ angle_coeff IAY1-IOY8-IHOY 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY5-IAY1)) """ then """ angle_coeff IHOY-IOY5-IAY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY5-IHOY)) """ then """ angle_coeff IAY1-IOY5-IHOY 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY6-IMY1)) """ then """ angle_coeff IHOK-IOY6-IMY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY6-IHOK)) """ then """ angle_coeff IMY1-IOY6-IHOK 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY8-IMY1)) """ then """ angle_coeff IHOY-IOY8-IMY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY8-IHOY)) """ then """ angle_coeff IMY1-IOY8-IHOY 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY5-IMY1)) """ then """ angle_coeff IHOY-IOY5-IMY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY5-IHOY)) """ then """ angle_coeff IMY1-IOY5-IHOY 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY6-IAY2)) """ then """ angle_coeff IHOK-IOY6-IAY2 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY6-IHOK)) """ then """ angle_coeff IAY2-IOY6-IHOK 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY8-IAY1)) """ then """ angle_coeff IHOK-IOY8-IAY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY8-IHOK)) """ then """ angle_coeff IAY1-IOY8-IHOK 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY9-IAY1)) """ then """ angle_coeff IHOK-IOY9-IAY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY9-IHOK)) """ then """ angle_coeff IAY1-IOY9-IHOK 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY8-IMY1)) """ then """ angle_coeff IHOK-IOY8-IMY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY8-IHOK)) """ then """ angle_coeff IMY1-IOY8-IHOK 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY9-IMY1)) """ then """ angle_coeff IHOK-IOY9-IMY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY9-IHOK)) """ then """ angle_coeff IMY1-IOY9-IHOK 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY9-IAY2)) """ then """ angle_coeff IHOK-IOY9-IAY2 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY9-IHOK)) """ then """ angle_coeff IAY2-IOY9-IHOK 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY7-IAY1)) """ then """ angle_coeff IHOK-IOY7-IAY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY7-IHOK)) """ then """ angle_coeff IAY1-IOY7-IHOK 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY7-IMY1)) """ then """ angle_coeff IHOK-IOY7-IMY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY7-IHOK)) """ then """ angle_coeff IMY1-IOY7-IHOK 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY7-IAY2)) """ then """ angle_coeff IHOK-IOY7-IAY2 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY7-IHOK)) """ then """ angle_coeff IAY2-IOY7-IHOK 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY7-IHOY)) """ then """ angle_coeff IAY2-IOY7-IHOY 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY7-IAY2)) """ then """ angle_coeff IHOY-IOY7-IAY2 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY4-IHOY)) """ then """ angle_coeff IAY1-IOY4-IHOY 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY4-IAY1)) """ then """ angle_coeff IHOY-IOY4-IAY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY4-IHOY)) """ then """ angle_coeff IMY1-IOY4-IHOY 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY4-IMY1)) """ then """ angle_coeff IHOY-IOY4-IMY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY7-IAY1)) """ then """ angle_coeff IHOY-IOY7-IAY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY7-IHOY)) """ then """ angle_coeff IAY1-IOY7-IHOY 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY7-IMY1)) """ then """ angle_coeff IHOY-IOY7-IMY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY7-IHOY)) """ then """ angle_coeff IMY1-IOY7-IHOY 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOC24-ISY1)) """ then """ angle_coeff IHOY-IOC24-ISY1 50.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOC24-IHOY)) """ then """ angle_coeff ISY1-IOC24-IHOY 50.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOC24-ISY2)) """ then """ angle_coeff IHOY-IOC24-ISY2 50.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOC24-IHOY)) """ then """ angle_coeff ISY2-IOC24-IHOY 50.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOC24-IAYT1)) """ then """ angle_coeff IHOY-IOC24-IAYT1 50.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT1-IOC24-IHOY)) """ then """ angle_coeff IAYT1-IOC24-IHOY 50.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOC24-IAYT2)) """ then """ angle_coeff IHOY-IOC24-IAYT2 50.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT2-IOC24-IHOY)) """ then """ angle_coeff IAYT2-IOC24-IHOY 50.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY1-IOY1)) """ then """ angle_coeff IOC24-ISY1-IOY1 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-ISY1-IOC24)) """ then """ angle_coeff IOY1-ISY1-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY1-IOY2)) """ then """ angle_coeff IOC24-ISY1-IOY2 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-ISY1-IOC24)) """ then """ angle_coeff IOY2-ISY1-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY1-IOY3)) """ then """ angle_coeff IOC24-ISY1-IOY3 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-ISY1-IOC24)) """ then """ angle_coeff IOY3-ISY1-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY1-IOY4)) """ then """ angle_coeff IOC24-ISY1-IOY4 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-ISY1-IOC24)) """ then """ angle_coeff IOY4-ISY1-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY1-IOY7)) """ then """ angle_coeff IOC24-ISY1-IOY7 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-ISY1-IOC24)) """ then """ angle_coeff IOY7-ISY1-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY2-IOY1)) """ then """ angle_coeff IOC24-ISY2-IOY1 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-ISY2-IOC24)) """ then """ angle_coeff IOY1-ISY2-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY2-IOY2)) """ then """ angle_coeff IOC24-ISY2-IOY2 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-ISY2-IOC24)) """ then """ angle_coeff IOY2-ISY2-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY2-IOY3)) """ then """ angle_coeff IOC24-ISY2-IOY3 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-ISY2-IOC24)) """ then """ angle_coeff IOY3-ISY2-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY2-IOY5)) """ then """ angle_coeff IOC24-ISY2-IOY5 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-ISY2-IOC24)) """ then """ angle_coeff IOY5-ISY2-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY2-IOY8)) """ then """ angle_coeff IOC24-ISY2-IOY8 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-ISY2-IOC24)) """ then """ angle_coeff IOY8-ISY2-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-IAYT1-IOY1)) """ then """ angle_coeff IOC24-IAYT1-IOY1 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-IAYT1-IOC24)) """ then """ angle_coeff IOY1-IAYT1-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-IAYT1-IOY2)) """ then """ angle_coeff IOC24-IAYT1-IOY2 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-IAYT1-IOC24)) """ then """ angle_coeff IOY2-IAYT1-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-IAYT1-IOY3)) """ then """ angle_coeff IOC24-IAYT1-IOY3 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-IAYT1-IOC24)) """ then """ angle_coeff IOY3-IAYT1-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-IAYT1-IOY4)) """ then """ angle_coeff IOC24-IAYT1-IOY4 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-IAYT1-IOC24)) """ then """ angle_coeff IOY4-IAYT1-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-IAYT1-IOY7)) """ then """ angle_coeff IOC24-IAYT1-IOY7 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-IAYT1-IOC24)) """ then """ angle_coeff IOY7-IAYT1-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-IAYT2-IOY1)) """ then """ angle_coeff IOC24-IAYT2-IOY1 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-IAYT2-IOC24)) """ then """ angle_coeff IOY1-IAYT2-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-IAYT2-IOY2)) """ then """ angle_coeff IOC24-IAYT2-IOY2 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-IAYT2-IOC24)) """ then """ angle_coeff IOY2-IAYT2-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-IAYT2-IOY3)) """ then """ angle_coeff IOC24-IAYT2-IOY3 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-IAYT2-IOC24)) """ then """ angle_coeff IOY3-IAYT2-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-IAYT2-IOY5)) """ then """ angle_coeff IOC24-IAYT2-IOY5 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-IAYT2-IOC24)) """ then """ angle_coeff IOY5-IAYT2-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-IAYT2-IOY8)) """ then """ angle_coeff IOC24-IAYT2-IOY8 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-IAYT2-IOC24)) """ then """ angle_coeff IOY8-IAYT2-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY1-IOC24)) """ then """ angle_coeff IOC24-ISY1-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY2-IOC24)) """ then """ angle_coeff IOC24-ISY2-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-IAYT1-IOC24)) """ then """ angle_coeff IOC24-IAYT1-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-IAYT2-IOC24)) """ then """ angle_coeff IOC24-IAYT2-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC23-ISC4-IOC23)) """ then """ angle_coeff IOC23-ISC4-IOC23 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ angle_coeff IOC23-ISC4-IOC23 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 if """ $(is_typelabel(angle,IOC24-ISC4-IOC24)) """ then """ angle_coeff IOC24-ISC4-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC23-ISC4-IOC24)) """ then """ angle_coeff IOC23-ISC4-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISC4-IOC23)) """ then """ angle_coeff IOC24-ISC4-IOC23 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISC4-IOC23-ISC4)) """ then """ angle_coeff ISC4-IOC23-ISC4 100.000000000000000 149.000000000000000 0.000000000000000 0.000000000000000 """ angle_coeff ISC4-IOC23-ISC4 100.000000000000000 149.000000000000000 0.000000000000000 0.000000000000000 if """ $(is_typelabel(angle,ISC4-IOC24-ISC4)) """ then """ angle_coeff ISC4-IOC24-ISC4 100.000000000000000 149.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISC4-IOC23-IHOY)) """ then """ angle_coeff ISC4-IOC23-IHOY 50.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOC23-ISC4)) """ then """ angle_coeff IHOY-IOC23-ISC4 50.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISC4-IOC24-IHOY)) """ then """ angle_coeff ISC4-IOC24-IHOY 50.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOC24-ISC4)) """ then """ angle_coeff IHOY-IOC24-ISC4 50.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-ISY1-IOC24)) """ then """ angle_coeff IOY5-ISY1-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY1-IOY5)) """ then """ angle_coeff IOC24-ISY1-IOY5 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY6-ISY1-IOC24)) """ then """ angle_coeff IOY6-ISY1-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY1-IOY6)) """ then """ angle_coeff IOC24-ISY1-IOY6 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-ISY1-IOC24)) """ then """ angle_coeff IOY8-ISY1-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY1-IOY8)) """ then """ angle_coeff IOC24-ISY1-IOY8 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY9-ISY1-IOC24)) """ then """ angle_coeff IOY9-ISY1-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY1-IOY9)) """ then """ angle_coeff IOC24-ISY1-IOY9 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-ISY2-IOC24)) """ then """ angle_coeff IOY4-ISY2-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY2-IOY4)) """ then """ angle_coeff IOC24-ISY2-IOY4 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY6-ISY2-IOC24)) """ then """ angle_coeff IOY6-ISY2-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY2-IOY6)) """ then """ angle_coeff IOC24-ISY2-IOY6 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-ISY2-IOC24)) """ then """ angle_coeff IOY7-ISY2-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY2-IOY7)) """ then """ angle_coeff IOC24-ISY2-IOY7 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY9-ISY2-IOC24)) """ then """ angle_coeff IOY9-ISY2-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY2-IOY9)) """ then """ angle_coeff IOC24-ISY2-IOY9 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY1-IHOY)) """ then """ angle_coeff ISY1-IOY1-IHOY 170.000000000000000 131.419999999999987 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY1-ISY1)) """ then """ angle_coeff IHOY-IOY1-ISY1 170.000000000000000 131.419999999999987 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY2-IHOY)) """ then """ angle_coeff ISY1-IOY2-IHOY 170.000000000000000 144.680000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY2-ISY1)) """ then """ angle_coeff IHOY-IOY2-ISY1 170.000000000000000 144.680000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY3-IHOY)) """ then """ angle_coeff ISY1-IOY3-IHOY 170.000000000000000 131.530000000000001 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY3-ISY1)) """ then """ angle_coeff IHOY-IOY3-ISY1 170.000000000000000 131.530000000000001 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOY1-IHOY)) """ then """ angle_coeff ISY2-IOY1-IHOY 170.000000000000000 131.419999999999987 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY1-ISY2)) """ then """ angle_coeff IHOY-IOY1-ISY2 170.000000000000000 131.419999999999987 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOY2-IHOY)) """ then """ angle_coeff ISY2-IOY2-IHOY 170.000000000000000 144.680000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY2-ISY2)) """ then """ angle_coeff IHOY-IOY2-ISY2 170.000000000000000 144.680000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOY3-IHOY)) """ then """ angle_coeff ISY2-IOY3-IHOY 170.000000000000000 131.520000000000010 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY3-ISY2)) """ then """ angle_coeff IHOY-IOY3-ISY2 170.000000000000000 131.520000000000010 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT2-IOY2-IHOY)) """ then """ angle_coeff IAYT2-IOY2-IHOY 170.000000000000000 139.860000000000014 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY2-IAYT2)) """ then """ angle_coeff IHOY-IOY2-IAYT2 170.000000000000000 139.860000000000014 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY2-IHOK)) """ then """ angle_coeff ISY1-IOY2-IHOK 170.000000000000000 151.009999999999991 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY2-ISY1)) """ then """ angle_coeff IHOK-IOY2-ISY1 170.000000000000000 151.009999999999991 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY3-IHOK)) """ then """ angle_coeff ISY1-IOY3-IHOK 170.000000000000000 138.873600000000010 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY3-ISY1)) """ then """ angle_coeff IHOK-IOY3-ISY1 170.000000000000000 138.873600000000010 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOY1-IHOK)) """ then """ angle_coeff ISY2-IOY1-IHOK 170.000000000000000 120.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY1-ISY2)) """ then """ angle_coeff IHOK-IOY1-ISY2 170.000000000000000 120.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOY3-IHOK)) """ then """ angle_coeff ISY2-IOY3-IHOK 170.000000000000000 120.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY3-ISY2)) """ then """ angle_coeff IHOK-IOY3-ISY2 170.000000000000000 120.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOY2-IHOK)) """ then """ angle_coeff ISY2-IOY2-IHOK 170.000000000000000 151.006000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY2-ISY2)) """ then """ angle_coeff IHOK-IOY2-ISY2 170.000000000000000 151.006000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY1-IHOK)) """ then """ angle_coeff ISY1-IOY1-IHOK 170.000000000000000 129.849999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY1-ISY1)) """ then """ angle_coeff IHOK-IOY1-ISY1 170.000000000000000 129.849999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC1-ISC1-IOC1)) """ then """ angle_coeff IOC1-ISC1-IOC1 160.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC3-IAC1-IOC3)) """ then """ angle_coeff IOC3-IAC1-IOC3 110.000000000000000 111.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAC1-IOC3-IAC1)) """ then """ angle_coeff IAC1-IOC3-IAC1 110.000000000000000 156.699999999999989 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC3-IAC1-IOC4)) """ then """ angle_coeff IOC3-IAC1-IOC4 110.000000000000000 105.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC4-IAC1-IOC3)) """ then """ angle_coeff IOC4-IAC1-IOC3 110.000000000000000 105.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC4-IAC1-IOC4)) """ then """ angle_coeff IOC4-IAC1-IOC4 110.000000000000000 121.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC5-IAC2-IOC6)) """ then """ angle_coeff IOC5-IAC2-IOC6 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC6-IAC2-IOC5)) """ then """ angle_coeff IOC6-IAC2-IOC5 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC5-IAC2-IOC7)) """ then """ angle_coeff IOC5-IAC2-IOC7 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC7-IAC2-IOC5)) """ then """ angle_coeff IOC7-IAC2-IOC5 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC5-IAC2-IOC8)) """ then """ angle_coeff IOC5-IAC2-IOC8 80.000000000000000 180.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC8-IAC2-IOC5)) """ then """ angle_coeff IOC8-IAC2-IOC5 80.000000000000000 180.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC5-IAC2-IOC9)) """ then """ angle_coeff IOC5-IAC2-IOC9 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC9-IAC2-IOC5)) """ then """ angle_coeff IOC9-IAC2-IOC5 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC5-IAC2-IOC10)) """ then """ angle_coeff IOC5-IAC2-IOC10 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC10-IAC2-IOC5)) """ then """ angle_coeff IOC10-IAC2-IOC5 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC6-IAC2-IOC7)) """ then """ angle_coeff IOC6-IAC2-IOC7 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC7-IAC2-IOC6)) """ then """ angle_coeff IOC7-IAC2-IOC6 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC6-IAC2-IOC8)) """ then """ angle_coeff IOC6-IAC2-IOC8 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC8-IAC2-IOC6)) """ then """ angle_coeff IOC8-IAC2-IOC6 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC6-IAC2-IOC9)) """ then """ angle_coeff IOC6-IAC2-IOC9 80.000000000000000 180.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC9-IAC2-IOC6)) """ then """ angle_coeff IOC9-IAC2-IOC6 80.000000000000000 180.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC6-IAC2-IOC10)) """ then """ angle_coeff IOC6-IAC2-IOC10 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC10-IAC2-IOC6)) """ then """ angle_coeff IOC10-IAC2-IOC6 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC7-IAC2-IOC8)) """ then """ angle_coeff IOC7-IAC2-IOC8 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC8-IAC2-IOC7)) """ then """ angle_coeff IOC8-IAC2-IOC7 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC7-IAC2-IOC9)) """ then """ angle_coeff IOC7-IAC2-IOC9 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC9-IAC2-IOC7)) """ then """ angle_coeff IOC9-IAC2-IOC7 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC7-IAC2-IOC10)) """ then """ angle_coeff IOC7-IAC2-IOC10 80.000000000000000 180.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC10-IAC2-IOC7)) """ then """ angle_coeff IOC10-IAC2-IOC7 80.000000000000000 180.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC8-IAC2-IOC9)) """ then """ angle_coeff IOC8-IAC2-IOC9 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC9-IAC2-IOC8)) """ then """ angle_coeff IOC9-IAC2-IOC8 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC8-IAC2-IOC10)) """ then """ angle_coeff IOC8-IAC2-IOC10 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC10-IAC2-IOC8)) """ then """ angle_coeff IOC10-IAC2-IOC8 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC9-IAC2-IOC10)) """ then """ angle_coeff IOC9-IAC2-IOC10 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC10-IAC2-IOC9)) """ then """ angle_coeff IOC10-IAC2-IOC9 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAC2-IOC5-IHOC)) """ then """ angle_coeff IAC2-IOC5-IHOC 40.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOC-IOC5-IAC2)) """ then """ angle_coeff IHOC-IOC5-IAC2 40.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAC2-IOC6-IHOC)) """ then """ angle_coeff IAC2-IOC6-IHOC 40.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOC-IOC6-IAC2)) """ then """ angle_coeff IHOC-IOC6-IAC2 40.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAC2-IOC7-IHOC)) """ then """ angle_coeff IAC2-IOC7-IHOC 40.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOC-IOC7-IAC2)) """ then """ angle_coeff IHOC-IOC7-IAC2 40.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAC2-IOC8-IHOC)) """ then """ angle_coeff IAC2-IOC8-IHOC 40.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOC-IOC8-IAC2)) """ then """ angle_coeff IHOC-IOC8-IAC2 40.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAC2-IOC9-IHOC)) """ then """ angle_coeff IAC2-IOC9-IHOC 40.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOC-IOC9-IAC2)) """ then """ angle_coeff IHOC-IOC9-IAC2 40.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAC2-IOC10-IHOC)) """ then """ angle_coeff IAC2-IOC10-IHOC 40.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOC-IOC10-IAC2)) """ then """ angle_coeff IHOC-IOC10-IAC2 40.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC11-IS_AN-IOC11)) """ then """ angle_coeff IOC11-IS_AN-IOC11 130.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOC-IOC4-IAC1)) """ then """ angle_coeff IHOC-IOC4-IAC1 40.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAC1-IOC4-IHOC)) """ then """ angle_coeff IAC1-IOC4-IHOC 40.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISC2-IOC12-ISC2)) """ then """ angle_coeff ISC2-IOC12-ISC2 170.000000000000000 144.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISC2-IOC12-ISC3)) """ then """ angle_coeff ISC2-IOC12-ISC3 170.000000000000000 139.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISC3-IOC12-ISC2)) """ then """ angle_coeff ISC3-IOC12-ISC2 170.000000000000000 139.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISC3-IOC12-ISC3)) """ then """ angle_coeff ISC3-IOC12-ISC3 170.000000000000000 174.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISC3-IOC14-IHOY)) """ then """ angle_coeff ISC3-IOC14-IHOY 50.000000000000000 125.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOC14-ISC3)) """ then """ angle_coeff IHOY-IOC14-ISC3 50.000000000000000 125.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC12-ISC2-IOC12)) """ then """ angle_coeff IOC12-ISC2-IOC12 170.000000000000000 100.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC12-ISC2-IOC13)) """ then """ angle_coeff IOC12-ISC2-IOC13 170.000000000000000 111.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC13-ISC2-IOC12)) """ then """ angle_coeff IOC13-ISC2-IOC12 170.000000000000000 111.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC12-ISC3-IOC12)) """ then """ angle_coeff IOC12-ISC3-IOC12 170.000000000000000 107.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC12-ISC3-IOC14)) """ then """ angle_coeff IOC12-ISC3-IOC14 170.000000000000000 111.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC14-ISC3-IOC12)) """ then """ angle_coeff IOC14-ISC3-IOC12 170.000000000000000 111.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC13-ISC2-IOC13)) """ then """ angle_coeff IOC13-ISC2-IOC13 170.000000000000000 112.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOAP1-IPAP-IOAP1)) """ then """ angle_coeff IOAP1-IPAP-IOAP1 125.000000000000000 109.469999999999999 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOP-IOAP1-IPAP)) """ then """ angle_coeff IHOP-IOAP1-IPAP 50.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IPAP-IOAP1-IHOP)) """ then """ angle_coeff IPAP-IOAP1-IHOP 50.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOPEO-ICPEO-ICPEO)) """ then """ angle_coeff IOPEO-ICPEO-ICPEO 70.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ICPEO-ICPEO-IOPEO)) """ then """ angle_coeff ICPEO-ICPEO-IOPEO 70.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOPEO-ICPEO-IHPEO)) """ then """ angle_coeff IOPEO-ICPEO-IHPEO 57.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHPEO-ICPEO-IOPEO)) """ then """ angle_coeff IHPEO-ICPEO-IOPEO 57.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHPEO-ICPEO-IHPEO)) """ then """ angle_coeff IHPEO-ICPEO-IHPEO 39.500000000000000 106.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ICPEO-ICPEO-IHPEO)) """ then """ angle_coeff ICPEO-ICPEO-IHPEO 44.399999999999999 110.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHPEO-ICPEO-ICPEO)) """ then """ angle_coeff IHPEO-ICPEO-ICPEO 44.399999999999999 110.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ICPEO-IOPEO-ICPEO)) """ then """ angle_coeff ICPEO-IOPEO-ICPEO 60.000000000000000 107.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOCS-ISCS-IOCS)) """ then """ angle_coeff IOCS-ISCS-IOCS 170.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IH_SC-IO_SC-IH_SC)) """ then """ angle_coeff IH_SC-IO_SC-IH_SC 50.000000000000000 104.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IH1O-IO2_SC-IH1O)) """ then """ angle_coeff IH1O-IO2_SC-IH1O 46.649999999999999 104.519999999999996 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC13-ISC2-IOC14)) """ then """ angle_coeff IOC13-ISC2-IOC14 170.000000000000000 111.739999999999995 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC14-ISC2-IOC13)) """ then """ angle_coeff IOC14-ISC2-IOC13 170.000000000000000 111.739999999999995 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC12-ISC2-IOC14)) """ then """ angle_coeff IOC12-ISC2-IOC14 170.000000000000000 101.019999999999996 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC14-ISC2-IOC12)) """ then """ angle_coeff IOC14-ISC2-IOC12 170.000000000000000 101.019999999999996 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISC2-IOC14-IHOY)) """ then """ angle_coeff ISC2-IOC14-IHOY 50.000000000000000 136.150000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOC14-ISC2)) """ then """ angle_coeff IHOY-IOC14-ISC2 50.000000000000000 136.150000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC14-ISC3-IOC14)) """ then """ angle_coeff IOC14-ISC3-IOC14 170.000000000000000 110.980000000000004 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISC2-IOC12-IHOY)) """ then """ angle_coeff ISC2-IOC12-IHOY 170.000000000000000 140.104099999999988 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOC12-ISC2)) """ then """ angle_coeff IHOY-IOC12-ISC2 170.000000000000000 140.104099999999988 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISC3-IOC12-IHOY)) """ then """ angle_coeff ISC3-IOC12-IHOY 170.000000000000000 135.330000000000013 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOC12-ISC3)) """ then """ angle_coeff IHOY-IOC12-ISC3 170.000000000000000 135.330000000000013 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM1-IMO1-ISM1)) """ then """ angle_coeff ISM1-IMO1-ISM1 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM1-IMO1-ISM2)) """ then """ angle_coeff ISM1-IMO1-ISM2 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM2-IMO1-ISM1)) """ then """ angle_coeff ISM2-IMO1-ISM1 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM1-IMO1-ISM3)) """ then """ angle_coeff ISM1-IMO1-ISM3 0.000000000000000 78.379999999999995 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM3-IMO1-ISM1)) """ then """ angle_coeff ISM3-IMO1-ISM1 0.000000000000000 78.379999999999995 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM1-IMO1-ISM4)) """ then """ angle_coeff ISM1-IMO1-ISM4 0.000000000000000 134.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM4-IMO1-ISM1)) """ then """ angle_coeff ISM4-IMO1-ISM1 0.000000000000000 134.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM1-IMO2-ISM1)) """ then """ angle_coeff ISM1-IMO2-ISM1 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM1-IMO2-ISM2)) """ then """ angle_coeff ISM1-IMO2-ISM2 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM2-IMO2-ISM1)) """ then """ angle_coeff ISM2-IMO2-ISM1 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM1-IMO2-ISM3)) """ then """ angle_coeff ISM1-IMO2-ISM3 0.000000000000000 78.379999999999995 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM3-IMO2-ISM1)) """ then """ angle_coeff ISM3-IMO2-ISM1 0.000000000000000 78.379999999999995 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM1-IMO2-ISM4)) """ then """ angle_coeff ISM1-IMO2-ISM4 0.000000000000000 134.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM4-IMO2-ISM1)) """ then """ angle_coeff ISM4-IMO2-ISM1 0.000000000000000 134.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM2-IMO1-ISM2)) """ then """ angle_coeff ISM2-IMO1-ISM2 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM2-IMO1-ISM3)) """ then """ angle_coeff ISM2-IMO1-ISM3 0.000000000000000 134.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM3-IMO1-ISM2)) """ then """ angle_coeff ISM3-IMO1-ISM2 0.000000000000000 134.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM2-IMO1-ISM4)) """ then """ angle_coeff ISM2-IMO1-ISM4 0.000000000000000 78.379999999999995 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM4-IMO1-ISM2)) """ then """ angle_coeff ISM4-IMO1-ISM2 0.000000000000000 78.379999999999995 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM2-IMO2-ISM2)) """ then """ angle_coeff ISM2-IMO2-ISM2 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM2-IMO2-ISM3)) """ then """ angle_coeff ISM2-IMO2-ISM3 0.000000000000000 134.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM3-IMO2-ISM2)) """ then """ angle_coeff ISM3-IMO2-ISM2 0.000000000000000 134.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM2-IMO2-ISM4)) """ then """ angle_coeff ISM2-IMO2-ISM4 0.000000000000000 78.379999999999995 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM4-IMO2-ISM2)) """ then """ angle_coeff ISM4-IMO2-ISM2 0.000000000000000 78.379999999999995 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM3-IMO1-ISM3)) """ then """ angle_coeff ISM3-IMO1-ISM3 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM3-IMO1-ISM4)) """ then """ angle_coeff ISM3-IMO1-ISM4 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM4-IMO1-ISM3)) """ then """ angle_coeff ISM4-IMO1-ISM3 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM3-IMO2-ISM3)) """ then """ angle_coeff ISM3-IMO2-ISM3 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM3-IMO2-ISM4)) """ then """ angle_coeff ISM3-IMO2-ISM4 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM4-IMO2-ISM3)) """ then """ angle_coeff ISM4-IMO2-ISM3 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM4-IMO1-ISM4)) """ then """ angle_coeff ISM4-IMO1-ISM4 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM4-IMO2-ISM4)) """ then """ angle_coeff ISM4-IMO2-ISM4 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO1-ISM1-IMO2)) """ then """ angle_coeff IMO1-ISM1-IMO2 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO2-ISM1-IMO1)) """ then """ angle_coeff IMO2-ISM1-IMO1 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO1-ISM2-IMO2)) """ then """ angle_coeff IMO1-ISM2-IMO2 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO2-ISM2-IMO1)) """ then """ angle_coeff IMO2-ISM2-IMO1 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO1-ISM3-IMO2)) """ then """ angle_coeff IMO1-ISM3-IMO2 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO2-ISM3-IMO1)) """ then """ angle_coeff IMO2-ISM3-IMO1 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO1-ISM4-IMO2)) """ then """ angle_coeff IMO1-ISM4-IMO2 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO2-ISM4-IMO1)) """ then """ angle_coeff IMO2-ISM4-IMO1 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO1-ISM1-IMO1)) """ then """ angle_coeff IMO1-ISM1-IMO1 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO1-ISM2-IMO1)) """ then """ angle_coeff IMO1-ISM2-IMO1 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO1-ISM3-IMO1)) """ then """ angle_coeff IMO1-ISM3-IMO1 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO1-ISM4-IMO1)) """ then """ angle_coeff IMO1-ISM4-IMO1 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO2-ISM1-IMO2)) """ then """ angle_coeff IMO2-ISM1-IMO2 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO2-ISM2-IMO2)) """ then """ angle_coeff IMO2-ISM2-IMO2 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO2-ISM3-IMO2)) """ then """ angle_coeff IMO2-ISM3-IMO2 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO2-ISM4-IMO2)) """ then """ angle_coeff IMO2-ISM4-IMO2 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ICG1-ICG1-ICG1)) """ then """ angle_coeff ICG1-ICG1-ICG1 60.000000000000000 120.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ICG1-ICG1-ICGE)) """ then """ angle_coeff ICG1-ICG1-ICGE 50.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ICGE-ICG1-ICG1)) """ then """ angle_coeff ICGE-ICG1-ICG1 50.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ICGE-ICG1-ICGE)) """ then """ angle_coeff ICGE-ICG1-ICGE 50.000000000000000 180.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW1-IW1-ISW1)) """ then """ angle_coeff ISW1-IW1-ISW1 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW1-IW1-ISW2)) """ then """ angle_coeff ISW1-IW1-ISW2 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW2-IW1-ISW1)) """ then """ angle_coeff ISW2-IW1-ISW1 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW1-IW1-ISW3)) """ then """ angle_coeff ISW1-IW1-ISW3 0.000000000000000 81.591999999999999 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW3-IW1-ISW1)) """ then """ angle_coeff ISW3-IW1-ISW1 0.000000000000000 81.591999999999999 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW1-IW1-ISW4)) """ then """ angle_coeff ISW1-IW1-ISW4 1.500000000000000 135.516999999999996 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW4-IW1-ISW1)) """ then """ angle_coeff ISW4-IW1-ISW1 1.500000000000000 135.516999999999996 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW1-IW2-ISW2)) """ then """ angle_coeff ISW1-IW2-ISW2 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW2-IW2-ISW1)) """ then """ angle_coeff ISW2-IW2-ISW1 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW1-IW2-ISW3)) """ then """ angle_coeff ISW1-IW2-ISW3 1.500000000000000 81.591999999999999 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW3-IW2-ISW1)) """ then """ angle_coeff ISW3-IW2-ISW1 1.500000000000000 81.591999999999999 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW1-IW2-ISW4)) """ then """ angle_coeff ISW1-IW2-ISW4 1.500000000000000 135.516999999999996 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW4-IW2-ISW1)) """ then """ angle_coeff ISW4-IW2-ISW1 1.500000000000000 135.516999999999996 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW2-IW1-ISW3)) """ then """ angle_coeff ISW2-IW1-ISW3 1.500000000000000 135.516999999999996 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW3-IW1-ISW2)) """ then """ angle_coeff ISW3-IW1-ISW2 1.500000000000000 135.516999999999996 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW2-IW1-ISW4)) """ then """ angle_coeff ISW2-IW1-ISW4 1.500000000000000 81.591999999999999 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW4-IW1-ISW2)) """ then """ angle_coeff ISW4-IW1-ISW2 1.500000000000000 81.591999999999999 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW2-IW2-ISW2)) """ then """ angle_coeff ISW2-IW2-ISW2 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW2-IW2-ISW3)) """ then """ angle_coeff ISW2-IW2-ISW3 1.500000000000000 135.516999999999996 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW3-IW2-ISW2)) """ then """ angle_coeff ISW3-IW2-ISW2 1.500000000000000 135.516999999999996 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW2-IW2-ISW4)) """ then """ angle_coeff ISW2-IW2-ISW4 0.000000000000000 81.591999999999999 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW4-IW2-ISW2)) """ then """ angle_coeff ISW4-IW2-ISW2 0.000000000000000 81.591999999999999 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW3-IW1-ISW3)) """ then """ angle_coeff ISW3-IW1-ISW3 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW3-IW1-ISW4)) """ then """ angle_coeff ISW3-IW1-ISW4 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW4-IW1-ISW3)) """ then """ angle_coeff ISW4-IW1-ISW3 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW3-IW2-ISW4)) """ then """ angle_coeff ISW3-IW2-ISW4 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW4-IW2-ISW3)) """ then """ angle_coeff ISW4-IW2-ISW3 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW4-IW2-ISW4)) """ then """ angle_coeff ISW4-IW2-ISW4 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW1-ISW1-IW2)) """ then """ angle_coeff IW1-ISW1-IW2 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW2-ISW1-IW1)) """ then """ angle_coeff IW2-ISW1-IW1 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW1-ISW2-IW2)) """ then """ angle_coeff IW1-ISW2-IW2 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW2-ISW2-IW1)) """ then """ angle_coeff IW2-ISW2-IW1 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW1-ISW3-IW2)) """ then """ angle_coeff IW1-ISW3-IW2 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW2-ISW3-IW1)) """ then """ angle_coeff IW2-ISW3-IW1 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW1-ISW4-IW2)) """ then """ angle_coeff IW1-ISW4-IW2 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW2-ISW4-IW1)) """ then """ angle_coeff IW2-ISW4-IW1 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW1-ISW1-IW1)) """ then """ angle_coeff IW1-ISW1-IW1 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW1-ISW2-IW1)) """ then """ angle_coeff IW1-ISW2-IW1 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW1-ISW3-IW1)) """ then """ angle_coeff IW1-ISW3-IW1 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW1-ISW4-IW1)) """ then """ angle_coeff IW1-ISW4-IW1 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW2-ISW1-IW2)) """ then """ angle_coeff IW2-ISW1-IW2 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW2-ISW2-IW2)) """ then """ angle_coeff IW2-ISW2-IW2 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW2-ISW3-IW2)) """ then """ angle_coeff IW2-ISW3-IW2 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW2-ISW4-IW2)) """ then """ angle_coeff IW2-ISW4-IW2 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,OCO1-COO-OCO1)) """ then """ angle_coeff OCO1-COO-OCO1 94.153000000000006 120.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,OCO1-COO-OCO2)) """ then """ angle_coeff OCO1-COO-OCO2 85.846999999999994 0.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,OCO2-COO-OCO1)) """ then """ angle_coeff OCO2-COO-OCO1 85.846999999999994 0.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,OCO2-COO-OCO2)) """ then """ angle_coeff OCO2-COO-OCO2 94.500000000000000 120.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,COO-OCO1-COO)) """ then """ angle_coeff COO-OCO1-COO 94.500000000000000 120.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,COO-OCO2-COO)) """ then """ angle_coeff COO-OCO2-COO 94.500000000000000 120.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY7-IAY2-IOY5)) """ then """ dihedral_coeff IHOY-IOY7-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY7-IHOY)) """ then """ dihedral_coeff IOY5-IAY2-IOY7-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY7-IAY2-IOY8)) """ then """ dihedral_coeff IHOY-IOY7-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY7-IHOY)) """ then """ dihedral_coeff IOY8-IAY2-IOY7-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY7-IAY2-IOY4)) """ then """ dihedral_coeff IHOY-IOY7-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY7-IHOY)) """ then """ dihedral_coeff IOY4-IAY2-IOY7-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY7-IAY2-IOY6)) """ then """ dihedral_coeff IHOY-IOY7-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY7-IHOY)) """ then """ dihedral_coeff IOY6-IAY2-IOY7-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY7-IAY2-IOY9)) """ then """ dihedral_coeff IHOY-IOY7-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY7-IHOY)) """ then """ dihedral_coeff IOY9-IAY2-IOY7-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY4-IAY1-IOY6)) """ then """ dihedral_coeff IHOY-IOY4-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY4-IHOY)) """ then """ dihedral_coeff IOY6-IAY1-IOY4-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY4-IAY1-IOY9)) """ then """ dihedral_coeff IHOY-IOY4-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY4-IHOY)) """ then """ dihedral_coeff IOY9-IAY1-IOY4-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY4-IAY1-IOY7)) """ then """ dihedral_coeff IHOY-IOY4-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY4-IHOY)) """ then """ dihedral_coeff IOY7-IAY1-IOY4-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY4-IAY1-IOY5)) """ then """ dihedral_coeff IHOY-IOY4-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY1-IOY4-IHOY)) """ then """ dihedral_coeff IOY5-IAY1-IOY4-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY4-IAY1-IOY8)) """ then """ dihedral_coeff IHOY-IOY4-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY1-IOY4-IHOY)) """ then """ dihedral_coeff IOY8-IAY1-IOY4-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY4-IMY1-IOY6)) """ then """ dihedral_coeff IHOY-IOY4-IMY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IMY1-IOY4-IHOY)) """ then """ dihedral_coeff IOY6-IMY1-IOY4-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY4-IMY1-IOY9)) """ then """ dihedral_coeff IHOY-IOY4-IMY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IMY1-IOY4-IHOY)) """ then """ dihedral_coeff IOY9-IMY1-IOY4-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY4-IMY1-IOY7)) """ then """ dihedral_coeff IHOY-IOY4-IMY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IMY1-IOY4-IHOY)) """ then """ dihedral_coeff IOY7-IMY1-IOY4-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY4-IMY1-IOY5)) """ then """ dihedral_coeff IHOY-IOY4-IMY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IMY1-IOY4-IHOY)) """ then """ dihedral_coeff IOY5-IMY1-IOY4-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY4-IMY1-IOY8)) """ then """ dihedral_coeff IHOY-IOY4-IMY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IMY1-IOY4-IHOY)) """ then """ dihedral_coeff IOY8-IMY1-IOY4-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY7-IHOY)) """ then """ dihedral_coeff IOY6-IAY1-IOY7-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY7-IAY1-IOY6)) """ then """ dihedral_coeff IHOY-IOY7-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IMY1-IOY7-IHOY)) """ then """ dihedral_coeff IOY6-IMY1-IOY7-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY7-IMY1-IOY6)) """ then """ dihedral_coeff IHOY-IOY7-IMY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY7-IAY1-IOY4)) """ then """ dihedral_coeff IHOY-IOY7-IAY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY1-IOY7-IHOY)) """ then """ dihedral_coeff IOY4-IAY1-IOY7-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY7-IAY1-IOY5)) """ then """ dihedral_coeff IHOY-IOY7-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY1-IOY7-IHOY)) """ then """ dihedral_coeff IOY5-IAY1-IOY7-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY7-IAY1-IOY8)) """ then """ dihedral_coeff IHOY-IOY7-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY1-IOY7-IHOY)) """ then """ dihedral_coeff IOY8-IAY1-IOY7-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY7-IAY1-IOY9)) """ then """ dihedral_coeff IHOY-IOY7-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY7-IHOY)) """ then """ dihedral_coeff IOY9-IAY1-IOY7-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY7-IMY1-IOY4)) """ then """ dihedral_coeff IHOY-IOY7-IMY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IMY1-IOY7-IHOY)) """ then """ dihedral_coeff IOY4-IMY1-IOY7-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY7-IMY1-IOY5)) """ then """ dihedral_coeff IHOY-IOY7-IMY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IMY1-IOY7-IHOY)) """ then """ dihedral_coeff IOY5-IMY1-IOY7-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY7-IMY1-IOY8)) """ then """ dihedral_coeff IHOY-IOY7-IMY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IMY1-IOY7-IHOY)) """ then """ dihedral_coeff IOY8-IMY1-IOY7-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY7-IMY1-IOY9)) """ then """ dihedral_coeff IHOY-IOY7-IMY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IMY1-IOY7-IHOY)) """ then """ dihedral_coeff IOY9-IMY1-IOY7-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY4-IAY2-IOY9)) """ then """ dihedral_coeff IHOY-IOY4-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY4-IHOY)) """ then """ dihedral_coeff IOY9-IAY2-IOY4-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY4-IAY2-IOY5)) """ then """ dihedral_coeff IHOY-IOY4-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY4-IHOY)) """ then """ dihedral_coeff IOY5-IAY2-IOY4-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY4-IAY2-IOY6)) """ then """ dihedral_coeff IHOY-IOY4-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY4-IHOY)) """ then """ dihedral_coeff IOY6-IAY2-IOY4-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY4-IAY2-IOY8)) """ then """ dihedral_coeff IHOY-IOY4-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY4-IHOY)) """ then """ dihedral_coeff IOY8-IAY2-IOY4-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY4-IAY2-IOY7)) """ then """ dihedral_coeff IHOY-IOY4-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY4-IHOY)) """ then """ dihedral_coeff IOY7-IAY2-IOY4-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY1-IOY9-IHOK)) """ then """ dihedral_coeff IOY5-IAY1-IOY9-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY9-IAY1-IOY5)) """ then """ dihedral_coeff IHOK-IOY9-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY1-IOY9-IHOK)) """ then """ dihedral_coeff IOY8-IAY1-IOY9-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY9-IAY1-IOY8)) """ then """ dihedral_coeff IHOK-IOY9-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY9-IHOK)) """ then """ dihedral_coeff IOY6-IAY1-IOY9-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY9-IAY1-IOY6)) """ then """ dihedral_coeff IHOK-IOY9-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY9-IAY1-IOY4)) """ then """ dihedral_coeff IHOK-IOY9-IAY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY1-IOY9-IHOK)) """ then """ dihedral_coeff IOY4-IAY1-IOY9-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY9-IAY1-IOY7)) """ then """ dihedral_coeff IHOK-IOY9-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY9-IHOK)) """ then """ dihedral_coeff IOY7-IAY1-IOY9-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY1-IOY8-IHOK)) """ then """ dihedral_coeff IOY5-IAY1-IOY8-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY8-IAY1-IOY5)) """ then """ dihedral_coeff IHOK-IOY8-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY8-IAY1-IOY4)) """ then """ dihedral_coeff IHOK-IOY8-IAY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY1-IOY8-IHOK)) """ then """ dihedral_coeff IOY4-IAY1-IOY8-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY8-IAY1-IOY7)) """ then """ dihedral_coeff IHOK-IOY8-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY8-IHOK)) """ then """ dihedral_coeff IOY7-IAY1-IOY8-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY8-IAY1-IOY9)) """ then """ dihedral_coeff IHOK-IOY8-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY8-IHOK)) """ then """ dihedral_coeff IOY9-IAY1-IOY8-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY8-IAY1-IOY6)) """ then """ dihedral_coeff IHOK-IOY8-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY8-IHOK)) """ then """ dihedral_coeff IOY6-IAY1-IOY8-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY7-IAY2-IOY4)) """ then """ dihedral_coeff IHOK-IOY7-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY7-IHOK)) """ then """ dihedral_coeff IOY4-IAY2-IOY7-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY7-IAY2-IOY5)) """ then """ dihedral_coeff IHOK-IOY7-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY7-IHOK)) """ then """ dihedral_coeff IOY5-IAY2-IOY7-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY7-IAY2-IOY9)) """ then """ dihedral_coeff IHOK-IOY7-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY7-IHOK)) """ then """ dihedral_coeff IOY9-IAY2-IOY7-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY7-IAY2-IOY6)) """ then """ dihedral_coeff IHOK-IOY7-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY7-IHOK)) """ then """ dihedral_coeff IOY6-IAY2-IOY7-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY7-IAY2-IOY8)) """ then """ dihedral_coeff IHOK-IOY7-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY7-IHOK)) """ then """ dihedral_coeff IOY8-IAY2-IOY7-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY4-IAY2-IOY5)) """ then """ dihedral_coeff IAY1-IOY4-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY4-IAY1)) """ then """ dihedral_coeff IOY5-IAY2-IOY4-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY4-IAY2-IOY7)) """ then """ dihedral_coeff IAY1-IOY4-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY4-IAY1)) """ then """ dihedral_coeff IOY7-IAY2-IOY4-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY4-IAY2-IOY6)) """ then """ dihedral_coeff IAY1-IOY4-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY4-IAY1)) """ then """ dihedral_coeff IOY6-IAY2-IOY4-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY4-IAY2-IOY8)) """ then """ dihedral_coeff IAY1-IOY4-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY4-IAY1)) """ then """ dihedral_coeff IOY8-IAY2-IOY4-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY4-IAY2-IOY9)) """ then """ dihedral_coeff IAY1-IOY4-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY4-IAY1)) """ then """ dihedral_coeff IOY9-IAY2-IOY4-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY5-IAY2-IOY4)) """ then """ dihedral_coeff IAY1-IOY5-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY5-IAY1)) """ then """ dihedral_coeff IOY4-IAY2-IOY5-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY5-IAY2-IOY6)) """ then """ dihedral_coeff IAY1-IOY5-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY5-IAY1)) """ then """ dihedral_coeff IOY6-IAY2-IOY5-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY5-IAY2-IOY7)) """ then """ dihedral_coeff IAY1-IOY5-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY5-IAY1)) """ then """ dihedral_coeff IOY7-IAY2-IOY5-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY5-IAY2-IOY8)) """ then """ dihedral_coeff IAY1-IOY5-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY5-IAY1)) """ then """ dihedral_coeff IOY8-IAY2-IOY5-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY5-IAY2-IOY9)) """ then """ dihedral_coeff IAY1-IOY5-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY5-IAY1)) """ then """ dihedral_coeff IOY9-IAY2-IOY5-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY6-IAY2-IOY5)) """ then """ dihedral_coeff IAY1-IOY6-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY6-IAY1)) """ then """ dihedral_coeff IOY5-IAY2-IOY6-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY6-IAY2-IOY8)) """ then """ dihedral_coeff IAY1-IOY6-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY6-IAY1)) """ then """ dihedral_coeff IOY8-IAY2-IOY6-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY6-IAY2-IOY9)) """ then """ dihedral_coeff IAY1-IOY6-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY6-IAY1)) """ then """ dihedral_coeff IOY9-IAY2-IOY6-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY7-IAY2-IOY4)) """ then """ dihedral_coeff IAY1-IOY7-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY7-IAY1)) """ then """ dihedral_coeff IOY4-IAY2-IOY7-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY7-IAY2-IOY5)) """ then """ dihedral_coeff IAY1-IOY7-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY7-IAY1)) """ then """ dihedral_coeff IOY5-IAY2-IOY7-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY7-IAY2-IOY6)) """ then """ dihedral_coeff IAY1-IOY7-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY7-IAY1)) """ then """ dihedral_coeff IOY6-IAY2-IOY7-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY7-IAY2-IOY8)) """ then """ dihedral_coeff IAY1-IOY7-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY7-IAY1)) """ then """ dihedral_coeff IOY8-IAY2-IOY7-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY7-IAY2-IOY9)) """ then """ dihedral_coeff IAY1-IOY7-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY7-IAY1)) """ then """ dihedral_coeff IOY9-IAY2-IOY7-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY7-ISY1-IOY1)) """ then """ dihedral_coeff IAY1-IOY7-ISY1-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY1-IOY7-IAY1)) """ then """ dihedral_coeff IOY1-ISY1-IOY7-IAY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY7-ISY1-IOY2)) """ then """ dihedral_coeff IAY1-IOY7-ISY1-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY1-IOY7-IAY1)) """ then """ dihedral_coeff IOY2-ISY1-IOY7-IAY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY7-ISY1-IOY3)) """ then """ dihedral_coeff IAY1-IOY7-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY1-IOY7-IAY1)) """ then """ dihedral_coeff IOY3-ISY1-IOY7-IAY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY8-ISY2-IOY1)) """ then """ dihedral_coeff IAY1-IOY8-ISY2-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY2-IOY8-IAY1)) """ then """ dihedral_coeff IOY1-ISY2-IOY8-IAY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY8-ISY2-IOY3)) """ then """ dihedral_coeff IAY1-IOY8-ISY2-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY2-IOY8-IAY1)) """ then """ dihedral_coeff IOY3-ISY2-IOY8-IAY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY8-IAY2-IOY4)) """ then """ dihedral_coeff IAY1-IOY8-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY8-IAY1)) """ then """ dihedral_coeff IOY4-IAY2-IOY8-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY8-IAY2-IOY5)) """ then """ dihedral_coeff IAY1-IOY8-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY8-IAY1)) """ then """ dihedral_coeff IOY5-IAY2-IOY8-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY8-IAY2-IOY6)) """ then """ dihedral_coeff IAY1-IOY8-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY8-IAY1)) """ then """ dihedral_coeff IOY6-IAY2-IOY8-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY8-IAY2-IOY7)) """ then """ dihedral_coeff IAY1-IOY8-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY8-IAY1)) """ then """ dihedral_coeff IOY7-IAY2-IOY8-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY8-IAY2-IOY9)) """ then """ dihedral_coeff IAY1-IOY8-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY8-IAY1)) """ then """ dihedral_coeff IOY9-IAY2-IOY8-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY9-IAY2-IOY5)) """ then """ dihedral_coeff IAY1-IOY9-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY9-IAY1)) """ then """ dihedral_coeff IOY5-IAY2-IOY9-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY9-IAY2-IOY6)) """ then """ dihedral_coeff IAY1-IOY9-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY9-IAY1)) """ then """ dihedral_coeff IOY6-IAY2-IOY9-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY9-IAY2-IOY8)) """ then """ dihedral_coeff IAY1-IOY9-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY9-IAY1)) """ then """ dihedral_coeff IOY8-IAY2-IOY9-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IMY1-IOY7-ISY1)) """ then """ dihedral_coeff IOY4-IMY1-IOY7-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY7-IMY1-IOY4)) """ then """ dihedral_coeff ISY1-IOY7-IMY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY4-IMY1)) """ then """ dihedral_coeff IOY9-IAY2-IOY4-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY4-IAY2-IOY9)) """ then """ dihedral_coeff IMY1-IOY4-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY4-IAY2-IOY7)) """ then """ dihedral_coeff IMY1-IOY4-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY4-IMY1)) """ then """ dihedral_coeff IOY7-IAY2-IOY4-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IMY1-IOY7-ISY1)) """ then """ dihedral_coeff IOY9-IMY1-IOY7-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY7-IMY1-IOY9)) """ then """ dihedral_coeff ISY1-IOY7-IMY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY2-IOY5-IMY1)) """ then """ dihedral_coeff IOC24-ISY2-IOY5-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY5-ISY2-IOC24)) """ then """ dihedral_coeff IMY1-IOY5-ISY2-IOC24 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY7-ISY1-IOC24)) """ then """ dihedral_coeff IMY1-IOY7-ISY1-IOC24 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY1-IOY7-IMY1)) """ then """ dihedral_coeff IOC24-ISY1-IOY7-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IMY1-IOY7-ISY1)) """ then """ dihedral_coeff IOY6-IMY1-IOY7-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY7-IMY1-IOY6)) """ then """ dihedral_coeff ISY1-IOY7-IMY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY4-IMY1)) """ then """ dihedral_coeff IOY8-IAY2-IOY4-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY4-IAY2-IOY8)) """ then """ dihedral_coeff IMY1-IOY4-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY8-ISY2-IOC24)) """ then """ dihedral_coeff IMY1-IOY8-ISY2-IOC24 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY2-IOY8-IMY1)) """ then """ dihedral_coeff IOC24-ISY2-IOY8-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY8-ISY2-IOY3)) """ then """ dihedral_coeff IMY1-IOY8-ISY2-IOY3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY2-IOY8-IMY1)) """ then """ dihedral_coeff IOY3-ISY2-IOY8-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY8-ISY2-IOY2)) """ then """ dihedral_coeff IMY1-IOY8-ISY2-IOY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY2-IOY8-IMY1)) """ then """ dihedral_coeff IOY2-ISY2-IOY8-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IMY1-IOY5-IAY2)) """ then """ dihedral_coeff IOY6-IMY1-IOY5-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY5-IMY1-IOY6)) """ then """ dihedral_coeff IAY2-IOY5-IMY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IMY1-IOY8-IAY2)) """ then """ dihedral_coeff IOY6-IMY1-IOY8-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY8-IMY1-IOY6)) """ then """ dihedral_coeff IAY2-IOY8-IMY1-IOY6 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IMY1-IOY9-IHOY)) """ then """ dihedral_coeff IOY6-IMY1-IOY9-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY9-IMY1-IOY6)) """ then """ dihedral_coeff IHOY-IOY9-IMY1-IOY6 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY6-IMY1-IOY7)) """ then """ dihedral_coeff IHOY-IOY6-IMY1-IOY7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IMY1-IOY6-IHOY)) """ then """ dihedral_coeff IOY7-IMY1-IOY6-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY6-IMY1-IOY4)) """ then """ dihedral_coeff IHOY-IOY6-IMY1-IOY4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IMY1-IOY6-IHOY)) """ then """ dihedral_coeff IOY4-IMY1-IOY6-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY6-IMY1-IOY5)) """ then """ dihedral_coeff IHOY-IOY6-IMY1-IOY5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IMY1-IOY6-IHOY)) """ then """ dihedral_coeff IOY5-IMY1-IOY6-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY6-IMY1-IOY8)) """ then """ dihedral_coeff IHOY-IOY6-IMY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IMY1-IOY6-IHOY)) """ then """ dihedral_coeff IOY8-IMY1-IOY6-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY6-IMY1-IOY9)) """ then """ dihedral_coeff IHOY-IOY6-IMY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IMY1-IOY6-IHOY)) """ then """ dihedral_coeff IOY9-IMY1-IOY6-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IMY1-IOY5-IAY2)) """ then """ dihedral_coeff IOY7-IMY1-IOY5-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY5-IMY1-IOY7)) """ then """ dihedral_coeff IAY2-IOY5-IMY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IMY1-IOY8-IAY2)) """ then """ dihedral_coeff IOY7-IMY1-IOY8-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY8-IMY1-IOY7)) """ then """ dihedral_coeff IAY2-IOY8-IMY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IMY1-IOY9-IHOY)) """ then """ dihedral_coeff IOY7-IMY1-IOY9-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY9-IMY1-IOY7)) """ then """ dihedral_coeff IHOY-IOY9-IMY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY5-IMY1-IOY4)) """ then """ dihedral_coeff IAY2-IOY5-IMY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IMY1-IOY5-IAY2)) """ then """ dihedral_coeff IOY4-IMY1-IOY5-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY5-IMY1-IOY8)) """ then """ dihedral_coeff IAY2-IOY5-IMY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IMY1-IOY5-IAY2)) """ then """ dihedral_coeff IOY8-IMY1-IOY5-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY5-IMY1-IOY9)) """ then """ dihedral_coeff IAY2-IOY5-IMY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IMY1-IOY5-IAY2)) """ then """ dihedral_coeff IOY9-IMY1-IOY5-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY8-IMY1-IOY4)) """ then """ dihedral_coeff IAY2-IOY8-IMY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IMY1-IOY8-IAY2)) """ then """ dihedral_coeff IOY4-IMY1-IOY8-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY8-IMY1-IOY5)) """ then """ dihedral_coeff IAY2-IOY8-IMY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IMY1-IOY8-IAY2)) """ then """ dihedral_coeff IOY5-IMY1-IOY8-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY8-IMY1-IOY9)) """ then """ dihedral_coeff IAY2-IOY8-IMY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IMY1-IOY8-IAY2)) """ then """ dihedral_coeff IOY9-IMY1-IOY8-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IMY1-IOY9-IHOY)) """ then """ dihedral_coeff IOY4-IMY1-IOY9-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY9-IMY1-IOY4)) """ then """ dihedral_coeff IHOY-IOY9-IMY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IMY1-IOY9-IHOY)) """ then """ dihedral_coeff IOY5-IMY1-IOY9-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY9-IMY1-IOY5)) """ then """ dihedral_coeff IHOY-IOY9-IMY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IMY1-IOY9-IHOY)) """ then """ dihedral_coeff IOY8-IMY1-IOY9-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY9-IMY1-IOY8)) """ then """ dihedral_coeff IHOY-IOY9-IMY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY4-IMY1)) """ then """ dihedral_coeff IOY5-IAY2-IOY4-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY4-IAY2-IOY5)) """ then """ dihedral_coeff IMY1-IOY4-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY4-IMY1)) """ then """ dihedral_coeff IOY6-IAY2-IOY4-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY4-IAY2-IOY6)) """ then """ dihedral_coeff IMY1-IOY4-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY1-IOY4-IMY1)) """ then """ dihedral_coeff IOY1-ISY1-IOY4-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY4-ISY1-IOY1)) """ then """ dihedral_coeff IMY1-IOY4-ISY1-IOY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY2-IOY5-IMY1)) """ then """ dihedral_coeff IOY3-ISY2-IOY5-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY5-ISY2-IOY3)) """ then """ dihedral_coeff IMY1-IOY5-ISY2-IOY3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY2-IOY5-IMY1)) """ then """ dihedral_coeff IOY1-ISY2-IOY5-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY5-ISY2-IOY1)) """ then """ dihedral_coeff IMY1-IOY5-ISY2-IOY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY6-IAY2-IOY5)) """ then """ dihedral_coeff IMY1-IOY6-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY6-IMY1)) """ then """ dihedral_coeff IOY5-IAY2-IOY6-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY6-IAY2-IOY8)) """ then """ dihedral_coeff IMY1-IOY6-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY6-IMY1)) """ then """ dihedral_coeff IOY8-IAY2-IOY6-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY6-IAY2-IOY4)) """ then """ dihedral_coeff IMY1-IOY6-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY6-IMY1)) """ then """ dihedral_coeff IOY4-IAY2-IOY6-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY6-IAY2-IOY9)) """ then """ dihedral_coeff IMY1-IOY6-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY6-IMY1)) """ then """ dihedral_coeff IOY9-IAY2-IOY6-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY6-IAY2-IOY7)) """ then """ dihedral_coeff IMY1-IOY6-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY6-IMY1)) """ then """ dihedral_coeff IOY7-IAY2-IOY6-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY9-IAY2-IOY5)) """ then """ dihedral_coeff IMY1-IOY9-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY9-IMY1)) """ then """ dihedral_coeff IOY5-IAY2-IOY9-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY9-IAY2-IOY8)) """ then """ dihedral_coeff IMY1-IOY9-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY9-IMY1)) """ then """ dihedral_coeff IOY8-IAY2-IOY9-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY9-IAY2-IOY4)) """ then """ dihedral_coeff IMY1-IOY9-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY9-IMY1)) """ then """ dihedral_coeff IOY4-IAY2-IOY9-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY9-IAY2-IOY6)) """ then """ dihedral_coeff IMY1-IOY9-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY9-IMY1)) """ then """ dihedral_coeff IOY6-IAY2-IOY9-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY9-IAY2-IOY7)) """ then """ dihedral_coeff IMY1-IOY9-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY9-IMY1)) """ then """ dihedral_coeff IOY7-IAY2-IOY9-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY7-ISY1-IOY2)) """ then """ dihedral_coeff IMY1-IOY7-ISY1-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY1-IOY7-IMY1)) """ then """ dihedral_coeff IOY2-ISY1-IOY7-IMY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY7-ISY1-IOY1)) """ then """ dihedral_coeff IMY1-IOY7-ISY1-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY1-IOY7-IMY1)) """ then """ dihedral_coeff IOY1-ISY1-IOY7-IMY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY7-ISY1-IOY3)) """ then """ dihedral_coeff IMY1-IOY7-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY1-IOY7-IMY1)) """ then """ dihedral_coeff IOY3-ISY1-IOY7-IMY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY7-IAY2-IOY5)) """ then """ dihedral_coeff IMY1-IOY7-IAY2-IOY5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY7-IMY1)) """ then """ dihedral_coeff IOY5-IAY2-IOY7-IMY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY7-IAY2-IOY8)) """ then """ dihedral_coeff IMY1-IOY7-IAY2-IOY8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY7-IMY1)) """ then """ dihedral_coeff IOY8-IAY2-IOY7-IMY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY7-IAY2-IOY4)) """ then """ dihedral_coeff IMY1-IOY7-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY7-IMY1)) """ then """ dihedral_coeff IOY4-IAY2-IOY7-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY7-IAY2-IOY6)) """ then """ dihedral_coeff IMY1-IOY7-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY7-IMY1)) """ then """ dihedral_coeff IOY6-IAY2-IOY7-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY7-IAY2-IOY9)) """ then """ dihedral_coeff IMY1-IOY7-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY7-IMY1)) """ then """ dihedral_coeff IOY9-IAY2-IOY7-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY8-IAY2-IOY6)) """ then """ dihedral_coeff IMY1-IOY8-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY8-IMY1)) """ then """ dihedral_coeff IOY6-IAY2-IOY8-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY8-IAY2-IOY7)) """ then """ dihedral_coeff IMY1-IOY8-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY8-IMY1)) """ then """ dihedral_coeff IOY7-IAY2-IOY8-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY8-IAY2-IOY9)) """ then """ dihedral_coeff IMY1-IOY8-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY8-IMY1)) """ then """ dihedral_coeff IOY9-IAY2-IOY8-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY8-ISY2-IOY1)) """ then """ dihedral_coeff IMY1-IOY8-ISY2-IOY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY2-IOY8-IMY1)) """ then """ dihedral_coeff IOY1-ISY2-IOY8-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY5-ISY2-IOY2)) """ then """ dihedral_coeff IMY1-IOY5-ISY2-IOY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY2-IOY5-IMY1)) """ then """ dihedral_coeff IOY2-ISY2-IOY5-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY5-IAY2-IOY8)) """ then """ dihedral_coeff IMY1-IOY5-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY5-IMY1)) """ then """ dihedral_coeff IOY8-IAY2-IOY5-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY5-IAY2-IOY4)) """ then """ dihedral_coeff IMY1-IOY5-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY5-IMY1)) """ then """ dihedral_coeff IOY4-IAY2-IOY5-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY5-IAY2-IOY6)) """ then """ dihedral_coeff IMY1-IOY5-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY5-IMY1)) """ then """ dihedral_coeff IOY6-IAY2-IOY5-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY5-IAY2-IOY9)) """ then """ dihedral_coeff IMY1-IOY5-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY5-IMY1)) """ then """ dihedral_coeff IOY9-IAY2-IOY5-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY5-IAY2-IOY7)) """ then """ dihedral_coeff IMY1-IOY5-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY5-IMY1)) """ then """ dihedral_coeff IOY7-IAY2-IOY5-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY8-IAY2-IOY5)) """ then """ dihedral_coeff IMY1-IOY8-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY8-IMY1)) """ then """ dihedral_coeff IOY5-IAY2-IOY8-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY8-IAY2-IOY4)) """ then """ dihedral_coeff IMY1-IOY8-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY8-IMY1)) """ then """ dihedral_coeff IOY4-IAY2-IOY8-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY4-IMY1-IOY6)) """ then """ dihedral_coeff IAY2-IOY4-IMY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IMY1-IOY4-IAY2)) """ then """ dihedral_coeff IOY6-IMY1-IOY4-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY4-IMY1-IOY9)) """ then """ dihedral_coeff IAY2-IOY4-IMY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IMY1-IOY4-IAY2)) """ then """ dihedral_coeff IOY9-IMY1-IOY4-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY4-IMY1-IOY7)) """ then """ dihedral_coeff IAY2-IOY4-IMY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IMY1-IOY4-IAY2)) """ then """ dihedral_coeff IOY7-IMY1-IOY4-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY4-IMY1-IOY5)) """ then """ dihedral_coeff IAY2-IOY4-IMY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IMY1-IOY4-IAY2)) """ then """ dihedral_coeff IOY5-IMY1-IOY4-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY4-IMY1-IOY8)) """ then """ dihedral_coeff IAY2-IOY4-IMY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IMY1-IOY4-IAY2)) """ then """ dihedral_coeff IOY8-IMY1-IOY4-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY7-IMY1-IOY4)) """ then """ dihedral_coeff IAY2-IOY7-IMY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IMY1-IOY7-IAY2)) """ then """ dihedral_coeff IOY4-IMY1-IOY7-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY7-IMY1-IOY6)) """ then """ dihedral_coeff IAY2-IOY7-IMY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IMY1-IOY7-IAY2)) """ then """ dihedral_coeff IOY6-IMY1-IOY7-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY7-IMY1-IOY9)) """ then """ dihedral_coeff IAY2-IOY7-IMY1-IOY9 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IMY1-IOY7-IAY2)) """ then """ dihedral_coeff IOY9-IMY1-IOY7-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY7-IMY1-IOY5)) """ then """ dihedral_coeff IAY2-IOY7-IMY1-IOY5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IMY1-IOY7-IAY2)) """ then """ dihedral_coeff IOY5-IMY1-IOY7-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY7-IMY1-IOY8)) """ then """ dihedral_coeff IAY2-IOY7-IMY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IMY1-IOY7-IAY2)) """ then """ dihedral_coeff IOY8-IMY1-IOY7-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY4-IAY1-IOY7)) """ then """ dihedral_coeff IAY2-IOY4-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY4-IAY2)) """ then """ dihedral_coeff IOY7-IAY1-IOY4-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY5-IAY1-IOY8)) """ then """ dihedral_coeff IAY2-IOY5-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY1-IOY5-IAY2)) """ then """ dihedral_coeff IOY8-IAY1-IOY5-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY6-IAY1-IOY4)) """ then """ dihedral_coeff IAY2-IOY6-IAY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY1-IOY6-IAY2)) """ then """ dihedral_coeff IOY4-IAY1-IOY6-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY6-IAY1-IOY5)) """ then """ dihedral_coeff IAY2-IOY6-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY1-IOY6-IAY2)) """ then """ dihedral_coeff IOY5-IAY1-IOY6-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY6-IAY1-IOY7)) """ then """ dihedral_coeff IAY2-IOY6-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY6-IAY2)) """ then """ dihedral_coeff IOY7-IAY1-IOY6-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY6-IAY1-IOY8)) """ then """ dihedral_coeff IAY2-IOY6-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY1-IOY6-IAY2)) """ then """ dihedral_coeff IOY8-IAY1-IOY6-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY6-IAY1-IOY9)) """ then """ dihedral_coeff IAY2-IOY6-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY6-IAY2)) """ then """ dihedral_coeff IOY9-IAY1-IOY6-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY7-ISY1-IOY2)) """ then """ dihedral_coeff IAY2-IOY7-ISY1-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY1-IOY7-IAY2)) """ then """ dihedral_coeff IOY2-ISY1-IOY7-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY7-ISY1-IOY3)) """ then """ dihedral_coeff IAY2-IOY7-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY1-IOY7-IAY2)) """ then """ dihedral_coeff IOY3-ISY1-IOY7-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY7-IAY1-IOY4)) """ then """ dihedral_coeff IAY2-IOY7-IAY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY1-IOY7-IAY2)) """ then """ dihedral_coeff IOY4-IAY1-IOY7-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY8-ISY2-IOY1)) """ then """ dihedral_coeff IAY2-IOY8-ISY2-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY2-IOY8-IAY2)) """ then """ dihedral_coeff IOY1-ISY2-IOY8-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY8-ISY2-IOY2)) """ then """ dihedral_coeff IAY2-IOY8-ISY2-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY2-IOY8-IAY2)) """ then """ dihedral_coeff IOY2-ISY2-IOY8-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY8-ISY2-IOY3)) """ then """ dihedral_coeff IAY2-IOY8-ISY2-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY2-IOY8-IAY2)) """ then """ dihedral_coeff IOY3-ISY2-IOY8-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY8-IAY1-IOY5)) """ then """ dihedral_coeff IAY2-IOY8-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY1-IOY8-IAY2)) """ then """ dihedral_coeff IOY5-IAY1-IOY8-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY9-IAY1-IOY4)) """ then """ dihedral_coeff IAY2-IOY9-IAY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY1-IOY9-IAY2)) """ then """ dihedral_coeff IOY4-IAY1-IOY9-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY9-IAY1-IOY5)) """ then """ dihedral_coeff IAY2-IOY9-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY1-IOY9-IAY2)) """ then """ dihedral_coeff IOY5-IAY1-IOY9-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY9-IAY1-IOY6)) """ then """ dihedral_coeff IAY2-IOY9-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY9-IAY2)) """ then """ dihedral_coeff IOY6-IAY1-IOY9-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY9-IAY1-IOY7)) """ then """ dihedral_coeff IAY2-IOY9-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY9-IAY2)) """ then """ dihedral_coeff IOY7-IAY1-IOY9-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY9-IAY1-IOY8)) """ then """ dihedral_coeff IAY2-IOY9-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY1-IOY9-IAY2)) """ then """ dihedral_coeff IOY8-IAY1-IOY9-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY6-IMY1-IOY7)) """ then """ dihedral_coeff IAY2-IOY6-IMY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IMY1-IOY6-IAY2)) """ then """ dihedral_coeff IOY7-IMY1-IOY6-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY6-IMY1-IOY4)) """ then """ dihedral_coeff IAY2-IOY6-IMY1-IOY4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IMY1-IOY6-IAY2)) """ then """ dihedral_coeff IOY4-IMY1-IOY6-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY6-IMY1-IOY5)) """ then """ dihedral_coeff IAY2-IOY6-IMY1-IOY5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IMY1-IOY6-IAY2)) """ then """ dihedral_coeff IOY5-IMY1-IOY6-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY6-IMY1-IOY8)) """ then """ dihedral_coeff IAY2-IOY6-IMY1-IOY8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IMY1-IOY6-IAY2)) """ then """ dihedral_coeff IOY8-IMY1-IOY6-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY6-IMY1-IOY9)) """ then """ dihedral_coeff IAY2-IOY6-IMY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IMY1-IOY6-IAY2)) """ then """ dihedral_coeff IOY9-IMY1-IOY6-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY9-IMY1-IOY6)) """ then """ dihedral_coeff IAY2-IOY9-IMY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IMY1-IOY9-IAY2)) """ then """ dihedral_coeff IOY6-IMY1-IOY9-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY9-IMY1-IOY7)) """ then """ dihedral_coeff IAY2-IOY9-IMY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IMY1-IOY9-IAY2)) """ then """ dihedral_coeff IOY7-IMY1-IOY9-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY9-IMY1-IOY4)) """ then """ dihedral_coeff IAY2-IOY9-IMY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IMY1-IOY9-IAY2)) """ then """ dihedral_coeff IOY4-IMY1-IOY9-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY9-IMY1-IOY5)) """ then """ dihedral_coeff IAY2-IOY9-IMY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IMY1-IOY9-IAY2)) """ then """ dihedral_coeff IOY5-IMY1-IOY9-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY9-IMY1-IOY8)) """ then """ dihedral_coeff IAY2-IOY9-IMY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IMY1-IOY9-IAY2)) """ then """ dihedral_coeff IOY8-IMY1-IOY9-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY1-ISY2-IOY3)) """ then """ dihedral_coeff ISY1-IOY1-ISY2-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY2-IOY1-ISY1)) """ then """ dihedral_coeff IOY3-ISY2-IOY1-ISY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY1-ISY2-IOY8)) """ then """ dihedral_coeff ISY1-IOY1-ISY2-IOY8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-ISY2-IOY1-ISY1)) """ then """ dihedral_coeff IOY8-ISY2-IOY1-ISY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY2-ISY2-IOY1)) """ then """ dihedral_coeff ISY1-IOY2-ISY2-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY2-IOY2-ISY1)) """ then """ dihedral_coeff IOY1-ISY2-IOY2-ISY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY2-ISY2-IOY3)) """ then """ dihedral_coeff ISY1-IOY2-ISY2-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY2-IOY2-ISY1)) """ then """ dihedral_coeff IOY3-ISY2-IOY2-ISY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY2-ISY2-IOY8)) """ then """ dihedral_coeff ISY1-IOY2-ISY2-IOY8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-ISY2-IOY2-ISY1)) """ then """ dihedral_coeff IOY8-ISY2-IOY2-ISY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY3-ISY2-IOY1)) """ then """ dihedral_coeff ISY1-IOY3-ISY2-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY2-IOY3-ISY1)) """ then """ dihedral_coeff IOY1-ISY2-IOY3-ISY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY3-ISY2-IOY8)) """ then """ dihedral_coeff ISY1-IOY3-ISY2-IOY8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-ISY2-IOY3-ISY1)) """ then """ dihedral_coeff IOY8-ISY2-IOY3-ISY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY7-IAY1-IOY5)) """ then """ dihedral_coeff ISY1-IOY7-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY1-IOY7-ISY1)) """ then """ dihedral_coeff IOY5-IAY1-IOY7-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY7-IAY1-IOY8)) """ then """ dihedral_coeff ISY1-IOY7-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY1-IOY7-ISY1)) """ then """ dihedral_coeff IOY8-IAY1-IOY7-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY7-IMY1-IOY5)) """ then """ dihedral_coeff ISY1-IOY7-IMY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IMY1-IOY7-ISY1)) """ then """ dihedral_coeff IOY5-IMY1-IOY7-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY7-IMY1-IOY8)) """ then """ dihedral_coeff ISY1-IOY7-IMY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IMY1-IOY7-ISY1)) """ then """ dihedral_coeff IOY8-IMY1-IOY7-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY7-IAY2-IOY8)) """ then """ dihedral_coeff ISY1-IOY7-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY7-ISY1)) """ then """ dihedral_coeff IOY8-IAY2-IOY7-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY4-IMY1-IOY6)) """ then """ dihedral_coeff ISY1-IOY4-IMY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IMY1-IOY4-ISY1)) """ then """ dihedral_coeff IOY6-IMY1-IOY4-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY4-IMY1-IOY7)) """ then """ dihedral_coeff ISY1-IOY4-IMY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IMY1-IOY4-ISY1)) """ then """ dihedral_coeff IOY7-IMY1-IOY4-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY4-IMY1-IOY5)) """ then """ dihedral_coeff ISY1-IOY4-IMY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IMY1-IOY4-ISY1)) """ then """ dihedral_coeff IOY5-IMY1-IOY4-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY4-IMY1-IOY8)) """ then """ dihedral_coeff ISY1-IOY4-IMY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IMY1-IOY4-ISY1)) """ then """ dihedral_coeff IOY8-IMY1-IOY4-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY4-IMY1-IOY9)) """ then """ dihedral_coeff ISY1-IOY4-IMY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IMY1-IOY4-ISY1)) """ then """ dihedral_coeff IOY9-IMY1-IOY4-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY2-ISY1-IOY7)) """ then """ dihedral_coeff ISY2-IOY2-ISY1-IOY7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-ISY1-IOY2-ISY2)) """ then """ dihedral_coeff IOY7-ISY1-IOY2-ISY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY2-ISY1-IOY1)) """ then """ dihedral_coeff ISY2-IOY2-ISY1-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY1-IOY2-ISY2)) """ then """ dihedral_coeff IOY1-ISY1-IOY2-ISY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY3-ISY1-IOY2)) """ then """ dihedral_coeff ISY2-IOY3-ISY1-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY1-IOY3-ISY2)) """ then """ dihedral_coeff IOY2-ISY1-IOY3-ISY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY3-ISY1-IOY7)) """ then """ dihedral_coeff ISY2-IOY3-ISY1-IOY7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-ISY1-IOY3-ISY2)) """ then """ dihedral_coeff IOY7-ISY1-IOY3-ISY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY8-IAY2-IOY7)) """ then """ dihedral_coeff ISY2-IOY8-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY8-ISY2)) """ then """ dihedral_coeff IOY7-IAY2-IOY8-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY5-IMY1-IOY7)) """ then """ dihedral_coeff ISY2-IOY5-IMY1-IOY7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IMY1-IOY5-ISY2)) """ then """ dihedral_coeff IOY7-IMY1-IOY5-ISY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY5-IMY1-IOY4)) """ then """ dihedral_coeff ISY2-IOY5-IMY1-IOY4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IMY1-IOY5-ISY2)) """ then """ dihedral_coeff IOY4-IMY1-IOY5-ISY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY5-IMY1-IOY8)) """ then """ dihedral_coeff ISY2-IOY5-IMY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IMY1-IOY5-ISY2)) """ then """ dihedral_coeff IOY8-IMY1-IOY5-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY1-IOY1-ISY2)) """ then """ dihedral_coeff IOY2-ISY1-IOY1-ISY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY1-ISY1-IOY2)) """ then """ dihedral_coeff ISY2-IOY1-ISY1-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY1-IOY5-IAY2)) """ then """ dihedral_coeff IOY4-IAY1-IOY5-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY5-IAY1-IOY4)) """ then """ dihedral_coeff IAY2-IOY5-IAY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY1-IOY5-IHOK)) """ then """ dihedral_coeff IOY4-IAY1-IOY5-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY5-IAY1-IOY4)) """ then """ dihedral_coeff IHOK-IOY5-IAY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY1-IOY6-IHOK)) """ then """ dihedral_coeff IOY4-IAY1-IOY6-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY6-IAY1-IOY4)) """ then """ dihedral_coeff IHOK-IOY6-IAY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY1-IOY7-ISY1)) """ then """ dihedral_coeff IOY4-IAY1-IOY7-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY7-IAY1-IOY4)) """ then """ dihedral_coeff ISY1-IOY7-IAY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY1-IOY8-IAY2)) """ then """ dihedral_coeff IOY4-IAY1-IOY8-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY8-IAY1-IOY4)) """ then """ dihedral_coeff IAY2-IOY8-IAY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY1-IOY8-ISY2)) """ then """ dihedral_coeff IOY4-IAY1-IOY8-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY8-IAY1-IOY4)) """ then """ dihedral_coeff ISY2-IOY8-IAY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IMY1-IOY8-ISY2)) """ then """ dihedral_coeff IOY4-IMY1-IOY8-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY8-IMY1-IOY4)) """ then """ dihedral_coeff ISY2-IOY8-IMY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY1-IOY9-IHOY)) """ then """ dihedral_coeff IOY4-IAY1-IOY9-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY9-IAY1-IOY4)) """ then """ dihedral_coeff IHOY-IOY9-IAY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY5-IHOK)) """ then """ dihedral_coeff IOY4-IAY2-IOY5-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY5-IAY2-IOY4)) """ then """ dihedral_coeff IHOK-IOY5-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY6-IHOK)) """ then """ dihedral_coeff IOY4-IAY2-IOY6-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY6-IAY2-IOY4)) """ then """ dihedral_coeff IHOK-IOY6-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY7-ISY1)) """ then """ dihedral_coeff IOY4-IAY2-IOY7-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY7-IAY2-IOY4)) """ then """ dihedral_coeff ISY1-IOY7-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY8-ISY2)) """ then """ dihedral_coeff IOY4-IAY2-IOY8-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY8-IAY2-IOY4)) """ then """ dihedral_coeff ISY2-IOY8-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY9-IHOY)) """ then """ dihedral_coeff IOY4-IAY2-IOY9-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY9-IAY2-IOY4)) """ then """ dihedral_coeff IHOY-IOY9-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY1-IOY8-ISY2)) """ then """ dihedral_coeff IOY5-IAY1-IOY8-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY8-IAY1-IOY5)) """ then """ dihedral_coeff ISY2-IOY8-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IMY1-IOY8-ISY2)) """ then """ dihedral_coeff IOY5-IMY1-IOY8-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY8-IMY1-IOY5)) """ then """ dihedral_coeff ISY2-IOY8-IMY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY4-IHOK)) """ then """ dihedral_coeff IOY5-IAY2-IOY4-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY4-IAY2-IOY5)) """ then """ dihedral_coeff IHOK-IOY4-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY6-IHOK)) """ then """ dihedral_coeff IOY5-IAY2-IOY6-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY6-IAY2-IOY5)) """ then """ dihedral_coeff IHOK-IOY6-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY7-ISY1)) """ then """ dihedral_coeff IOY5-IAY2-IOY7-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY7-IAY2-IOY5)) """ then """ dihedral_coeff ISY1-IOY7-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY8-ISY2)) """ then """ dihedral_coeff IOY5-IAY2-IOY8-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY8-IAY2-IOY5)) """ then """ dihedral_coeff ISY2-IOY8-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY9-IHOY)) """ then """ dihedral_coeff IOY5-IAY2-IOY9-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY9-IAY2-IOY5)) """ then """ dihedral_coeff IHOY-IOY9-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY4-IHOK)) """ then """ dihedral_coeff IOY6-IAY1-IOY4-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY4-IAY1-IOY6)) """ then """ dihedral_coeff IHOK-IOY4-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY5-IAY2)) """ then """ dihedral_coeff IOY6-IAY1-IOY5-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY5-IAY1-IOY6)) """ then """ dihedral_coeff IAY2-IOY5-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY5-IHOK)) """ then """ dihedral_coeff IOY6-IAY1-IOY5-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY5-IAY1-IOY6)) """ then """ dihedral_coeff IHOK-IOY5-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY7-ISY1)) """ then """ dihedral_coeff IOY6-IAY1-IOY7-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY7-IAY1-IOY6)) """ then """ dihedral_coeff ISY1-IOY7-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY9-IHOY)) """ then """ dihedral_coeff IOY6-IAY1-IOY9-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY9-IAY1-IOY6)) """ then """ dihedral_coeff IHOY-IOY9-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY8-IAY2)) """ then """ dihedral_coeff IOY6-IAY1-IOY8-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY8-IAY1-IOY6)) """ then """ dihedral_coeff IAY2-IOY8-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY8-ISY2)) """ then """ dihedral_coeff IOY6-IAY1-IOY8-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY8-IAY1-IOY6)) """ then """ dihedral_coeff ISY2-IOY8-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IMY1-IOY8-ISY2)) """ then """ dihedral_coeff IOY6-IMY1-IOY8-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY8-IMY1-IOY6)) """ then """ dihedral_coeff ISY2-IOY8-IMY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY4-IHOK)) """ then """ dihedral_coeff IOY6-IAY2-IOY4-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY4-IAY2-IOY6)) """ then """ dihedral_coeff IHOK-IOY4-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY5-IHOK)) """ then """ dihedral_coeff IOY6-IAY2-IOY5-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY5-IAY2-IOY6)) """ then """ dihedral_coeff IHOK-IOY5-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY7-ISY1)) """ then """ dihedral_coeff IOY6-IAY2-IOY7-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY7-IAY2-IOY6)) """ then """ dihedral_coeff ISY1-IOY7-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY8-ISY2)) """ then """ dihedral_coeff IOY6-IAY2-IOY8-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY8-IAY2-IOY6)) """ then """ dihedral_coeff ISY2-IOY8-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY9-IHOY)) """ then """ dihedral_coeff IOY6-IAY2-IOY9-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY9-IAY2-IOY6)) """ then """ dihedral_coeff IHOY-IOY9-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY5-IAY2)) """ then """ dihedral_coeff IOY7-IAY1-IOY5-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY5-IAY1-IOY7)) """ then """ dihedral_coeff IAY2-IOY5-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY5-IHOK)) """ then """ dihedral_coeff IOY7-IAY1-IOY5-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY5-IAY1-IOY7)) """ then """ dihedral_coeff IHOK-IOY5-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY8-IAY2)) """ then """ dihedral_coeff IOY7-IAY1-IOY8-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY8-IAY1-IOY7)) """ then """ dihedral_coeff IAY2-IOY8-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY8-ISY2)) """ then """ dihedral_coeff IOY7-IAY1-IOY8-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY8-IAY1-IOY7)) """ then """ dihedral_coeff ISY2-IOY8-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IMY1-IOY8-ISY2)) """ then """ dihedral_coeff IOY7-IMY1-IOY8-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY8-IMY1-IOY7)) """ then """ dihedral_coeff ISY2-IOY8-IMY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-ISY1-IOY1-ISY2)) """ then """ dihedral_coeff IOY7-ISY1-IOY1-ISY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY1-ISY1-IOY7)) """ then """ dihedral_coeff ISY2-IOY1-ISY1-IOY7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY4-IHOK)) """ then """ dihedral_coeff IOY9-IAY1-IOY4-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY4-IAY1-IOY9)) """ then """ dihedral_coeff IHOK-IOY4-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY5-IAY2)) """ then """ dihedral_coeff IOY9-IAY1-IOY5-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY5-IAY1-IOY9)) """ then """ dihedral_coeff IAY2-IOY5-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY5-IHOK)) """ then """ dihedral_coeff IOY9-IAY1-IOY5-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY5-IAY1-IOY9)) """ then """ dihedral_coeff IHOK-IOY5-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY6-IHOK)) """ then """ dihedral_coeff IOY9-IAY1-IOY6-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY6-IAY1-IOY9)) """ then """ dihedral_coeff IHOK-IOY6-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY7-ISY1)) """ then """ dihedral_coeff IOY9-IAY1-IOY7-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY7-IAY1-IOY9)) """ then """ dihedral_coeff ISY1-IOY7-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY8-IAY2)) """ then """ dihedral_coeff IOY9-IAY1-IOY8-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY8-IAY1-IOY9)) """ then """ dihedral_coeff IAY2-IOY8-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY8-ISY2)) """ then """ dihedral_coeff IOY9-IAY1-IOY8-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY8-IAY1-IOY9)) """ then """ dihedral_coeff ISY2-IOY8-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IMY1-IOY8-ISY2)) """ then """ dihedral_coeff IOY9-IMY1-IOY8-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY8-IMY1-IOY9)) """ then """ dihedral_coeff ISY2-IOY8-IMY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY4-IHOK)) """ then """ dihedral_coeff IOY9-IAY2-IOY4-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY4-IAY2-IOY9)) """ then """ dihedral_coeff IHOK-IOY4-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY5-IHOK)) """ then """ dihedral_coeff IOY9-IAY2-IOY5-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY5-IAY2-IOY9)) """ then """ dihedral_coeff IHOK-IOY5-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY6-IHOK)) """ then """ dihedral_coeff IOY9-IAY2-IOY6-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY6-IAY2-IOY9)) """ then """ dihedral_coeff IHOK-IOY6-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY7-ISY1)) """ then """ dihedral_coeff IOY9-IAY2-IOY7-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY7-IAY2-IOY9)) """ then """ dihedral_coeff ISY1-IOY7-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY8-ISY2)) """ then """ dihedral_coeff IOY9-IAY2-IOY8-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY8-IAY2-IOY9)) """ then """ dihedral_coeff ISY2-IOY8-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY4-IAY1-IOY5)) """ then """ dihedral_coeff IHOK-IOY4-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY1-IOY4-IHOK)) """ then """ dihedral_coeff IOY5-IAY1-IOY4-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY4-IAY1-IOY7)) """ then """ dihedral_coeff IHOK-IOY4-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY4-IHOK)) """ then """ dihedral_coeff IOY7-IAY1-IOY4-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY4-IAY2-IOY7)) """ then """ dihedral_coeff IHOK-IOY4-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY4-IHOK)) """ then """ dihedral_coeff IOY7-IAY2-IOY4-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY4-IAY2-IOY8)) """ then """ dihedral_coeff IHOK-IOY4-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY4-IHOK)) """ then """ dihedral_coeff IOY8-IAY2-IOY4-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY4-IAY1-IOY8)) """ then """ dihedral_coeff IHOK-IOY4-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY1-IOY4-IHOK)) """ then """ dihedral_coeff IOY8-IAY1-IOY4-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY5-IAY1-IOY8)) """ then """ dihedral_coeff IHOK-IOY5-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY1-IOY5-IHOK)) """ then """ dihedral_coeff IOY8-IAY1-IOY5-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY5-IAY2-IOY7)) """ then """ dihedral_coeff IHOK-IOY5-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY5-IHOK)) """ then """ dihedral_coeff IOY7-IAY2-IOY5-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY5-IAY2-IOY8)) """ then """ dihedral_coeff IHOK-IOY5-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY5-IHOK)) """ then """ dihedral_coeff IOY8-IAY2-IOY5-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY6-IAY1-IOY5)) """ then """ dihedral_coeff IHOK-IOY6-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY1-IOY6-IHOK)) """ then """ dihedral_coeff IOY5-IAY1-IOY6-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY6-IAY1-IOY7)) """ then """ dihedral_coeff IHOK-IOY6-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY6-IHOK)) """ then """ dihedral_coeff IOY7-IAY1-IOY6-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY6-IAY1-IOY8)) """ then """ dihedral_coeff IHOK-IOY6-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY1-IOY6-IHOK)) """ then """ dihedral_coeff IOY8-IAY1-IOY6-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY6-IAY2-IOY7)) """ then """ dihedral_coeff IHOK-IOY6-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY6-IHOK)) """ then """ dihedral_coeff IOY7-IAY2-IOY6-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY6-IAY2-IOY8)) """ then """ dihedral_coeff IHOK-IOY6-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY6-IHOK)) """ then """ dihedral_coeff IOY8-IAY2-IOY6-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY9-IAY1-IOY5)) """ then """ dihedral_coeff IHOY-IOY9-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY1-IOY9-IHOY)) """ then """ dihedral_coeff IOY5-IAY1-IOY9-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY9-IAY1-IOY7)) """ then """ dihedral_coeff IHOY-IOY9-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY9-IHOY)) """ then """ dihedral_coeff IOY7-IAY1-IOY9-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY9-IAY1-IOY8)) """ then """ dihedral_coeff IHOY-IOY9-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY1-IOY9-IHOY)) """ then """ dihedral_coeff IOY8-IAY1-IOY9-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY9-IAY2-IOY7)) """ then """ dihedral_coeff IHOY-IOY9-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY9-IHOY)) """ then """ dihedral_coeff IOY7-IAY2-IOY9-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY9-IAY2-IOY8)) """ then """ dihedral_coeff IHOY-IOY9-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY9-IHOY)) """ then """ dihedral_coeff IOY8-IAY2-IOY9-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY4-ISY1-IOY1)) """ then """ dihedral_coeff IAY1-IOY4-ISY1-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY1-IOY4-IAY1)) """ then """ dihedral_coeff IOY1-ISY1-IOY4-IAY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY4-ISY1-IOY2)) """ then """ dihedral_coeff IAY1-IOY4-ISY1-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY1-IOY4-IAY1)) """ then """ dihedral_coeff IOY2-ISY1-IOY4-IAY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY4-ISY1-IOY3)) """ then """ dihedral_coeff IAY1-IOY4-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY1-IOY4-IAY1)) """ then """ dihedral_coeff IOY3-ISY1-IOY4-IAY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY5-ISY2-IOY1)) """ then """ dihedral_coeff IAY1-IOY5-ISY2-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY2-IOY5-IAY1)) """ then """ dihedral_coeff IOY1-ISY2-IOY5-IAY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY5-ISY2-IOY2)) """ then """ dihedral_coeff IAY1-IOY5-ISY2-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY2-IOY5-IAY1)) """ then """ dihedral_coeff IOY2-ISY2-IOY5-IAY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY5-ISY2-IOY3)) """ then """ dihedral_coeff IAY1-IOY5-ISY2-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY2-IOY5-IAY1)) """ then """ dihedral_coeff IOY3-ISY2-IOY5-IAY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY6-IAY2-IOY4)) """ then """ dihedral_coeff IAY1-IOY6-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY6-IAY1)) """ then """ dihedral_coeff IOY4-IAY2-IOY6-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY6-IAY2-IOY7)) """ then """ dihedral_coeff IAY1-IOY6-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY6-IAY1)) """ then """ dihedral_coeff IOY7-IAY2-IOY6-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY9-IAY2-IOY4)) """ then """ dihedral_coeff IAY1-IOY9-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY9-IAY1)) """ then """ dihedral_coeff IOY4-IAY2-IOY9-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY9-IAY2-IOY7)) """ then """ dihedral_coeff IAY1-IOY9-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY9-IAY1)) """ then """ dihedral_coeff IOY7-IAY2-IOY9-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY4-IAY1-IOY5)) """ then """ dihedral_coeff IAY2-IOY4-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY1-IOY4-IAY2)) """ then """ dihedral_coeff IOY5-IAY1-IOY4-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY4-IAY1-IOY6)) """ then """ dihedral_coeff IAY2-IOY4-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY4-IAY2)) """ then """ dihedral_coeff IOY6-IAY1-IOY4-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY4-IAY1-IOY8)) """ then """ dihedral_coeff IAY2-IOY4-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY1-IOY4-IAY2)) """ then """ dihedral_coeff IOY8-IAY1-IOY4-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY4-IAY1-IOY9)) """ then """ dihedral_coeff IAY2-IOY4-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY4-IAY2)) """ then """ dihedral_coeff IOY9-IAY1-IOY4-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY4-ISY1-IOY1)) """ then """ dihedral_coeff IAY2-IOY4-ISY1-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY1-IOY4-IAY2)) """ then """ dihedral_coeff IOY1-ISY1-IOY4-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY4-ISY1-IOY2)) """ then """ dihedral_coeff IAY2-IOY4-ISY1-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY1-IOY4-IAY2)) """ then """ dihedral_coeff IOY2-ISY1-IOY4-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY4-ISY1-IOY3)) """ then """ dihedral_coeff IAY2-IOY4-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY1-IOY4-IAY2)) """ then """ dihedral_coeff IOY3-ISY1-IOY4-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY5-ISY2-IOY1)) """ then """ dihedral_coeff IAY2-IOY5-ISY2-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY2-IOY5-IAY2)) """ then """ dihedral_coeff IOY1-ISY2-IOY5-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY5-ISY2-IOY2)) """ then """ dihedral_coeff IAY2-IOY5-ISY2-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY2-IOY5-IAY2)) """ then """ dihedral_coeff IOY2-ISY2-IOY5-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY5-ISY2-IOY3)) """ then """ dihedral_coeff IAY2-IOY5-ISY2-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY2-IOY5-IAY2)) """ then """ dihedral_coeff IOY3-ISY2-IOY5-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY7-IAY1-IOY5)) """ then """ dihedral_coeff IAY2-IOY7-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY1-IOY7-IAY2)) """ then """ dihedral_coeff IOY5-IAY1-IOY7-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY7-IAY1-IOY6)) """ then """ dihedral_coeff IAY2-IOY7-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY7-IAY2)) """ then """ dihedral_coeff IOY6-IAY1-IOY7-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY7-IAY1-IOY8)) """ then """ dihedral_coeff IAY2-IOY7-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY1-IOY7-IAY2)) """ then """ dihedral_coeff IOY8-IAY1-IOY7-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY7-IAY1-IOY9)) """ then """ dihedral_coeff IAY2-IOY7-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY7-IAY2)) """ then """ dihedral_coeff IOY9-IAY1-IOY7-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY1-ISY2-IOY2)) """ then """ dihedral_coeff ISY1-IOY1-ISY2-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY2-IOY1-ISY1)) """ then """ dihedral_coeff IOY2-ISY2-IOY1-ISY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY3-ISY2-IOY2)) """ then """ dihedral_coeff ISY1-IOY3-ISY2-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY2-IOY3-ISY1)) """ then """ dihedral_coeff IOY2-ISY2-IOY3-ISY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY1-ISY1-IOY3)) """ then """ dihedral_coeff ISY2-IOY1-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY1-IOY1-ISY2)) """ then """ dihedral_coeff IOY3-ISY1-IOY1-ISY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY3-ISY1-IOY1)) """ then """ dihedral_coeff ISY2-IOY3-ISY1-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY1-IOY3-ISY2)) """ then """ dihedral_coeff IOY1-ISY1-IOY3-ISY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY1-IOY7-IAY2)) """ then """ dihedral_coeff IOY1-ISY1-IOY7-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY7-ISY1-IOY1)) """ then """ dihedral_coeff IAY2-IOY7-ISY1-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY1-IOY2-ISY2)) """ then """ dihedral_coeff IOY3-ISY1-IOY2-ISY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY2-ISY1-IOY3)) """ then """ dihedral_coeff ISY2-IOY2-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY1-IOY6-IHOY)) """ then """ dihedral_coeff IOY4-IAY1-IOY6-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY6-IAY1-IOY4)) """ then """ dihedral_coeff IHOY-IOY6-IAY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY5-ISY2)) """ then """ dihedral_coeff IOY4-IAY2-IOY5-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY5-IAY2-IOY4)) """ then """ dihedral_coeff ISY2-IOY5-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY6-IHOY)) """ then """ dihedral_coeff IOY4-IAY2-IOY6-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY6-IAY2-IOY4)) """ then """ dihedral_coeff IHOY-IOY6-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-ISY1-IOY1-ISY2)) """ then """ dihedral_coeff IOY4-ISY1-IOY1-ISY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY1-ISY1-IOY4)) """ then """ dihedral_coeff ISY2-IOY1-ISY1-IOY4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-ISY1-IOY2-ISY2)) """ then """ dihedral_coeff IOY4-ISY1-IOY2-ISY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY2-ISY1-IOY4)) """ then """ dihedral_coeff ISY2-IOY2-ISY1-IOY4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY1-IOY6-IHOY)) """ then """ dihedral_coeff IOY5-IAY1-IOY6-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY6-IAY1-IOY5)) """ then """ dihedral_coeff IHOY-IOY6-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY4-ISY1)) """ then """ dihedral_coeff IOY5-IAY2-IOY4-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY4-IAY2-IOY5)) """ then """ dihedral_coeff ISY1-IOY4-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY6-IHOY)) """ then """ dihedral_coeff IOY5-IAY2-IOY6-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY6-IAY2-IOY5)) """ then """ dihedral_coeff IHOY-IOY6-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-ISY2-IOY1-ISY1)) """ then """ dihedral_coeff IOY5-ISY2-IOY1-ISY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY1-ISY2-IOY5)) """ then """ dihedral_coeff ISY1-IOY1-ISY2-IOY5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-ISY2-IOY2-ISY1)) """ then """ dihedral_coeff IOY5-ISY2-IOY2-ISY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY2-ISY2-IOY5)) """ then """ dihedral_coeff ISY1-IOY2-ISY2-IOY5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY4-ISY1)) """ then """ dihedral_coeff IOY6-IAY1-IOY4-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY4-IAY1-IOY6)) """ then """ dihedral_coeff ISY1-IOY4-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY5-ISY2)) """ then """ dihedral_coeff IOY6-IAY1-IOY5-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY5-IAY1-IOY6)) """ then """ dihedral_coeff ISY2-IOY5-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IMY1-IOY5-ISY2)) """ then """ dihedral_coeff IOY6-IMY1-IOY5-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY5-IMY1-IOY6)) """ then """ dihedral_coeff ISY2-IOY5-IMY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY4-ISY1)) """ then """ dihedral_coeff IOY6-IAY2-IOY4-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY4-IAY2-IOY6)) """ then """ dihedral_coeff ISY1-IOY4-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY5-ISY2)) """ then """ dihedral_coeff IOY6-IAY2-IOY5-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY5-IAY2-IOY6)) """ then """ dihedral_coeff ISY2-IOY5-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY4-ISY1)) """ then """ dihedral_coeff IOY7-IAY1-IOY4-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY4-IAY1-IOY7)) """ then """ dihedral_coeff ISY1-IOY4-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY6-IHOY)) """ then """ dihedral_coeff IOY7-IAY1-IOY6-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY6-IAY1-IOY7)) """ then """ dihedral_coeff IHOY-IOY6-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY4-ISY1)) """ then """ dihedral_coeff IOY7-IAY2-IOY4-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY4-IAY2-IOY7)) """ then """ dihedral_coeff ISY1-IOY4-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY5-ISY2)) """ then """ dihedral_coeff IOY7-IAY2-IOY5-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY5-IAY2-IOY7)) """ then """ dihedral_coeff ISY2-IOY5-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY6-IHOY)) """ then """ dihedral_coeff IOY7-IAY2-IOY6-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY6-IAY2-IOY7)) """ then """ dihedral_coeff IHOY-IOY6-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY4-ISY1)) """ then """ dihedral_coeff IOY8-IAY2-IOY4-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY4-IAY2-IOY8)) """ then """ dihedral_coeff ISY1-IOY4-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY5-ISY2)) """ then """ dihedral_coeff IOY8-IAY2-IOY5-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY5-IAY2-IOY8)) """ then """ dihedral_coeff ISY2-IOY5-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY6-IHOY)) """ then """ dihedral_coeff IOY8-IAY2-IOY6-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY6-IAY2-IOY8)) """ then """ dihedral_coeff IHOY-IOY6-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY4-ISY1)) """ then """ dihedral_coeff IOY9-IAY1-IOY4-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY4-IAY1-IOY9)) """ then """ dihedral_coeff ISY1-IOY4-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY5-ISY2)) """ then """ dihedral_coeff IOY9-IAY1-IOY5-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY5-IAY1-IOY9)) """ then """ dihedral_coeff ISY2-IOY5-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IMY1-IOY5-ISY2)) """ then """ dihedral_coeff IOY9-IMY1-IOY5-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY5-IMY1-IOY9)) """ then """ dihedral_coeff ISY2-IOY5-IMY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY6-IHOY)) """ then """ dihedral_coeff IOY9-IAY1-IOY6-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY6-IAY1-IOY9)) """ then """ dihedral_coeff IHOY-IOY6-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY4-ISY1)) """ then """ dihedral_coeff IOY9-IAY2-IOY4-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY4-IAY2-IOY9)) """ then """ dihedral_coeff ISY1-IOY4-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY5-ISY2)) """ then """ dihedral_coeff IOY9-IAY2-IOY5-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY5-IAY2-IOY9)) """ then """ dihedral_coeff ISY2-IOY5-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY6-IHOY)) """ then """ dihedral_coeff IOY9-IAY2-IOY6-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY6-IAY2-IOY9)) """ then """ dihedral_coeff IHOY-IOY6-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY5-IAYT2-IOY1)) """ then """ dihedral_coeff IAY1-IOY5-IAYT2-IOY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-IAYT2-IOY5-IAY1)) """ then """ dihedral_coeff IOY1-IAYT2-IOY5-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY5-IAYT2-IOY2)) """ then """ dihedral_coeff IAY1-IOY5-IAYT2-IOY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-IAYT2-IOY5-IAY1)) """ then """ dihedral_coeff IOY2-IAYT2-IOY5-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY5-IAYT2-IOY3)) """ then """ dihedral_coeff IAY1-IOY5-IAYT2-IOY3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-IAYT2-IOY5-IAY1)) """ then """ dihedral_coeff IOY3-IAYT2-IOY5-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY8-IAYT2-IOY1)) """ then """ dihedral_coeff IAY1-IOY8-IAYT2-IOY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-IAYT2-IOY8-IAY1)) """ then """ dihedral_coeff IOY1-IAYT2-IOY8-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY8-IAYT2-IOY2)) """ then """ dihedral_coeff IAY1-IOY8-IAYT2-IOY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-IAYT2-IOY8-IAY1)) """ then """ dihedral_coeff IOY2-IAYT2-IOY8-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY8-IAYT2-IOY3)) """ then """ dihedral_coeff IAY1-IOY8-IAYT2-IOY3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-IAYT2-IOY8-IAY1)) """ then """ dihedral_coeff IOY3-IAYT2-IOY8-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY5-IAYT2-IOY1)) """ then """ dihedral_coeff IAY2-IOY5-IAYT2-IOY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-IAYT2-IOY5-IAY2)) """ then """ dihedral_coeff IOY1-IAYT2-IOY5-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY5-IAYT2-IOY2)) """ then """ dihedral_coeff IAY2-IOY5-IAYT2-IOY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-IAYT2-IOY5-IAY2)) """ then """ dihedral_coeff IOY2-IAYT2-IOY5-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY5-IAYT2-IOY3)) """ then """ dihedral_coeff IAY2-IOY5-IAYT2-IOY3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-IAYT2-IOY5-IAY2)) """ then """ dihedral_coeff IOY3-IAYT2-IOY5-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY8-IAYT2-IOY1)) """ then """ dihedral_coeff IAY2-IOY8-IAYT2-IOY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-IAYT2-IOY8-IAY2)) """ then """ dihedral_coeff IOY1-IAYT2-IOY8-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY8-IAYT2-IOY2)) """ then """ dihedral_coeff IAY2-IOY8-IAYT2-IOY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-IAYT2-IOY8-IAY2)) """ then """ dihedral_coeff IOY2-IAYT2-IOY8-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY8-IAYT2-IOY3)) """ then """ dihedral_coeff IAY2-IOY8-IAYT2-IOY3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-IAYT2-IOY8-IAY2)) """ then """ dihedral_coeff IOY3-IAYT2-IOY8-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY1-ISY1-IOY2)) """ then """ dihedral_coeff IAYT2-IOY1-ISY1-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY1-IOY1-IAYT2)) """ then """ dihedral_coeff IOY2-ISY1-IOY1-IAYT2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY1-ISY1-IOY3)) """ then """ dihedral_coeff IAYT2-IOY1-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY1-IOY1-IAYT2)) """ then """ dihedral_coeff IOY3-ISY1-IOY1-IAYT2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY1-ISY1-IOY4)) """ then """ dihedral_coeff IAYT2-IOY1-ISY1-IOY4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-ISY1-IOY1-IAYT2)) """ then """ dihedral_coeff IOY4-ISY1-IOY1-IAYT2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY1-ISY1-IOY7)) """ then """ dihedral_coeff IAYT2-IOY1-ISY1-IOY7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-ISY1-IOY1-IAYT2)) """ then """ dihedral_coeff IOY7-ISY1-IOY1-IAYT2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY2-ISY1-IOY1)) """ then """ dihedral_coeff IAYT2-IOY2-ISY1-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY1-IOY2-IAYT2)) """ then """ dihedral_coeff IOY1-ISY1-IOY2-IAYT2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY2-ISY1-IOY3)) """ then """ dihedral_coeff IAYT2-IOY2-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY1-IOY2-IAYT2)) """ then """ dihedral_coeff IOY3-ISY1-IOY2-IAYT2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY2-ISY1-IOY7)) """ then """ dihedral_coeff IAYT2-IOY2-ISY1-IOY7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-ISY1-IOY2-IAYT2)) """ then """ dihedral_coeff IOY7-ISY1-IOY2-IAYT2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY2-ISY1-IOY4)) """ then """ dihedral_coeff IAYT2-IOY2-ISY1-IOY4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-ISY1-IOY2-IAYT2)) """ then """ dihedral_coeff IOY4-ISY1-IOY2-IAYT2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY3-ISY1-IOY1)) """ then """ dihedral_coeff IAYT2-IOY3-ISY1-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY1-IOY3-IAYT2)) """ then """ dihedral_coeff IOY1-ISY1-IOY3-IAYT2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY3-ISY1-IOY2)) """ then """ dihedral_coeff IAYT2-IOY3-ISY1-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY1-IOY3-IAYT2)) """ then """ dihedral_coeff IOY2-ISY1-IOY3-IAYT2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY3-ISY1-IOY4)) """ then """ dihedral_coeff IAYT2-IOY3-ISY1-IOY4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-ISY1-IOY3-IAYT2)) """ then """ dihedral_coeff IOY4-ISY1-IOY3-IAYT2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY3-ISY1-IOY7)) """ then """ dihedral_coeff IAYT2-IOY3-ISY1-IOY7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-ISY1-IOY3-IAYT2)) """ then """ dihedral_coeff IOY7-ISY1-IOY3-IAYT2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY5-IAY1-IOY4)) """ then """ dihedral_coeff IAYT2-IOY5-IAY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY1-IOY5-IAYT2)) """ then """ dihedral_coeff IOY4-IAY1-IOY5-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY5-IAY1-IOY6)) """ then """ dihedral_coeff IAYT2-IOY5-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY5-IAYT2)) """ then """ dihedral_coeff IOY6-IAY1-IOY5-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY5-IAY1-IOY7)) """ then """ dihedral_coeff IAYT2-IOY5-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY5-IAYT2)) """ then """ dihedral_coeff IOY7-IAY1-IOY5-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY5-IAY1-IOY8)) """ then """ dihedral_coeff IAYT2-IOY5-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY1-IOY5-IAYT2)) """ then """ dihedral_coeff IOY8-IAY1-IOY5-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY5-IAY1-IOY9)) """ then """ dihedral_coeff IAYT2-IOY5-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY5-IAYT2)) """ then """ dihedral_coeff IOY9-IAY1-IOY5-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY5-IAY2-IOY4)) """ then """ dihedral_coeff IAYT2-IOY5-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY5-IAYT2)) """ then """ dihedral_coeff IOY4-IAY2-IOY5-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY5-IAY2-IOY6)) """ then """ dihedral_coeff IAYT2-IOY5-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY5-IAYT2)) """ then """ dihedral_coeff IOY6-IAY2-IOY5-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY5-IAY2-IOY7)) """ then """ dihedral_coeff IAYT2-IOY5-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY5-IAYT2)) """ then """ dihedral_coeff IOY7-IAY2-IOY5-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY5-IAY2-IOY8)) """ then """ dihedral_coeff IAYT2-IOY5-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY5-IAYT2)) """ then """ dihedral_coeff IOY8-IAY2-IOY5-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY5-IAY2-IOY9)) """ then """ dihedral_coeff IAYT2-IOY5-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY5-IAYT2)) """ then """ dihedral_coeff IOY9-IAY2-IOY5-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY8-IAY1-IOY4)) """ then """ dihedral_coeff IAYT2-IOY8-IAY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY1-IOY8-IAYT2)) """ then """ dihedral_coeff IOY4-IAY1-IOY8-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY8-IAY1-IOY5)) """ then """ dihedral_coeff IAYT2-IOY8-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY1-IOY8-IAYT2)) """ then """ dihedral_coeff IOY5-IAY1-IOY8-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY8-IAY1-IOY6)) """ then """ dihedral_coeff IAYT2-IOY8-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY8-IAYT2)) """ then """ dihedral_coeff IOY6-IAY1-IOY8-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY8-IAY1-IOY7)) """ then """ dihedral_coeff IAYT2-IOY8-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY8-IAYT2)) """ then """ dihedral_coeff IOY7-IAY1-IOY8-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY8-IAY1-IOY9)) """ then """ dihedral_coeff IAYT2-IOY8-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY8-IAYT2)) """ then """ dihedral_coeff IOY9-IAY1-IOY8-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY8-IAY2-IOY5)) """ then """ dihedral_coeff IAYT2-IOY8-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY8-IAYT2)) """ then """ dihedral_coeff IOY5-IAY2-IOY8-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY8-IAY2-IOY7)) """ then """ dihedral_coeff IAYT2-IOY8-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY8-IAYT2)) """ then """ dihedral_coeff IOY7-IAY2-IOY8-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY8-IAY2-IOY6)) """ then """ dihedral_coeff IAYT2-IOY8-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY8-IAYT2)) """ then """ dihedral_coeff IOY6-IAY2-IOY8-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY8-IAY2-IOY4)) """ then """ dihedral_coeff IAYT2-IOY8-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY8-IAYT2)) """ then """ dihedral_coeff IOY4-IAY2-IOY8-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY8-IAY2-IOY9)) """ then """ dihedral_coeff IAYT2-IOY8-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY8-IAYT2)) """ then """ dihedral_coeff IOY9-IAY2-IOY8-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY1-IAYT2-IOY2)) """ then """ dihedral_coeff ISY1-IOY1-IAYT2-IOY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-IAYT2-IOY1-ISY1)) """ then """ dihedral_coeff IOY2-IAYT2-IOY1-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY1-IAYT2-IOY3)) """ then """ dihedral_coeff ISY1-IOY1-IAYT2-IOY3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-IAYT2-IOY1-ISY1)) """ then """ dihedral_coeff IOY3-IAYT2-IOY1-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY1-IAYT2-IOY5)) """ then """ dihedral_coeff ISY1-IOY1-IAYT2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAYT2-IOY1-ISY1)) """ then """ dihedral_coeff IOY5-IAYT2-IOY1-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY1-IAYT2-IOY8)) """ then """ dihedral_coeff ISY1-IOY1-IAYT2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAYT2-IOY1-ISY1)) """ then """ dihedral_coeff IOY8-IAYT2-IOY1-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY2-IAYT2-IOY1)) """ then """ dihedral_coeff ISY1-IOY2-IAYT2-IOY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-IAYT2-IOY2-ISY1)) """ then """ dihedral_coeff IOY1-IAYT2-IOY2-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY2-IAYT2-IOY3)) """ then """ dihedral_coeff ISY1-IOY2-IAYT2-IOY3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-IAYT2-IOY2-ISY1)) """ then """ dihedral_coeff IOY3-IAYT2-IOY2-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY2-IAYT2-IOY5)) """ then """ dihedral_coeff ISY1-IOY2-IAYT2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAYT2-IOY2-ISY1)) """ then """ dihedral_coeff IOY5-IAYT2-IOY2-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY2-IAYT2-IOY8)) """ then """ dihedral_coeff ISY1-IOY2-IAYT2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAYT2-IOY2-ISY1)) """ then """ dihedral_coeff IOY8-IAYT2-IOY2-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY3-IAYT2-IOY1)) """ then """ dihedral_coeff ISY1-IOY3-IAYT2-IOY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-IAYT2-IOY3-ISY1)) """ then """ dihedral_coeff IOY1-IAYT2-IOY3-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY3-IAYT2-IOY2)) """ then """ dihedral_coeff ISY1-IOY3-IAYT2-IOY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-IAYT2-IOY3-ISY1)) """ then """ dihedral_coeff IOY2-IAYT2-IOY3-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY3-IAYT2-IOY5)) """ then """ dihedral_coeff ISY1-IOY3-IAYT2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAYT2-IOY3-ISY1)) """ then """ dihedral_coeff IOY5-IAYT2-IOY3-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY3-IAYT2-IOY8)) """ then """ dihedral_coeff ISY1-IOY3-IAYT2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAYT2-IOY3-ISY1)) """ then """ dihedral_coeff IOY8-IAYT2-IOY3-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY2-IOY8-IAY1)) """ then """ dihedral_coeff IOY2-ISY2-IOY8-IAY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY8-ISY2-IOY2)) """ then """ dihedral_coeff IAY1-IOY8-ISY2-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY1-IOY4-ISY1)) """ then """ dihedral_coeff IOY5-IAY1-IOY4-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY4-IAY1-IOY5)) """ then """ dihedral_coeff ISY1-IOY4-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY5-ISY2)) """ then """ dihedral_coeff IOY7-IAY1-IOY5-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY5-IAY1-IOY7)) """ then """ dihedral_coeff ISY2-IOY5-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY1-IOY4-ISY1)) """ then """ dihedral_coeff IOY8-IAY1-IOY4-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY4-IAY1-IOY8)) """ then """ dihedral_coeff ISY1-IOY4-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY1-IOY5-ISY2)) """ then """ dihedral_coeff IOY8-IAY1-IOY5-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY5-IAY1-IOY8)) """ then """ dihedral_coeff ISY2-IOY5-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY1-IOY6-IHOY)) """ then """ dihedral_coeff IOY8-IAY1-IOY6-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY6-IAY1-IOY8)) """ then """ dihedral_coeff IHOY-IOY6-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY3-ISY2-IOY5)) """ then """ dihedral_coeff ISY1-IOY3-ISY2-IOY5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-ISY2-IOY3-ISY1)) """ then """ dihedral_coeff IOY5-ISY2-IOY3-ISY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY3-ISY1-IOY4)) """ then """ dihedral_coeff ISY2-IOY3-ISY1-IOY4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-ISY1-IOY3-ISY2)) """ then """ dihedral_coeff IOY4-ISY1-IOY3-ISY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY5-IAY1-IOY4)) """ then """ dihedral_coeff ISY2-IOY5-IAY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY1-IOY5-ISY2)) """ then """ dihedral_coeff IOY4-IAY1-IOY5-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY1-IOY1-IOY2)) """ then """ dihedral_coeff IOY3-ISY1-IOY1-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-IOY1-ISY1-IOY3)) """ then """ dihedral_coeff IOY2-IOY1-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY1-IOY2-IOY1)) """ then """ dihedral_coeff IOY3-ISY1-IOY2-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-IOY2-ISY1-IOY3)) """ then """ dihedral_coeff IOY1-IOY2-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY2-IOY1-IOY3)) """ then """ dihedral_coeff IOY2-ISY2-IOY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-IOY1-ISY2-IOY2)) """ then """ dihedral_coeff IOY3-IOY1-ISY2-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY2-IOY3-IOY1)) """ then """ dihedral_coeff IOY2-ISY2-IOY3-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-IOY3-ISY2-IOY2)) """ then """ dihedral_coeff IOY1-IOY3-ISY2-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY1-IOY2-IHOY)) """ then """ dihedral_coeff IOY1-ISY1-IOY2-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY2-ISY1-IOY1)) """ then """ dihedral_coeff IHOY-IOY2-ISY1-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY2-IOY2-IHOY)) """ then """ dihedral_coeff IOY1-ISY2-IOY2-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY2-ISY2-IOY1)) """ then """ dihedral_coeff IHOY-IOY2-ISY2-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY1-IOY3-IHOY)) """ then """ dihedral_coeff IOY1-ISY1-IOY3-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY3-ISY1-IOY1)) """ then """ dihedral_coeff IHOY-IOY3-ISY1-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY2-IOY3-IHOY)) """ then """ dihedral_coeff IOY1-ISY2-IOY3-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY3-ISY2-IOY1)) """ then """ dihedral_coeff IHOY-IOY3-ISY2-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY1-IOY1-IHOY)) """ then """ dihedral_coeff IOY2-ISY1-IOY1-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY1-ISY1-IOY2)) """ then """ dihedral_coeff IHOY-IOY1-ISY1-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY1-IOY3-IHOY)) """ then """ dihedral_coeff IOY2-ISY1-IOY3-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY3-ISY1-IOY2)) """ then """ dihedral_coeff IHOY-IOY3-ISY1-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY2-IOY3-IHOY)) """ then """ dihedral_coeff IOY2-ISY2-IOY3-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY3-ISY2-IOY2)) """ then """ dihedral_coeff IHOY-IOY3-ISY2-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY2-IOY1-IHOY)) """ then """ dihedral_coeff IOY3-ISY2-IOY1-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY1-ISY2-IOY3)) """ then """ dihedral_coeff IHOY-IOY1-ISY2-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY2-IOY2-IHOY)) """ then """ dihedral_coeff IOY3-ISY2-IOY2-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY2-ISY2-IOY3)) """ then """ dihedral_coeff IHOY-IOY2-ISY2-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-ISY1-IOY2-IHOY)) """ then """ dihedral_coeff IOY4-ISY1-IOY2-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY2-ISY1-IOY4)) """ then """ dihedral_coeff IHOY-IOY2-ISY1-IOY4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-ISY1-IOY3-IHOY)) """ then """ dihedral_coeff IOY4-ISY1-IOY3-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY3-ISY1-IOY4)) """ then """ dihedral_coeff IHOY-IOY3-ISY1-IOY4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-ISY2-IOY2-IHOY)) """ then """ dihedral_coeff IOY5-ISY2-IOY2-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY2-ISY2-IOY5)) """ then """ dihedral_coeff IHOY-IOY2-ISY2-IOY5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-ISY2-IOY3-IHOY)) """ then """ dihedral_coeff IOY5-ISY2-IOY3-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY3-ISY2-IOY5)) """ then """ dihedral_coeff IHOY-IOY3-ISY2-IOY5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-ISY1-IOY1-IHOY)) """ then """ dihedral_coeff IOY7-ISY1-IOY1-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY1-ISY1-IOY7)) """ then """ dihedral_coeff IHOY-IOY1-ISY1-IOY7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-ISY1-IOY3-IHOY)) """ then """ dihedral_coeff IOY7-ISY1-IOY3-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY3-ISY1-IOY7)) """ then """ dihedral_coeff IHOY-IOY3-ISY1-IOY7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-ISY2-IOY1-IHOY)) """ then """ dihedral_coeff IOY8-ISY2-IOY1-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY1-ISY2-IOY8)) """ then """ dihedral_coeff IHOY-IOY1-ISY2-IOY8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-ISY2-IOY3-IHOY)) """ then """ dihedral_coeff IOY8-ISY2-IOY3-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY3-ISY2-IOY8)) """ then """ dihedral_coeff IHOY-IOY3-ISY2-IOY8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-ISY2-IOY2-IHOY)) """ then """ dihedral_coeff IOY8-ISY2-IOY2-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY2-ISY2-IOY8)) """ then """ dihedral_coeff IHOY-IOY2-ISY2-IOY8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY1-IOY1-IHOY)) """ then """ dihedral_coeff IOY3-ISY1-IOY1-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY1-ISY1-IOY3)) """ then """ dihedral_coeff IHOY-IOY1-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-ISY1-IOY1-IHOY)) """ then """ dihedral_coeff IOY4-ISY1-IOY1-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY1-ISY1-IOY4)) """ then """ dihedral_coeff IHOY-IOY1-ISY1-IOY4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY2-IOY1-IHOY)) """ then """ dihedral_coeff IOY2-ISY2-IOY1-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY1-ISY2-IOY2)) """ then """ dihedral_coeff IHOY-IOY1-ISY2-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-ISY2-IOY1-IHOY)) """ then """ dihedral_coeff IOY5-ISY2-IOY1-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY1-ISY2-IOY5)) """ then """ dihedral_coeff IHOY-IOY1-ISY2-IOY5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-IAYT2-IOY2-IHOY)) """ then """ dihedral_coeff IOY1-IAYT2-IOY2-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY2-IAYT2-IOY1)) """ then """ dihedral_coeff IHOY-IOY2-IAYT2-IOY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-IAYT2-IOY2-IHOY)) """ then """ dihedral_coeff IOY3-IAYT2-IOY2-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY2-IAYT2-IOY3)) """ then """ dihedral_coeff IHOY-IOY2-IAYT2-IOY3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAYT2-IOY2-IHOY)) """ then """ dihedral_coeff IOY8-IAYT2-IOY2-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY2-IAYT2-IOY8)) """ then """ dihedral_coeff IHOY-IOY2-IAYT2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAYT2-IOY2-IHOY)) """ then """ dihedral_coeff IOY5-IAYT2-IOY2-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY2-IAYT2-IOY5)) """ then """ dihedral_coeff IHOY-IOY2-IAYT2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY8-ISY2-IOY5)) """ then """ dihedral_coeff IAY2-IOY8-ISY2-IOY5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-ISY2-IOY8-IAY2)) """ then """ dihedral_coeff IOY5-ISY2-IOY8-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY1-IOY2-IHOK)) """ then """ dihedral_coeff IOY1-ISY1-IOY2-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY2-ISY1-IOY1)) """ then """ dihedral_coeff IHOK-IOY2-ISY1-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY1-IOY3-IHOK)) """ then """ dihedral_coeff IOY1-ISY1-IOY3-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY3-ISY1-IOY1)) """ then """ dihedral_coeff IHOK-IOY3-ISY1-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY2-IOY2-IHOK)) """ then """ dihedral_coeff IOY1-ISY2-IOY2-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY2-ISY2-IOY1)) """ then """ dihedral_coeff IHOK-IOY2-ISY2-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY2-IOY3-IHOK)) """ then """ dihedral_coeff IOY1-ISY2-IOY3-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY3-ISY2-IOY1)) """ then """ dihedral_coeff IHOK-IOY3-ISY2-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY1-IOY3-IHOK)) """ then """ dihedral_coeff IOY2-ISY1-IOY3-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY3-ISY1-IOY2)) """ then """ dihedral_coeff IHOK-IOY3-ISY1-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY1-IOY1-IHOK)) """ then """ dihedral_coeff IOY2-ISY1-IOY1-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY1-ISY1-IOY2)) """ then """ dihedral_coeff IHOK-IOY1-ISY1-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY2-IOY1-IHOK)) """ then """ dihedral_coeff IOY2-ISY2-IOY1-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY1-ISY2-IOY2)) """ then """ dihedral_coeff IHOK-IOY1-ISY2-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY2-IOY3-IHOK)) """ then """ dihedral_coeff IOY2-ISY2-IOY3-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY3-ISY2-IOY2)) """ then """ dihedral_coeff IHOK-IOY3-ISY2-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY1-IOY1-IHOK)) """ then """ dihedral_coeff IOY3-ISY1-IOY1-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY1-ISY1-IOY3)) """ then """ dihedral_coeff IHOK-IOY1-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY1-IOY2-IHOK)) """ then """ dihedral_coeff IOY3-ISY1-IOY2-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY2-ISY1-IOY3)) """ then """ dihedral_coeff IHOK-IOY2-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY2-IOY1-IHOK)) """ then """ dihedral_coeff IOY3-ISY2-IOY1-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY1-ISY2-IOY3)) """ then """ dihedral_coeff IHOK-IOY1-ISY2-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY2-IOY2-IHOK)) """ then """ dihedral_coeff IOY3-ISY2-IOY2-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY2-ISY2-IOY3)) """ then """ dihedral_coeff IHOK-IOY2-ISY2-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-ISY1-IOY1-IHOK)) """ then """ dihedral_coeff IOY7-ISY1-IOY1-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY1-ISY1-IOY7)) """ then """ dihedral_coeff IHOK-IOY1-ISY1-IOY7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-ISY1-IOY2-IHOK)) """ then """ dihedral_coeff IOY7-ISY1-IOY2-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY2-ISY1-IOY7)) """ then """ dihedral_coeff IHOK-IOY2-ISY1-IOY7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-ISY1-IOY3-IHOK)) """ then """ dihedral_coeff IOY7-ISY1-IOY3-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY3-ISY1-IOY7)) """ then """ dihedral_coeff IHOK-IOY3-ISY1-IOY7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-ISY2-IOY1-IHOK)) """ then """ dihedral_coeff IOY8-ISY2-IOY1-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY1-ISY2-IOY8)) """ then """ dihedral_coeff IHOK-IOY1-ISY2-IOY8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-ISY2-IOY2-IHOK)) """ then """ dihedral_coeff IOY8-ISY2-IOY2-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY2-ISY2-IOY8)) """ then """ dihedral_coeff IHOK-IOY2-ISY2-IOY8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-ISY2-IOY3-IHOK)) """ then """ dihedral_coeff IOY8-ISY2-IOY3-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY3-ISY2-IOY8)) """ then """ dihedral_coeff IHOK-IOY3-ISY2-IOY8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY1-IOY2-IHOY)) """ then """ dihedral_coeff IOY3-ISY1-IOY2-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY2-ISY1-IOY3)) """ then """ dihedral_coeff IHOY-IOY2-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-ISY1-IOY2-IHOY)) """ then """ dihedral_coeff IOY7-ISY1-IOY2-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY2-ISY1-IOY7)) """ then """ dihedral_coeff IHOY-IOY2-ISY1-IOY7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISC3-IOC12-ISC2-IOC14)) """ then """ dihedral_coeff ISC3-IOC12-ISC2-IOC14 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC14-ISC2-IOC12-ISC3)) """ then """ dihedral_coeff IOC14-ISC2-IOC12-ISC3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISC2-IOC12-ISC2-IOC14)) """ then """ dihedral_coeff ISC2-IOC12-ISC2-IOC14 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC14-ISC2-IOC12-ISC2)) """ then """ dihedral_coeff IOC14-ISC2-IOC12-ISC2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC13-ISC2-IOC14-IHOY)) """ then """ dihedral_coeff IOC13-ISC2-IOC14-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC14-ISC2-IOC13)) """ then """ dihedral_coeff IHOY-IOC14-ISC2-IOC13 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC12-ISC2-IOC14-IHOY)) """ then """ dihedral_coeff IOC12-ISC2-IOC14-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC14-ISC2-IOC12)) """ then """ dihedral_coeff IHOY-IOC14-ISC2-IOC12 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC14-ISC3-IOC14-IHOY)) """ then """ dihedral_coeff IOC14-ISC3-IOC14-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC14-ISC3-IOC14)) """ then """ dihedral_coeff IHOY-IOC14-ISC3-IOC14 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOPEO-ICPEO-ICPEO-IOPEO)) """ then """ dihedral_coeff IOPEO-ICPEO-ICPEO-IOPEO -2.550000000000000 1 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ICPEO-IOPEO-ICPEO-ICPEO)) """ then """ dihedral_coeff ICPEO-IOPEO-ICPEO-ICPEO 0.390000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ICPEO-ICPEO-IOPEO-ICPEO)) """ then """ dihedral_coeff ICPEO-ICPEO-IOPEO-ICPEO 0.390000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ICPEO-IOPEO-ICPEO-IHPEO)) """ then """ dihedral_coeff ICPEO-IOPEO-ICPEO-IHPEO 0.390000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHPEO-ICPEO-IOPEO-ICPEO)) """ then """ dihedral_coeff IHPEO-ICPEO-IOPEO-ICPEO 0.390000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOPEO-ICPEO-ICPEO-IHPEO)) """ then """ dihedral_coeff IOPEO-ICPEO-ICPEO-IHPEO 1.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHPEO-ICPEO-ICPEO-IOPEO)) """ then """ dihedral_coeff IHPEO-ICPEO-ICPEO-IOPEO 1.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHPEO-ICPEO-ICPEO-IHPEO)) """ then """ dihedral_coeff IHPEO-ICPEO-ICPEO-IHPEO 1.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAC1-IOC3-IAC1-IOC4)) """ then """ dihedral_coeff IAC1-IOC3-IAC1-IOC4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC4-IAC1-IOC3-IAC1)) """ then """ dihedral_coeff IOC4-IAC1-IOC3-IAC1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAC1-IOC3-IAC1-IOC3)) """ then """ dihedral_coeff IAC1-IOC3-IAC1-IOC3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC3-IAC1-IOC3-IAC1)) """ then """ dihedral_coeff IOC3-IAC1-IOC3-IAC1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC4-IAC1-IOC4-IHOC)) """ then """ dihedral_coeff IOC4-IAC1-IOC4-IHOC 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC4-IAC1-IOC4)) """ then """ dihedral_coeff IHOC-IOC4-IAC1-IOC4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC4-IAC1-IOC3)) """ then """ dihedral_coeff IHOC-IOC4-IAC1-IOC3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC3-IAC1-IOC4-IHOC)) """ then """ dihedral_coeff IOC3-IAC1-IOC4-IHOC 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC4-IAC2-IOC9-IHOC)) """ then """ dihedral_coeff IOC4-IAC2-IOC9-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC9-IAC2-IOC4)) """ then """ dihedral_coeff IHOC-IOC9-IAC2-IOC4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC5-IAC2-IOC6-IHOC)) """ then """ dihedral_coeff IOC5-IAC2-IOC6-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC6-IAC2-IOC5)) """ then """ dihedral_coeff IHOC-IOC6-IAC2-IOC5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC5-IAC2-IOC7-IHOC)) """ then """ dihedral_coeff IOC5-IAC2-IOC7-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC7-IAC2-IOC5)) """ then """ dihedral_coeff IHOC-IOC7-IAC2-IOC5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC5-IAC2-IOC9-IHOC)) """ then """ dihedral_coeff IOC5-IAC2-IOC9-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC9-IAC2-IOC5)) """ then """ dihedral_coeff IHOC-IOC9-IAC2-IOC5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC5-IAC2-IOC10-IHOC)) """ then """ dihedral_coeff IOC5-IAC2-IOC10-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC10-IAC2-IOC5)) """ then """ dihedral_coeff IHOC-IOC10-IAC2-IOC5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC6-IAC2-IOC5-IHOC)) """ then """ dihedral_coeff IOC6-IAC2-IOC5-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC5-IAC2-IOC6)) """ then """ dihedral_coeff IHOC-IOC5-IAC2-IOC6 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC6-IAC2-IOC7-IHOC)) """ then """ dihedral_coeff IOC6-IAC2-IOC7-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC7-IAC2-IOC6)) """ then """ dihedral_coeff IHOC-IOC7-IAC2-IOC6 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC6-IAC2-IOC8-IHOC)) """ then """ dihedral_coeff IOC6-IAC2-IOC8-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC8-IAC2-IOC6)) """ then """ dihedral_coeff IHOC-IOC8-IAC2-IOC6 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC6-IAC2-IOC10-IHOC)) """ then """ dihedral_coeff IOC6-IAC2-IOC10-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC10-IAC2-IOC6)) """ then """ dihedral_coeff IHOC-IOC10-IAC2-IOC6 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC7-IAC2-IOC5-IHOC)) """ then """ dihedral_coeff IOC7-IAC2-IOC5-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC5-IAC2-IOC7)) """ then """ dihedral_coeff IHOC-IOC5-IAC2-IOC7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC7-IAC2-IOC6-IHOC)) """ then """ dihedral_coeff IOC7-IAC2-IOC6-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC6-IAC2-IOC7)) """ then """ dihedral_coeff IHOC-IOC6-IAC2-IOC7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC7-IAC2-IOC8-IHOC)) """ then """ dihedral_coeff IOC7-IAC2-IOC8-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC8-IAC2-IOC7)) """ then """ dihedral_coeff IHOC-IOC8-IAC2-IOC7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC7-IAC2-IOC9-IHOC)) """ then """ dihedral_coeff IOC7-IAC2-IOC9-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC9-IAC2-IOC7)) """ then """ dihedral_coeff IHOC-IOC9-IAC2-IOC7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC8-IAC2-IOC9-IHOC)) """ then """ dihedral_coeff IOC8-IAC2-IOC9-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC9-IAC2-IOC8)) """ then """ dihedral_coeff IHOC-IOC9-IAC2-IOC8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC8-IAC2-IOC10-IHOC)) """ then """ dihedral_coeff IOC8-IAC2-IOC10-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC10-IAC2-IOC8)) """ then """ dihedral_coeff IHOC-IOC10-IAC2-IOC8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC8-IAC2-IOC6-IHOC)) """ then """ dihedral_coeff IOC8-IAC2-IOC6-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC6-IAC2-IOC8)) """ then """ dihedral_coeff IHOC-IOC6-IAC2-IOC8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC8-IAC2-IOC7-IHOC)) """ then """ dihedral_coeff IOC8-IAC2-IOC7-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC7-IAC2-IOC8)) """ then """ dihedral_coeff IHOC-IOC7-IAC2-IOC8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC9-IAC2-IOC5-IHOC)) """ then """ dihedral_coeff IOC9-IAC2-IOC5-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC5-IAC2-IOC9)) """ then """ dihedral_coeff IHOC-IOC5-IAC2-IOC9 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC9-IAC2-IOC7-IHOC)) """ then """ dihedral_coeff IOC9-IAC2-IOC7-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC7-IAC2-IOC9)) """ then """ dihedral_coeff IHOC-IOC7-IAC2-IOC9 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC9-IAC2-IOC8-IHOC)) """ then """ dihedral_coeff IOC9-IAC2-IOC8-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC8-IAC2-IOC9)) """ then """ dihedral_coeff IHOC-IOC8-IAC2-IOC9 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC9-IAC2-IOC10-IHOC)) """ then """ dihedral_coeff IOC9-IAC2-IOC10-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC10-IAC2-IOC9)) """ then """ dihedral_coeff IHOC-IOC10-IAC2-IOC9 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC10-IAC2-IOC5-IHOC)) """ then """ dihedral_coeff IOC10-IAC2-IOC5-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC5-IAC2-IOC10)) """ then """ dihedral_coeff IHOC-IOC5-IAC2-IOC10 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC10-IAC2-IOC8-IHOC)) """ then """ dihedral_coeff IOC10-IAC2-IOC8-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC8-IAC2-IOC10)) """ then """ dihedral_coeff IHOC-IOC8-IAC2-IOC10 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC10-IAC2-IOC9-IHOC)) """ then """ dihedral_coeff IOC10-IAC2-IOC9-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC9-IAC2-IOC10)) """ then """ dihedral_coeff IHOC-IOC9-IAC2-IOC10 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC10-IAC2-IOC6-IHOC)) """ then """ dihedral_coeff IOC10-IAC2-IOC6-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC6-IAC2-IOC10)) """ then """ dihedral_coeff IHOC-IOC6-IAC2-IOC10 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC12-ISC2-IOC12-IHOY)) """ then """ dihedral_coeff IOC12-ISC2-IOC12-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC12-ISC2-IOC12)) """ then """ dihedral_coeff IHOY-IOC12-ISC2-IOC12 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC12-ISC3-IOC12-IHOY)) """ then """ dihedral_coeff IOC12-ISC3-IOC12-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC12-ISC3-IOC12)) """ then """ dihedral_coeff IHOY-IOC12-ISC3-IOC12 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC13-ISC2-IOC12-IHOY)) """ then """ dihedral_coeff IOC13-ISC2-IOC12-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC12-ISC2-IOC13)) """ then """ dihedral_coeff IHOY-IOC12-ISC2-IOC13 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC14-ISC3-IOC12-IHOY)) """ then """ dihedral_coeff IOC14-ISC3-IOC12-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC12-ISC3-IOC14)) """ then """ dihedral_coeff IHOY-IOC12-ISC3-IOC14 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISC3-IOC12-ISC2-IOC12)) """ then """ dihedral_coeff ISC3-IOC12-ISC2-IOC12 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC12-ISC2-IOC12-ISC3)) """ then """ dihedral_coeff IOC12-ISC2-IOC12-ISC3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISC3-IOC12-ISC2-IOC13)) """ then """ dihedral_coeff ISC3-IOC12-ISC2-IOC13 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC13-ISC2-IOC12-ISC3)) """ then """ dihedral_coeff IOC13-ISC2-IOC12-ISC3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISC3-IOC12-ISC3-IOC12)) """ then """ dihedral_coeff ISC3-IOC12-ISC3-IOC12 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC12-ISC3-IOC12-ISC3)) """ then """ dihedral_coeff IOC12-ISC3-IOC12-ISC3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISC3-IOC12-ISC3-IOC14)) """ then """ dihedral_coeff ISC3-IOC12-ISC3-IOC14 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC14-ISC3-IOC12-ISC3)) """ then """ dihedral_coeff IOC14-ISC3-IOC12-ISC3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISC2-IOC12-ISC3-IOC12)) """ then """ dihedral_coeff ISC2-IOC12-ISC3-IOC12 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC12-ISC3-IOC12-ISC2)) """ then """ dihedral_coeff IOC12-ISC3-IOC12-ISC2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISC2-IOC12-ISC3-IOC14)) """ then """ dihedral_coeff ISC2-IOC12-ISC3-IOC14 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC14-ISC3-IOC12-ISC2)) """ then """ dihedral_coeff IOC14-ISC3-IOC12-ISC2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISC2-IOC12-ISC2-IOC13)) """ then """ dihedral_coeff ISC2-IOC12-ISC2-IOC13 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC13-ISC2-IOC12-ISC2)) """ then """ dihedral_coeff IOC13-ISC2-IOC12-ISC2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISC2-IOC12-ISC2-IOC12)) """ then """ dihedral_coeff ISC2-IOC12-ISC2-IOC12 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC12-ISC2-IOC12-ISC2)) """ then """ dihedral_coeff IOC12-ISC2-IOC12-ISC2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC12-ISC3-IOC14-IHOY)) """ then """ dihedral_coeff IOC12-ISC3-IOC14-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC14-ISC3-IOC12)) """ then """ dihedral_coeff IHOY-IOC14-ISC3-IOC12 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC14-ISC2-IOC12-IHOY)) """ then """ dihedral_coeff IOC14-ISC2-IOC12-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC12-ISC2-IOC14)) """ then """ dihedral_coeff IHOY-IOC12-ISC2-IOC14 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISC4-IOC23-ISC4-IOC23)) """ then """ dihedral_coeff ISC4-IOC23-ISC4-IOC23 0.000000000000000 2 0 0.000000000000000 """ dihedral_coeff ISC4-IOC23-ISC4-IOC23 0.000000000000000 2 0 0.000000000000000 if """ $(is_typelabel(dihedral,IOC23-ISC4-IOC23-ISC4)) """ then """ dihedral_coeff IOC23-ISC4-IOC23-ISC4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC23-ISC4-IOC23-IHOY)) """ then """ dihedral_coeff IOC23-ISC4-IOC23-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC23-ISC4-IOC23)) """ then """ dihedral_coeff IHOY-IOC23-ISC4-IOC23 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC11-IOC11-IS_AN-IOC11)) """ then """ dihedral_coeff IOC11-IOC11-IS_AN-IOC11 0.000000000000000 1 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC11-IS_AN-IOC11-IOC11)) """ then """ dihedral_coeff IOC11-IS_AN-IOC11-IOC11 0.000000000000000 1 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC24-ISC4-IOC24)) """ then """ dihedral_coeff IHOY-IOC24-ISC4-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISC4-IOC24-IHOY)) """ then """ dihedral_coeff IOC24-ISC4-IOC24-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISC4-IOC23-ISC4)) """ then """ dihedral_coeff IOC24-ISC4-IOC23-ISC4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISC4-IOC23-ISC4-IOC24)) """ then """ dihedral_coeff ISC4-IOC23-ISC4-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISC4-IOC24-ISC4)) """ then """ dihedral_coeff IOC24-ISC4-IOC24-ISC4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISC4-IOC24-ISC4-IOC24)) """ then """ dihedral_coeff ISC4-IOC24-ISC4-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC23-ISC4-IOC24-IHOY)) """ then """ dihedral_coeff IOC23-ISC4-IOC24-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC24-ISC4-IOC23)) """ then """ dihedral_coeff IHOY-IOC24-ISC4-IOC23 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY7-ISY1-IOC24)) """ then """ dihedral_coeff IAY1-IOY7-ISY1-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY1-IOY7-IAY1)) """ then """ dihedral_coeff IOC24-ISY1-IOY7-IAY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY8-ISY2-IOC24)) """ then """ dihedral_coeff IAY1-IOY8-ISY2-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY2-IOY8-IAY1)) """ then """ dihedral_coeff IOC24-ISY2-IOY8-IAY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY2-ISY2-IOC24)) """ then """ dihedral_coeff ISY1-IOY2-ISY2-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY2-IOY2-ISY1)) """ then """ dihedral_coeff IOC24-ISY2-IOY2-ISY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY1-ISY2-IOC24)) """ then """ dihedral_coeff ISY1-IOY1-ISY2-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY2-IOY1-ISY1)) """ then """ dihedral_coeff IOC24-ISY2-IOY1-ISY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY1-IOY2-ISY2)) """ then """ dihedral_coeff IOC24-ISY1-IOY2-ISY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY2-ISY1-IOC24)) """ then """ dihedral_coeff ISY2-IOY2-ISY1-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY1-IOY1-ISY2)) """ then """ dihedral_coeff IOC24-ISY1-IOY1-ISY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY1-ISY1-IOC24)) """ then """ dihedral_coeff ISY2-IOY1-ISY1-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC24-ISY1-IOY7)) """ then """ dihedral_coeff IHOY-IOC24-ISY1-IOY7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-ISY1-IOC24-IHOY)) """ then """ dihedral_coeff IOY7-ISY1-IOC24-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC24-ISY1-IOY2)) """ then """ dihedral_coeff IHOY-IOC24-ISY1-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY1-IOC24-IHOY)) """ then """ dihedral_coeff IOY2-ISY1-IOC24-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC24-ISY1-IOY1)) """ then """ dihedral_coeff IHOY-IOC24-ISY1-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY1-IOC24-IHOY)) """ then """ dihedral_coeff IOY1-ISY1-IOC24-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC24-ISY2-IOY2)) """ then """ dihedral_coeff IHOY-IOC24-ISY2-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY2-IOC24-IHOY)) """ then """ dihedral_coeff IOY2-ISY2-IOC24-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY8-ISY2-IOC24)) """ then """ dihedral_coeff IAY2-IOY8-ISY2-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY2-IOY8-IAY2)) """ then """ dihedral_coeff IOC24-ISY2-IOY8-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY2-IOY3-ISY1)) """ then """ dihedral_coeff IOC24-ISY2-IOY3-ISY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY3-ISY2-IOC24)) """ then """ dihedral_coeff ISY1-IOY3-ISY2-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC24-ISY2-IOY8)) """ then """ dihedral_coeff IHOY-IOC24-ISY2-IOY8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-ISY2-IOC24-IHOY)) """ then """ dihedral_coeff IOY8-ISY2-IOC24-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC24-ISY2-IOY1)) """ then """ dihedral_coeff IHOY-IOC24-ISY2-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY2-IOC24-IHOY)) """ then """ dihedral_coeff IOY1-ISY2-IOC24-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC24-ISY2-IOY3)) """ then """ dihedral_coeff IHOY-IOC24-ISY2-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY2-IOC24-IHOY)) """ then """ dihedral_coeff IOY3-ISY2-IOC24-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY7-ISY1-IOC24)) """ then """ dihedral_coeff IAY2-IOY7-ISY1-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY1-IOY7-IAY2)) """ then """ dihedral_coeff IOC24-ISY1-IOY7-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY3-ISY1-IOC24)) """ then """ dihedral_coeff ISY2-IOY3-ISY1-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY1-IOY3-ISY2)) """ then """ dihedral_coeff IOC24-ISY1-IOY3-ISY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC24-ISY1-IOY3)) """ then """ dihedral_coeff IHOY-IOC24-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY1-IOC24-IHOY)) """ then """ dihedral_coeff IOY3-ISY1-IOC24-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY2-IOC24-IHOY)) """ then """ dihedral_coeff IOC24-ISY2-IOC24-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC24-ISY2-IOC24)) """ then """ dihedral_coeff IHOY-IOC24-ISY2-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY1-IOC24-IHOY)) """ then """ dihedral_coeff IOC24-ISY1-IOC24-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC24-ISY1-IOC24)) """ then """ dihedral_coeff IHOY-IOC24-ISY1-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY9-IHOY)) """ then """ dihedral_coeff IOY9-IAY1-IOY9-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY9-IAY1-IOY9)) """ then """ dihedral_coeff IHOY-IOY9-IAY1-IOY9 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY9-IAY2)) """ then """ dihedral_coeff IOY9-IAY1-IOY9-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY9-IAY1-IOY9)) """ then """ dihedral_coeff IAY2-IOY9-IAY1-IOY9 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY9-IAY2-IOY9)) """ then """ dihedral_coeff IAY1-IOY9-IAY2-IOY9 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY9-IAY1)) """ then """ dihedral_coeff IOY9-IAY2-IOY9-IAY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY9-IHOY)) """ then """ dihedral_coeff IOY9-IAY2-IOY9-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY9-IAY2-IOY9)) """ then """ dihedral_coeff IHOY-IOY9-IAY2-IOY9 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY1-IOY1-IAYT2)) """ then """ dihedral_coeff IOC24-ISY1-IOY1-IAYT2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY1-ISY1-IOC24)) """ then """ dihedral_coeff IAYT2-IOY1-ISY1-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY4-ISY1-IOC24)) """ then """ dihedral_coeff IAY1-IOY4-ISY1-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY1-IOY4-IAY1)) """ then """ dihedral_coeff IOC24-ISY1-IOY4-IAY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY7-IHOK)) """ then """ dihedral_coeff IOY6-IAY1-IOY7-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY7-IAY1-IOY6)) """ then """ dihedral_coeff IHOK-IOY7-IAY1-IOY6 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY7-IAY1-IOY8)) """ then """ dihedral_coeff IHOK-IOY7-IAY1-IOY8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY1-IOY7-IHOK)) """ then """ dihedral_coeff IOY8-IAY1-IOY7-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY7-IAY1-IOY9)) """ then """ dihedral_coeff IHOK-IOY7-IAY1-IOY9 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY7-IHOK)) """ then """ dihedral_coeff IOY9-IAY1-IOY7-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY7-IAY1-IOY5)) """ then """ dihedral_coeff IHOK-IOY7-IAY1-IOY5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY1-IOY7-IHOK)) """ then """ dihedral_coeff IOY5-IAY1-IOY7-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY7-IAY1-IOY4)) """ then """ dihedral_coeff IHOK-IOY7-IAY1-IOY4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY1-IOY7-IHOK)) """ then """ dihedral_coeff IOY4-IAY1-IOY7-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY1-IOY4-IMY1)) """ then """ dihedral_coeff IOC24-ISY1-IOY4-IMY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY4-ISY1-IOC24)) """ then """ dihedral_coeff IMY1-IOY4-ISY1-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY1-IOY4-IMY1)) """ then """ dihedral_coeff IOY2-ISY1-IOY4-IMY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY4-ISY1-IOY2)) """ then """ dihedral_coeff IMY1-IOY4-ISY1-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY1-IOY4-IMY1)) """ then """ dihedral_coeff IOY3-ISY1-IOY4-IMY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY4-ISY1-IOY3)) """ then """ dihedral_coeff IMY1-IOY4-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY5-ISY2-IOC24)) """ then """ dihedral_coeff IAY1-IOY5-ISY2-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY2-IOY5-IAY1)) """ then """ dihedral_coeff IOC24-ISY2-IOY5-IAY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY5-ISY2-IOC24)) """ then """ dihedral_coeff IAY2-IOY5-ISY2-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY2-IOY5-IAY2)) """ then """ dihedral_coeff IOC24-ISY2-IOY5-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY4-ISY1-IOC24)) """ then """ dihedral_coeff IAY2-IOY4-ISY1-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY1-IOY4-IAY2)) """ then """ dihedral_coeff IOC24-ISY1-IOY4-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY9-IAY2-IOY8)) """ then """ dihedral_coeff IHOK-IOY9-IAY2-IOY8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY9-IHOK)) """ then """ dihedral_coeff IOY8-IAY2-IOY9-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY9-IAY2-IOY5)) """ then """ dihedral_coeff IHOK-IOY9-IAY2-IOY5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY9-IHOK)) """ then """ dihedral_coeff IOY5-IAY2-IOY9-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY9-IAY2-IOY7)) """ then """ dihedral_coeff IHOK-IOY9-IAY2-IOY7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY9-IHOK)) """ then """ dihedral_coeff IOY7-IAY2-IOY9-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY9-IAY2-IOY6)) """ then """ dihedral_coeff IHOK-IOY9-IAY2-IOY6 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY9-IHOK)) """ then """ dihedral_coeff IOY6-IAY2-IOY9-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY9-IAY2-IOY4)) """ then """ dihedral_coeff IHOK-IOY9-IAY2-IOY4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY9-IHOK)) """ then """ dihedral_coeff IOY4-IAY2-IOY9-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-ISY1-IOC24-IHOY)) """ then """ dihedral_coeff IOY4-ISY1-IOC24-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC24-ISY1-IOY4)) """ then """ dihedral_coeff IHOY-IOC24-ISY1-IOY4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-ISY2-IOC24-IHOY)) """ then """ dihedral_coeff IOY5-ISY2-IOC24-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC24-ISY2-IOY5)) """ then """ dihedral_coeff IHOY-IOC24-ISY2-IOY5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY1-IOY3-IAYT2)) """ then """ dihedral_coeff IOC24-ISY1-IOY3-IAYT2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY3-ISY1-IOC24)) """ then """ dihedral_coeff IAYT2-IOY3-ISY1-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY2-ISY1-IOC24)) """ then """ dihedral_coeff IAYT2-IOY2-ISY1-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY1-IOY2-IAYT2)) """ then """ dihedral_coeff IOC24-ISY1-IOY2-IAYT2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAYT2-IOY2-IHOK)) """ then """ dihedral_coeff IOY5-IAYT2-IOY2-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY2-IAYT2-IOY5)) """ then """ dihedral_coeff IHOK-IOY2-IAYT2-IOY5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY2-IAYT2-IOY3)) """ then """ dihedral_coeff IHOK-IOY2-IAYT2-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-IAYT2-IOY2-IHOK)) """ then """ dihedral_coeff IOY3-IAYT2-IOY2-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY2-IAYT2-IOY1)) """ then """ dihedral_coeff IHOK-IOY2-IAYT2-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-IAYT2-IOY2-IHOK)) """ then """ dihedral_coeff IOY1-IAYT2-IOY2-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY2-IAYT2-IOY8)) """ then """ dihedral_coeff IHOK-IOY2-IAYT2-IOY8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAYT2-IOY2-IHOK)) """ then """ dihedral_coeff IOY8-IAYT2-IOY2-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOAP1-IPAP-IOAP1-IHOP)) """ then """ dihedral_coeff IOAP1-IPAP-IOAP1-IHOP 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOP-IOAP1-IPAP-IOAP1)) """ then """ dihedral_coeff IHOP-IOAP1-IPAP-IOAP1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM1-IMO1-ISM1-IMO2)) """ then """ dihedral_coeff ISM1-IMO1-ISM1-IMO2 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM1-IMO1-ISM1)) """ then """ dihedral_coeff IMO2-ISM1-IMO1-ISM1 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM1-IMO1-ISM2-IMO2)) """ then """ dihedral_coeff ISM1-IMO1-ISM2-IMO2 0.000000000000000 2 95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM2-IMO1-ISM1)) """ then """ dihedral_coeff IMO2-ISM2-IMO1-ISM1 0.000000000000000 2 95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM1-IMO1-ISM3-IMO2)) """ then """ dihedral_coeff ISM1-IMO1-ISM3-IMO2 0.000000000000000 2 42 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM3-IMO1-ISM1)) """ then """ dihedral_coeff IMO2-ISM3-IMO1-ISM1 0.000000000000000 2 42 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM1-IMO1-ISM4-IMO2)) """ then """ dihedral_coeff ISM1-IMO1-ISM4-IMO2 0.000000000000000 2 -27 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM4-IMO1-ISM1)) """ then """ dihedral_coeff IMO2-ISM4-IMO1-ISM1 0.000000000000000 2 -27 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM1-IMO2-ISM1-IMO1)) """ then """ dihedral_coeff ISM1-IMO2-ISM1-IMO1 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM1-IMO2-ISM1)) """ then """ dihedral_coeff IMO1-ISM1-IMO2-ISM1 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM1-IMO2-ISM2-IMO1)) """ then """ dihedral_coeff ISM1-IMO2-ISM2-IMO1 0.000000000000000 2 180 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM2-IMO2-ISM1)) """ then """ dihedral_coeff IMO1-ISM2-IMO2-ISM1 0.000000000000000 2 180 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM1-IMO2-ISM3-IMO1)) """ then """ dihedral_coeff ISM1-IMO2-ISM3-IMO1 0.000000000000000 2 -42 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM3-IMO2-ISM1)) """ then """ dihedral_coeff IMO1-ISM3-IMO2-ISM1 0.000000000000000 2 -42 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM1-IMO2-ISM4-IMO1)) """ then """ dihedral_coeff ISM1-IMO2-ISM4-IMO1 0.000000000000000 2 -112 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM4-IMO2-ISM1)) """ then """ dihedral_coeff IMO1-ISM4-IMO2-ISM1 0.000000000000000 2 -112 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM2-IMO1-ISM1-IMO2)) """ then """ dihedral_coeff ISM2-IMO1-ISM1-IMO2 0.000000000000000 2 180 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM1-IMO1-ISM2)) """ then """ dihedral_coeff IMO2-ISM1-IMO1-ISM2 0.000000000000000 2 180 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM2-IMO1-ISM2-IMO2)) """ then """ dihedral_coeff ISM2-IMO1-ISM2-IMO2 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM2-IMO1-ISM2)) """ then """ dihedral_coeff IMO2-ISM2-IMO1-ISM2 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM2-IMO1-ISM3-IMO2)) """ then """ dihedral_coeff ISM2-IMO1-ISM3-IMO2 0.000000000000000 2 112 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM3-IMO1-ISM2)) """ then """ dihedral_coeff IMO2-ISM3-IMO1-ISM2 0.000000000000000 2 112 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM2-IMO1-ISM4-IMO2)) """ then """ dihedral_coeff ISM2-IMO1-ISM4-IMO2 0.000000000000000 2 42 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM4-IMO1-ISM2)) """ then """ dihedral_coeff IMO2-ISM4-IMO1-ISM2 0.000000000000000 2 42 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM2-IMO2-ISM1-IMO1)) """ then """ dihedral_coeff ISM2-IMO2-ISM1-IMO1 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM1-IMO2-ISM2)) """ then """ dihedral_coeff IMO1-ISM1-IMO2-ISM2 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM2-IMO2-ISM2-IMO1)) """ then """ dihedral_coeff ISM2-IMO2-ISM2-IMO1 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM2-IMO2-ISM2)) """ then """ dihedral_coeff IMO1-ISM2-IMO2-ISM2 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM2-IMO2-ISM3-IMO1)) """ then """ dihedral_coeff ISM2-IMO2-ISM3-IMO1 0.000000000000000 2 27 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM3-IMO2-ISM2)) """ then """ dihedral_coeff IMO1-ISM3-IMO2-ISM2 0.000000000000000 2 27 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM2-IMO2-ISM4-IMO1)) """ then """ dihedral_coeff ISM2-IMO2-ISM4-IMO1 0.000000000000000 2 -42 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM4-IMO2-ISM2)) """ then """ dihedral_coeff IMO1-ISM4-IMO2-ISM2 0.000000000000000 2 -42 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM3-IMO1-ISM1-IMO2)) """ then """ dihedral_coeff ISM3-IMO1-ISM1-IMO2 0.000000000000000 2 -42 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM1-IMO1-ISM3)) """ then """ dihedral_coeff IMO2-ISM1-IMO1-ISM3 0.000000000000000 2 -42 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM3-IMO1-ISM2-IMO2)) """ then """ dihedral_coeff ISM3-IMO1-ISM2-IMO2 0.000000000000000 2 27 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM2-IMO1-ISM3)) """ then """ dihedral_coeff IMO2-ISM2-IMO1-ISM3 0.000000000000000 2 27 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM3-IMO1-ISM3-IMO2)) """ then """ dihedral_coeff ISM3-IMO1-ISM3-IMO2 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM3-IMO1-ISM3)) """ then """ dihedral_coeff IMO2-ISM3-IMO1-ISM3 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM3-IMO1-ISM4-IMO2)) """ then """ dihedral_coeff ISM3-IMO1-ISM4-IMO2 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM4-IMO1-ISM3)) """ then """ dihedral_coeff IMO2-ISM4-IMO1-ISM3 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM3-IMO2-ISM1-IMO1)) """ then """ dihedral_coeff ISM3-IMO2-ISM1-IMO1 0.000000000000000 2 42 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM1-IMO2-ISM3)) """ then """ dihedral_coeff IMO1-ISM1-IMO2-ISM3 0.000000000000000 2 42 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM3-IMO2-ISM2-IMO1)) """ then """ dihedral_coeff ISM3-IMO2-ISM2-IMO1 0.000000000000000 2 112 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM2-IMO2-ISM3)) """ then """ dihedral_coeff IMO1-ISM2-IMO2-ISM3 0.000000000000000 2 112 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM3-IMO2-ISM3-IMO1)) """ then """ dihedral_coeff ISM3-IMO2-ISM3-IMO1 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM3-IMO2-ISM3)) """ then """ dihedral_coeff IMO1-ISM3-IMO2-ISM3 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM3-IMO2-ISM4-IMO1)) """ then """ dihedral_coeff ISM3-IMO2-ISM4-IMO1 0.000000000000000 2 -180 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM4-IMO2-ISM3)) """ then """ dihedral_coeff IMO1-ISM4-IMO2-ISM3 0.000000000000000 2 -180 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM4-IMO1-ISM1-IMO2)) """ then """ dihedral_coeff ISM4-IMO1-ISM1-IMO2 0.000000000000000 2 -112 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM1-IMO1-ISM4)) """ then """ dihedral_coeff IMO2-ISM1-IMO1-ISM4 0.000000000000000 2 -112 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM4-IMO1-ISM2-IMO2)) """ then """ dihedral_coeff ISM4-IMO1-ISM2-IMO2 0.000000000000000 2 -42 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM2-IMO1-ISM4)) """ then """ dihedral_coeff IMO2-ISM2-IMO1-ISM4 0.000000000000000 2 -42 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM4-IMO1-ISM3-IMO2)) """ then """ dihedral_coeff ISM4-IMO1-ISM3-IMO2 0.000000000000000 2 -180 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM3-IMO1-ISM4)) """ then """ dihedral_coeff IMO2-ISM3-IMO1-ISM4 0.000000000000000 2 -180 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM4-IMO1-ISM4-IMO2)) """ then """ dihedral_coeff ISM4-IMO1-ISM4-IMO2 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM4-IMO1-ISM4)) """ then """ dihedral_coeff IMO2-ISM4-IMO1-ISM4 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM4-IMO2-ISM1-IMO1)) """ then """ dihedral_coeff ISM4-IMO2-ISM1-IMO1 0.000000000000000 2 -27 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM1-IMO2-ISM4)) """ then """ dihedral_coeff IMO1-ISM1-IMO2-ISM4 0.000000000000000 2 -27 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM4-IMO2-ISM2-IMO1)) """ then """ dihedral_coeff ISM4-IMO2-ISM2-IMO1 0.000000000000000 2 42 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM2-IMO2-ISM4)) """ then """ dihedral_coeff IMO1-ISM2-IMO2-ISM4 0.000000000000000 2 42 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM4-IMO2-ISM3-IMO1)) """ then """ dihedral_coeff ISM4-IMO2-ISM3-IMO1 0.000000000000000 2 95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM3-IMO2-ISM4)) """ then """ dihedral_coeff IMO1-ISM3-IMO2-ISM4 0.000000000000000 2 95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM4-IMO2-ISM4-IMO1)) """ then """ dihedral_coeff ISM4-IMO2-ISM4-IMO1 0.000000000000000 2 95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM4-IMO2-ISM4)) """ then """ dihedral_coeff IMO1-ISM4-IMO2-ISM4 0.000000000000000 2 95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM1-IMO1-ISM1-IMO1)) """ then """ dihedral_coeff ISM1-IMO1-ISM1-IMO1 0.000000000000000 2 -180 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM1-IMO1-ISM1)) """ then """ dihedral_coeff IMO1-ISM1-IMO1-ISM1 0.000000000000000 2 -180 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM1-IMO1-ISM2-IMO1)) """ then """ dihedral_coeff ISM1-IMO1-ISM2-IMO1 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM2-IMO1-ISM1)) """ then """ dihedral_coeff IMO1-ISM2-IMO1-ISM1 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM1-IMO1-ISM3-IMO1)) """ then """ dihedral_coeff ISM1-IMO1-ISM3-IMO1 0.000000000000000 2 112 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM3-IMO1-ISM1)) """ then """ dihedral_coeff IMO1-ISM3-IMO1-ISM1 0.000000000000000 2 112 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM1-IMO1-ISM4-IMO1)) """ then """ dihedral_coeff ISM1-IMO1-ISM4-IMO1 0.000000000000000 2 -27 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM4-IMO1-ISM1)) """ then """ dihedral_coeff IMO1-ISM4-IMO1-ISM1 0.000000000000000 2 -27 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM2-IMO1-ISM1-IMO1)) """ then """ dihedral_coeff ISM2-IMO1-ISM1-IMO1 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM1-IMO1-ISM2)) """ then """ dihedral_coeff IMO1-ISM1-IMO1-ISM2 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM2-IMO1-ISM2-IMO1)) """ then """ dihedral_coeff ISM2-IMO1-ISM2-IMO1 0.000000000000000 2 -180 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM2-IMO1-ISM2)) """ then """ dihedral_coeff IMO1-ISM2-IMO1-ISM2 0.000000000000000 2 -180 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM2-IMO1-ISM3-IMO1)) """ then """ dihedral_coeff ISM2-IMO1-ISM3-IMO1 0.000000000000000 2 27 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM3-IMO1-ISM2)) """ then """ dihedral_coeff IMO1-ISM3-IMO1-ISM2 0.000000000000000 2 27 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM2-IMO1-ISM4-IMO1)) """ then """ dihedral_coeff ISM2-IMO1-ISM4-IMO1 0.000000000000000 2 42 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM4-IMO1-ISM2)) """ then """ dihedral_coeff IMO1-ISM4-IMO1-ISM2 0.000000000000000 2 42 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM3-IMO1-ISM1-IMO1)) """ then """ dihedral_coeff ISM3-IMO1-ISM1-IMO1 0.000000000000000 2 -112 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM1-IMO1-ISM3)) """ then """ dihedral_coeff IMO1-ISM1-IMO1-ISM3 0.000000000000000 2 -112 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM3-IMO1-ISM2-IMO1)) """ then """ dihedral_coeff ISM3-IMO1-ISM2-IMO1 0.000000000000000 2 -27 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM2-IMO1-ISM3)) """ then """ dihedral_coeff IMO1-ISM2-IMO1-ISM3 0.000000000000000 2 -27 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM3-IMO1-ISM3-IMO1)) """ then """ dihedral_coeff ISM3-IMO1-ISM3-IMO1 0.000000000000000 2 180 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM3-IMO1-ISM3)) """ then """ dihedral_coeff IMO1-ISM3-IMO1-ISM3 0.000000000000000 2 180 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM3-IMO1-ISM4-IMO1)) """ then """ dihedral_coeff ISM3-IMO1-ISM4-IMO1 0.000000000000000 2 95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM4-IMO1-ISM3)) """ then """ dihedral_coeff IMO1-ISM4-IMO1-ISM3 0.000000000000000 2 95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM4-IMO1-ISM1-IMO1)) """ then """ dihedral_coeff ISM4-IMO1-ISM1-IMO1 0.000000000000000 2 -27 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM1-IMO1-ISM4)) """ then """ dihedral_coeff IMO1-ISM1-IMO1-ISM4 0.000000000000000 2 -27 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM4-IMO1-ISM2-IMO1)) """ then """ dihedral_coeff ISM4-IMO1-ISM2-IMO1 0.000000000000000 2 -42 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM2-IMO1-ISM4)) """ then """ dihedral_coeff IMO1-ISM2-IMO1-ISM4 0.000000000000000 2 -42 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM4-IMO1-ISM3-IMO1)) """ then """ dihedral_coeff ISM4-IMO1-ISM3-IMO1 0.000000000000000 2 95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM3-IMO1-ISM4)) """ then """ dihedral_coeff IMO1-ISM3-IMO1-ISM4 0.000000000000000 2 95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM4-IMO1-ISM4-IMO1)) """ then """ dihedral_coeff ISM4-IMO1-ISM4-IMO1 0.000000000000000 2 180 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM4-IMO1-ISM4)) """ then """ dihedral_coeff IMO1-ISM4-IMO1-ISM4 0.000000000000000 2 180 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM1-IMO2-ISM1-IMO2)) """ then """ dihedral_coeff ISM1-IMO2-ISM1-IMO2 0.000000000000000 2 -180 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM1-IMO2-ISM1)) """ then """ dihedral_coeff IMO2-ISM1-IMO2-ISM1 0.000000000000000 2 -180 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM1-IMO2-ISM2-IMO2)) """ then """ dihedral_coeff ISM1-IMO2-ISM2-IMO2 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM2-IMO2-ISM1)) """ then """ dihedral_coeff IMO2-ISM2-IMO2-ISM1 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM1-IMO2-ISM3-IMO2)) """ then """ dihedral_coeff ISM1-IMO2-ISM3-IMO2 0.000000000000000 2 -112 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM3-IMO2-ISM1)) """ then """ dihedral_coeff IMO2-ISM3-IMO2-ISM1 0.000000000000000 2 -112 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM1-IMO2-ISM4-IMO2)) """ then """ dihedral_coeff ISM1-IMO2-ISM4-IMO2 0.000000000000000 2 27 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM4-IMO2-ISM1)) """ then """ dihedral_coeff IMO2-ISM4-IMO2-ISM1 0.000000000000000 2 27 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM2-IMO2-ISM1-IMO2)) """ then """ dihedral_coeff ISM2-IMO2-ISM1-IMO2 0.000000000000000 2 95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM1-IMO2-ISM2)) """ then """ dihedral_coeff IMO2-ISM1-IMO2-ISM2 0.000000000000000 2 95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM2-IMO2-ISM2-IMO2)) """ then """ dihedral_coeff ISM2-IMO2-ISM2-IMO2 0.000000000000000 2 -180 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM2-IMO2-ISM2)) """ then """ dihedral_coeff IMO2-ISM2-IMO2-ISM2 0.000000000000000 2 -180 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM2-IMO2-ISM3-IMO2)) """ then """ dihedral_coeff ISM2-IMO2-ISM3-IMO2 0.000000000000000 2 27 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM3-IMO2-ISM2)) """ then """ dihedral_coeff IMO2-ISM3-IMO2-ISM2 0.000000000000000 2 27 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM2-IMO2-ISM4-IMO2)) """ then """ dihedral_coeff ISM2-IMO2-ISM4-IMO2 0.000000000000000 2 -42 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM4-IMO2-ISM2)) """ then """ dihedral_coeff IMO2-ISM4-IMO2-ISM2 0.000000000000000 2 -42 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM3-IMO2-ISM1-IMO2)) """ then """ dihedral_coeff ISM3-IMO2-ISM1-IMO2 0.000000000000000 2 42 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM1-IMO2-ISM3)) """ then """ dihedral_coeff IMO2-ISM1-IMO2-ISM3 0.000000000000000 2 42 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM3-IMO2-ISM2-IMO2)) """ then """ dihedral_coeff ISM3-IMO2-ISM2-IMO2 0.000000000000000 2 27 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM2-IMO2-ISM3)) """ then """ dihedral_coeff IMO2-ISM2-IMO2-ISM3 0.000000000000000 2 27 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM3-IMO2-ISM3-IMO2)) """ then """ dihedral_coeff ISM3-IMO2-ISM3-IMO2 0.000000000000000 2 180 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM3-IMO2-ISM3)) """ then """ dihedral_coeff IMO2-ISM3-IMO2-ISM3 0.000000000000000 2 180 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM3-IMO2-ISM4-IMO2)) """ then """ dihedral_coeff ISM3-IMO2-ISM4-IMO2 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM4-IMO2-ISM3)) """ then """ dihedral_coeff IMO2-ISM4-IMO2-ISM3 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM4-IMO2-ISM1-IMO2)) """ then """ dihedral_coeff ISM4-IMO2-ISM1-IMO2 0.000000000000000 2 27 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM1-IMO2-ISM4)) """ then """ dihedral_coeff IMO2-ISM1-IMO2-ISM4 0.000000000000000 2 27 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM4-IMO2-ISM2-IMO2)) """ then """ dihedral_coeff ISM4-IMO2-ISM2-IMO2 0.000000000000000 2 42 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM2-IMO2-ISM4)) """ then """ dihedral_coeff IMO2-ISM2-IMO2-ISM4 0.000000000000000 2 42 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM4-IMO2-ISM3-IMO2)) """ then """ dihedral_coeff ISM4-IMO2-ISM3-IMO2 0.000000000000000 2 95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM3-IMO2-ISM4)) """ then """ dihedral_coeff IMO2-ISM3-IMO2-ISM4 0.000000000000000 2 95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM4-IMO2-ISM4-IMO2)) """ then """ dihedral_coeff ISM4-IMO2-ISM4-IMO2 0.000000000000000 2 180 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM4-IMO2-ISM4)) """ then """ dihedral_coeff IMO2-ISM4-IMO2-ISM4 0.000000000000000 2 180 0.000000000000000 """ if """ $(is_typelabel(dihedral,ICG1-ICG1-ICG1-ICG1)) """ then """ dihedral_coeff ICG1-ICG1-ICG1-ICG1 24.000000000000000 2 180 0.000000000000000 """ if """ $(is_typelabel(dihedral,ICGE-ICG1-ICG1-ICGE)) """ then """ dihedral_coeff ICGE-ICG1-ICG1-ICGE 0.000000000000000 2 180 0.000000000000000 """ if """ $(is_typelabel(dihedral,ICGE-ICG1-ICG1-ICG1)) """ then """ dihedral_coeff ICGE-ICG1-ICG1-ICG1 0.000000000000000 2 180 0.000000000000000 """ if """ $(is_typelabel(dihedral,ICG1-ICG1-ICG1-ICGE)) """ then """ dihedral_coeff ICG1-ICG1-ICG1-ICGE 0.000000000000000 2 180 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW3-IW2-ISW1)) """ then """ dihedral_coeff IW1-ISW3-IW2-ISW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW1-IW2-ISW3-IW1)) """ then """ dihedral_coeff ISW1-IW2-ISW3-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW3-IW2-ISW4)) """ then """ dihedral_coeff IW1-ISW3-IW2-ISW4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW4-IW2-ISW3-IW1)) """ then """ dihedral_coeff ISW4-IW2-ISW3-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW3-IW2-ISW2)) """ then """ dihedral_coeff IW1-ISW3-IW2-ISW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW2-IW2-ISW3-IW1)) """ then """ dihedral_coeff ISW2-IW2-ISW3-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW1-IW2-ISW3)) """ then """ dihedral_coeff IW1-ISW1-IW2-ISW3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW3-IW2-ISW1-IW1)) """ then """ dihedral_coeff ISW3-IW2-ISW1-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW1-IW2-ISW4)) """ then """ dihedral_coeff IW1-ISW1-IW2-ISW4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW4-IW2-ISW1-IW1)) """ then """ dihedral_coeff ISW4-IW2-ISW1-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW1-IW2-ISW2)) """ then """ dihedral_coeff IW1-ISW1-IW2-ISW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW2-IW2-ISW1-IW1)) """ then """ dihedral_coeff ISW2-IW2-ISW1-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW3-IW1-ISW1-IW2)) """ then """ dihedral_coeff ISW3-IW1-ISW1-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW1-IW1-ISW3)) """ then """ dihedral_coeff IW2-ISW1-IW1-ISW3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW1-IW1-ISW3-IW2)) """ then """ dihedral_coeff ISW1-IW1-ISW3-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW3-IW1-ISW1)) """ then """ dihedral_coeff IW2-ISW3-IW1-ISW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW3-IW1-ISW1)) """ then """ dihedral_coeff IW1-ISW3-IW1-ISW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW1-IW1-ISW3-IW1)) """ then """ dihedral_coeff ISW1-IW1-ISW3-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW3-IW1-ISW3)) """ then """ dihedral_coeff IW1-ISW3-IW1-ISW3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW3-IW1-ISW3-IW1)) """ then """ dihedral_coeff ISW3-IW1-ISW3-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW3-IW1-ISW4)) """ then """ dihedral_coeff IW1-ISW3-IW1-ISW4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW4-IW1-ISW3-IW1)) """ then """ dihedral_coeff ISW4-IW1-ISW3-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW3-IW1-ISW2)) """ then """ dihedral_coeff IW1-ISW3-IW1-ISW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW2-IW1-ISW3-IW1)) """ then """ dihedral_coeff ISW2-IW1-ISW3-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW1-IW1-ISW3)) """ then """ dihedral_coeff IW1-ISW1-IW1-ISW3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW3-IW1-ISW1-IW1)) """ then """ dihedral_coeff ISW3-IW1-ISW1-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW1-IW1-ISW1)) """ then """ dihedral_coeff IW1-ISW1-IW1-ISW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW1-IW1-ISW1-IW1)) """ then """ dihedral_coeff ISW1-IW1-ISW1-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW1-IW1-ISW4)) """ then """ dihedral_coeff IW1-ISW1-IW1-ISW4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW4-IW1-ISW1-IW1)) """ then """ dihedral_coeff ISW4-IW1-ISW1-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW1-IW1-ISW2)) """ then """ dihedral_coeff IW1-ISW1-IW1-ISW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW2-IW1-ISW1-IW1)) """ then """ dihedral_coeff ISW2-IW1-ISW1-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW4-IW2-ISW3)) """ then """ dihedral_coeff IW1-ISW4-IW2-ISW3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW3-IW2-ISW4-IW1)) """ then """ dihedral_coeff ISW3-IW2-ISW4-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW4-IW2-ISW1)) """ then """ dihedral_coeff IW1-ISW4-IW2-ISW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW1-IW2-ISW4-IW1)) """ then """ dihedral_coeff ISW1-IW2-ISW4-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW4-IW2-ISW2)) """ then """ dihedral_coeff IW1-ISW4-IW2-ISW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW2-IW2-ISW4-IW1)) """ then """ dihedral_coeff ISW2-IW2-ISW4-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW4-IW2-ISW4)) """ then """ dihedral_coeff IW1-ISW4-IW2-ISW4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW4-IW2-ISW4-IW1)) """ then """ dihedral_coeff ISW4-IW2-ISW4-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW2-IW2-ISW3)) """ then """ dihedral_coeff IW1-ISW2-IW2-ISW3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW3-IW2-ISW2-IW1)) """ then """ dihedral_coeff ISW3-IW2-ISW2-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW2-IW2-ISW1)) """ then """ dihedral_coeff IW1-ISW2-IW2-ISW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW1-IW2-ISW2-IW1)) """ then """ dihedral_coeff ISW1-IW2-ISW2-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW2-IW2-ISW4)) """ then """ dihedral_coeff IW1-ISW2-IW2-ISW4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW4-IW2-ISW2-IW1)) """ then """ dihedral_coeff ISW4-IW2-ISW2-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW2-IW2-ISW2)) """ then """ dihedral_coeff IW1-ISW2-IW2-ISW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW2-IW2-ISW2-IW1)) """ then """ dihedral_coeff ISW2-IW2-ISW2-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW3-IW1-ISW3-IW2)) """ then """ dihedral_coeff ISW3-IW1-ISW3-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW3-IW1-ISW3)) """ then """ dihedral_coeff IW2-ISW3-IW1-ISW3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW3-IW1-ISW4-IW2)) """ then """ dihedral_coeff ISW3-IW1-ISW4-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW4-IW1-ISW3)) """ then """ dihedral_coeff IW2-ISW4-IW1-ISW3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW3-IW1-ISW2-IW2)) """ then """ dihedral_coeff ISW3-IW1-ISW2-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW2-IW1-ISW3)) """ then """ dihedral_coeff IW2-ISW2-IW1-ISW3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW3-IW2-ISW4-IW2)) """ then """ dihedral_coeff ISW3-IW2-ISW4-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW4-IW2-ISW3)) """ then """ dihedral_coeff IW2-ISW4-IW2-ISW3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW3-IW2-ISW2-IW2)) """ then """ dihedral_coeff ISW3-IW2-ISW2-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW2-IW2-ISW3)) """ then """ dihedral_coeff IW2-ISW2-IW2-ISW3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW1-IW1-ISW1-IW2)) """ then """ dihedral_coeff ISW1-IW1-ISW1-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW1-IW1-ISW1)) """ then """ dihedral_coeff IW2-ISW1-IW1-ISW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW1-IW1-ISW4-IW2)) """ then """ dihedral_coeff ISW1-IW1-ISW4-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW4-IW1-ISW1)) """ then """ dihedral_coeff IW2-ISW4-IW1-ISW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW1-IW1-ISW2-IW2)) """ then """ dihedral_coeff ISW1-IW1-ISW2-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW2-IW1-ISW1)) """ then """ dihedral_coeff IW2-ISW2-IW1-ISW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW1-IW2-ISW4-IW2)) """ then """ dihedral_coeff ISW1-IW2-ISW4-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW4-IW2-ISW1)) """ then """ dihedral_coeff IW2-ISW4-IW2-ISW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW1-IW2-ISW2-IW2)) """ then """ dihedral_coeff ISW1-IW2-ISW2-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW2-IW2-ISW1)) """ then """ dihedral_coeff IW2-ISW2-IW2-ISW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW3-IW1-ISW4)) """ then """ dihedral_coeff IW2-ISW3-IW1-ISW4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW4-IW1-ISW3-IW2)) """ then """ dihedral_coeff ISW4-IW1-ISW3-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW3-IW1-ISW2)) """ then """ dihedral_coeff IW2-ISW3-IW1-ISW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW2-IW1-ISW3-IW2)) """ then """ dihedral_coeff ISW2-IW1-ISW3-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW1-IW1-ISW4)) """ then """ dihedral_coeff IW2-ISW1-IW1-ISW4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW4-IW1-ISW1-IW2)) """ then """ dihedral_coeff ISW4-IW1-ISW1-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW1-IW1-ISW2)) """ then """ dihedral_coeff IW2-ISW1-IW1-ISW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW2-IW1-ISW1-IW2)) """ then """ dihedral_coeff ISW2-IW1-ISW1-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW4-IW2-ISW2)) """ then """ dihedral_coeff IW2-ISW4-IW2-ISW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW2-IW2-ISW4-IW2)) """ then """ dihedral_coeff ISW2-IW2-ISW4-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW4-IW2-ISW4)) """ then """ dihedral_coeff IW2-ISW4-IW2-ISW4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW4-IW2-ISW4-IW2)) """ then """ dihedral_coeff ISW4-IW2-ISW4-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW4-IW1-ISW2)) """ then """ dihedral_coeff IW2-ISW4-IW1-ISW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW2-IW1-ISW4-IW2)) """ then """ dihedral_coeff ISW2-IW1-ISW4-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW2-IW2-ISW4)) """ then """ dihedral_coeff IW2-ISW2-IW2-ISW4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW4-IW2-ISW2-IW2)) """ then """ dihedral_coeff ISW4-IW2-ISW2-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW2-IW2-ISW2)) """ then """ dihedral_coeff IW2-ISW2-IW2-ISW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW2-IW2-ISW2-IW2)) """ then """ dihedral_coeff ISW2-IW2-ISW2-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW2-IW1-ISW4)) """ then """ dihedral_coeff IW2-ISW2-IW1-ISW4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW4-IW1-ISW2-IW2)) """ then """ dihedral_coeff ISW4-IW1-ISW2-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW2-IW2-ISW1-IW2)) """ then """ dihedral_coeff ISW2-IW2-ISW1-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW1-IW2-ISW2)) """ then """ dihedral_coeff IW2-ISW1-IW2-ISW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW2-IW2-ISW3-IW2)) """ then """ dihedral_coeff ISW2-IW2-ISW3-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW3-IW2-ISW2)) """ then """ dihedral_coeff IW2-ISW3-IW2-ISW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW1-IW2-ISW3-IW2)) """ then """ dihedral_coeff ISW1-IW2-ISW3-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW3-IW2-ISW1)) """ then """ dihedral_coeff IW2-ISW3-IW2-ISW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW4-IW2-ISW1-IW2)) """ then """ dihedral_coeff ISW4-IW2-ISW1-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW1-IW2-ISW4)) """ then """ dihedral_coeff IW2-ISW1-IW2-ISW4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW4-IW2-ISW3-IW2)) """ then """ dihedral_coeff ISW4-IW2-ISW3-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW3-IW2-ISW4)) """ then """ dihedral_coeff IW2-ISW3-IW2-ISW4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW1-IW2-ISW3)) """ then """ dihedral_coeff IW2-ISW1-IW2-ISW3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW3-IW2-ISW1-IW2)) """ then """ dihedral_coeff ISW3-IW2-ISW1-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,COO-OCO2-COO-OCO2)) """ then """ dihedral_coeff COO-OCO2-COO-OCO2 0.000000000000000 2 180 0.000000000000000 """ if """ $(is_typelabel(dihedral,OCO2-COO-OCO2-COO)) """ then """ dihedral_coeff OCO2-COO-OCO2-COO 0.000000000000000 2 180 0.000000000000000 """ if """ $(is_typelabel(dihedral,COO-OCO1-COO-OCO1)) """ then """ dihedral_coeff COO-OCO1-COO-OCO1 0.000000000000000 2 180 0.000000000000000 """ if """ $(is_typelabel(dihedral,OCO1-COO-OCO1-COO)) """ then """ dihedral_coeff OCO1-COO-OCO1-COO 0.000000000000000 2 180 0.000000000000000 """ #=== END kim interactions ==================================== timestep $(0.00025*v__u_time) timestep 0.24999999999999997224 # Set up variables that are in metal units regardless of model's native units variable fmax_eVperA equal fmax/${_u_force} variable fmax_eVperA equal fmax/23.0605480120695 variable delx_A equal (xhi-xlo)/${_u_distance} variable delx_A equal (xhi-xlo)/1 variable dely_A equal (yhi-ylo)/${_u_distance} variable dely_A equal (yhi-ylo)/1 variable delz_A equal (zhi-zlo)/${_u_distance} variable delz_A equal (zhi-zlo)/1 variable xy_A equal xy/${_u_distance} variable xy_A equal xy/1 variable xz_A equal xz/${_u_distance} variable xz_A equal xz/1 variable yz_A equal yz/${_u_distance} variable yz_A equal yz/1 variable E_eV equal pe/${_u_energy} # Note that we will use thermo_modify norm yes later, so this is automatically per atom variable E_eV equal pe/23.0605480120695 variable pxx_bar equal pxx/${_u_pressure} variable pxx_bar equal pxx/0.986923266716013 variable pyy_bar equal pyy/${_u_pressure} variable pyy_bar equal pyy/0.986923266716013 variable pzz_bar equal pzz/${_u_pressure} variable pzz_bar equal pzz/0.986923266716013 variable pxy_bar equal pxy/${_u_pressure} variable pxy_bar equal pxy/0.986923266716013 variable pyz_bar equal pyz/${_u_pressure} variable pyz_bar equal pyz/0.986923266716013 variable pxz_bar equal pxz/${_u_pressure} variable pxz_bar equal pxz/0.986923266716013 thermo 1000 thermo_style custom step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar pe pxx pyy pzz pxy pxz pyz thermo_modify norm yes # Do a sequence of minimizations alternating between box minimization and # minimization of internal atom positions variable num loop 1 100 label minloop print "===========================" =========================== print "Minimization iteration: ${num} " Minimization iteration: 1 print "===========================" =========================== # Perform an isotropic energy scan variable xlo_orig string $(xlo) variable xlo_orig string -7.3695000000000003837 variable xhi_orig string $(xhi) variable xhi_orig string 7.3695000000000003837 variable ylo_orig string $(ylo) variable ylo_orig string -8.5096000000000007191 variable yhi_orig string $(yhi) variable yhi_orig string 8.5096000000000007191 variable zlo_orig string $(zlo) variable zlo_orig string -5.4051999999999997826 variable zhi_orig string $(zhi) variable zhi_orig string 5.4051999999999997826 variable xy_orig string $(xy) variable xy_orig string 0 variable xz_orig string $(xz) variable xz_orig string 0 variable yz_orig string $(yz) variable yz_orig string 0 variable minpress string 1e99 variable currscale equal 1+v_scalestep*(v_stepnum) variable stepnum loop -20 20 variable scalestep string 2.5e-4 label startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3326525000000000176 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3326525000000000176 7.3326525000000000176 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3326525000000000176 7.3326525000000000176 y final -8.4670520000000006888 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3326525000000000176 7.3326525000000000176 y final -8.4670520000000006888 8.4670520000000006888 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3326525000000000176 7.3326525000000000176 y final -8.4670520000000006888 8.4670520000000006888 z final -5.3781739999999995661 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3326525000000000176 7.3326525000000000176 y final -8.4670520000000006888 8.4670520000000006888 z final -5.3781739999999995661 5.3781739999999995661 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3326525000000000176 7.3326525000000000176 y final -8.4670520000000006888 8.4670520000000006888 z final -5.3781739999999995661 5.3781739999999995661 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3326525000000000176 7.3326525000000000176 y final -8.4670520000000006888 8.4670520000000006888 z final -5.3781739999999995661 5.3781739999999995661 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3326525000000000176 7.3326525000000000176 y final -8.4670520000000006888 8.4670520000000006888 z final -5.3781739999999995661 5.3781739999999995661 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.3326525 -8.5096 -5.4052) to (7.3326525 8.5096 5.4052) with tilt (0 0 0) triclinic box = (-7.3326525 -8.467052 -5.4052) to (7.3326525 8.467052 5.4052) with tilt (0 0 0) triclinic box = (-7.3326525 -8.467052 -5.378174) to (7.3326525 8.467052 5.378174) with tilt (0 0 0) triclinic box = (-7.3326525 -8.467052 -5.378174) to (7.3326525 8.467052 5.378174) with tilt (0 0 0) triclinic box = (-7.3326525 -8.467052 -5.378174) to (7.3326525 8.467052 5.378174) with tilt (0 0 0) triclinic box = (-7.3326525 -8.467052 -5.378174) to (7.3326525 8.467052 5.378174) 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) = 0.29171004 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022239132 estimated relative force accuracy = 6.6972485e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 14 ghost atom cutoff = 14 binsize = 7, bins = 3 3 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut/coul/long, perpetual attributes: half, newton on pair build: half/bin/newton/tri stencil: half/bin/3d/tri bin: standard WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.24945242 -3.8294601 10296.559 10564.197 -2114.2204 176.0313 136.44203 -20.950914 -88.30945 10161.914 10426.051 -2086.5733 173.72939 134.65781 -20.676945 Loop time of 2.064e-06 on 1 procs for 0 steps with 216 atoms 48.4% 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 | | 2.064e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99072 ave 99072 max 99072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99072 Ave neighs/atom = 458.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6167.1305396367861249 variable argminscale string $(v_currscale) variable argminscale string 0.99499999999999999556 variable argminstep string $(v_stepnum) variable argminstep string -20 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3344948749999998583 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3344948749999998583 7.3344948749999998583 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3344948749999998583 7.3344948749999998583 y final -8.4691793999999998022 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3344948749999998583 7.3344948749999998583 y final -8.4691793999999998022 8.4691793999999998022 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3344948749999998583 7.3344948749999998583 y final -8.4691793999999998022 8.4691793999999998022 z final -5.3795252999999991772 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3344948749999998583 7.3344948749999998583 y final -8.4691793999999998022 8.4691793999999998022 z final -5.3795252999999991772 5.3795252999999991772 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3344948749999998583 7.3344948749999998583 y final -8.4691793999999998022 8.4691793999999998022 z final -5.3795252999999991772 5.3795252999999991772 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3344948749999998583 7.3344948749999998583 y final -8.4691793999999998022 8.4691793999999998022 z final -5.3795252999999991772 5.3795252999999991772 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3344948749999998583 7.3344948749999998583 y final -8.4691793999999998022 8.4691793999999998022 z final -5.3795252999999991772 5.3795252999999991772 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.3344949 -8.467052 -5.378174) to (7.3344949 8.467052 5.378174) with tilt (0 0 0) triclinic box = (-7.3344949 -8.4691794 -5.378174) to (7.3344949 8.4691794 5.378174) with tilt (0 0 0) triclinic box = (-7.3344949 -8.4691794 -5.3795253) to (7.3344949 8.4691794 5.3795253) with tilt (0 0 0) triclinic box = (-7.3344949 -8.4691794 -5.3795253) to (7.3344949 8.4691794 5.3795253) with tilt (0 0 0) triclinic box = (-7.3344949 -8.4691794 -5.3795253) to (7.3344949 8.4691794 5.3795253) with tilt (0 0 0) triclinic box = (-7.3344949 -8.4691794 -5.3795253) to (7.3344949 8.4691794 5.3795253) 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) = 0.29169752 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022254427 estimated relative force accuracy = 6.7018547e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.25366466 -3.829493 9452.7901 9720.382 -2971.7044 175.95756 136.36303 -20.893859 -88.310207 9329.1785 9593.2712 -2932.8442 173.65661 134.57985 -20.620636 Loop time of 8.82e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98784 ave 98784 max 98784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98784 Ave neighs/atom = 457.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5329.8684749260291937 variable argminscale string $(v_currscale) variable argminscale string 0.99524999999999996803 variable argminstep string $(v_stepnum) variable argminstep string -19 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3363372500000005871 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3363372500000005871 7.3363372500000005871 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3363372500000005871 7.3363372500000005871 y final -8.4713068000000006919 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3363372500000005871 7.3363372500000005871 y final -8.4713068000000006919 8.4713068000000006919 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3363372500000005871 7.3363372500000005871 y final -8.4713068000000006919 8.4713068000000006919 z final -5.3808765999999996765 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3363372500000005871 7.3363372500000005871 y final -8.4713068000000006919 8.4713068000000006919 z final -5.3808765999999996765 5.3808765999999996765 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3363372500000005871 7.3363372500000005871 y final -8.4713068000000006919 8.4713068000000006919 z final -5.3808765999999996765 5.3808765999999996765 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3363372500000005871 7.3363372500000005871 y final -8.4713068000000006919 8.4713068000000006919 z final -5.3808765999999996765 5.3808765999999996765 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3363372500000005871 7.3363372500000005871 y final -8.4713068000000006919 8.4713068000000006919 z final -5.3808765999999996765 5.3808765999999996765 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.3363373 -8.4691794 -5.3795253) to (7.3363373 8.4691794 5.3795253) with tilt (0 0 0) triclinic box = (-7.3363373 -8.4713068 -5.3795253) to (7.3363373 8.4713068 5.3795253) with tilt (0 0 0) triclinic box = (-7.3363373 -8.4713068 -5.3808766) to (7.3363373 8.4713068 5.3808766) with tilt (0 0 0) triclinic box = (-7.3363373 -8.4713068 -5.3808766) to (7.3363373 8.4713068 5.3808766) with tilt (0 0 0) triclinic box = (-7.3363373 -8.4713068 -5.3808766) to (7.3363373 8.4713068 5.3808766) with tilt (0 0 0) triclinic box = (-7.3363373 -8.4713068 -5.3808766) to (7.3363373 8.4713068 5.3808766) 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) = 0.291685 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022269732 estimated relative force accuracy = 6.7064635e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.25787773 -3.8295205 8609.9021 8877.351 -3828.1872 175.88732 136.30806 -20.911122 -88.310841 8497.3127 8761.2643 -3778.127 173.58729 134.5256 -20.637673 Loop time of 8.82e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.82e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98784 ave 98784 max 98784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98784 Ave neighs/atom = 457.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4493.4833327716478379 variable argminscale string $(v_currscale) variable argminscale string 0.99550000000000005151 variable argminstep string $(v_stepnum) variable argminstep string -18 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3381796250000004278 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3381796250000004278 7.3381796250000004278 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3381796250000004278 7.3381796250000004278 y final -8.4734342000000015815 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3381796250000004278 7.3381796250000004278 y final -8.4734342000000015815 8.4734342000000015815 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3381796250000004278 7.3381796250000004278 y final -8.4734342000000015815 8.4734342000000015815 z final -5.3822279000000001759 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3381796250000004278 7.3381796250000004278 y final -8.4734342000000015815 8.4734342000000015815 z final -5.3822279000000001759 5.3822279000000001759 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3381796250000004278 7.3381796250000004278 y final -8.4734342000000015815 8.4734342000000015815 z final -5.3822279000000001759 5.3822279000000001759 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3381796250000004278 7.3381796250000004278 y final -8.4734342000000015815 8.4734342000000015815 z final -5.3822279000000001759 5.3822279000000001759 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3381796250000004278 7.3381796250000004278 y final -8.4734342000000015815 8.4734342000000015815 z final -5.3822279000000001759 5.3822279000000001759 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.3381796 -8.4713068 -5.3808766) to (7.3381796 8.4713068 5.3808766) with tilt (0 0 0) triclinic box = (-7.3381796 -8.4734342 -5.3808766) to (7.3381796 8.4734342 5.3808766) with tilt (0 0 0) triclinic box = (-7.3381796 -8.4734342 -5.3822279) to (7.3381796 8.4734342 5.3822279) with tilt (0 0 0) triclinic box = (-7.3381796 -8.4734342 -5.3822279) to (7.3381796 8.4734342 5.3822279) with tilt (0 0 0) triclinic box = (-7.3381796 -8.4734342 -5.3822279) to (7.3381796 8.4734342 5.3822279) with tilt (0 0 0) triclinic box = (-7.3381796 -8.4734342 -5.3822279) to (7.3381796 8.4734342 5.3822279) 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) = 0.29167247 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022285045 estimated relative force accuracy = 6.7110751e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.26209089 -3.8295453 7767.5757 8034.9096 -4683.9466 175.79933 136.24794 -20.893886 -88.311413 7666.0012 7929.8393 -4622.6958 173.50045 134.46626 -20.620662 Loop time of 7.41e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98784 ave 98784 max 98784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98784 Ave neighs/atom = 457.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3657.7148687972526204 variable argminscale string $(v_currscale) variable argminscale string 0.99575000000000002398 variable argminstep string $(v_stepnum) variable argminstep string -17 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3400220000000002685 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3400220000000002685 7.3400220000000002685 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3400220000000002685 7.3400220000000002685 y final -8.4755616000000006949 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3400220000000002685 7.3400220000000002685 y final -8.4755616000000006949 8.4755616000000006949 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3400220000000002685 7.3400220000000002685 y final -8.4755616000000006949 8.4755616000000006949 z final -5.383579199999999787 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3400220000000002685 7.3400220000000002685 y final -8.4755616000000006949 8.4755616000000006949 z final -5.383579199999999787 5.383579199999999787 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3400220000000002685 7.3400220000000002685 y final -8.4755616000000006949 8.4755616000000006949 z final -5.383579199999999787 5.383579199999999787 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3400220000000002685 7.3400220000000002685 y final -8.4755616000000006949 8.4755616000000006949 z final -5.383579199999999787 5.383579199999999787 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3400220000000002685 7.3400220000000002685 y final -8.4755616000000006949 8.4755616000000006949 z final -5.383579199999999787 5.383579199999999787 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.340022 -8.4734342 -5.3822279) to (7.340022 8.4734342 5.3822279) with tilt (0 0 0) triclinic box = (-7.340022 -8.4755616 -5.3822279) to (7.340022 8.4755616 5.3822279) with tilt (0 0 0) triclinic box = (-7.340022 -8.4755616 -5.3835792) to (7.340022 8.4755616 5.3835792) with tilt (0 0 0) triclinic box = (-7.340022 -8.4755616 -5.3835792) to (7.340022 8.4755616 5.3835792) with tilt (0 0 0) triclinic box = (-7.340022 -8.4755616 -5.3835792) to (7.340022 8.4755616 5.3835792) with tilt (0 0 0) triclinic box = (-7.340022 -8.4755616 -5.3835792) to (7.340022 8.4755616 5.3835792) 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) = 0.29008117 grid = 20 24 15 stencil order = 5 estimated absolute RMS force accuracy = 0.00025517888 estimated relative force accuracy = 7.6846362e-07 using double precision KISS FFT 3d grid and FFT values/proc = 18414 7200 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.7 | 14.7 | 14.7 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.26630434 -3.8295645 6926.6357 7193.8657 -5538.558 175.72919 136.19456 -20.871486 -88.311857 6836.0579 7099.7934 -5466.1318 173.43123 134.41358 -20.598555 Loop time of 8.11e-07 on 1 procs for 0 steps with 216 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.11e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98784 ave 98784 max 98784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98784 Ave neighs/atom = 457.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2823.2398709418321232 variable argminscale string $(v_currscale) variable argminscale string 0.99599999999999999645 variable argminstep string $(v_stepnum) variable argminstep string -16 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3418643750000001091 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3418643750000001091 7.3418643750000001091 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3418643750000001091 7.3418643750000001091 y final -8.4776889999999998082 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3418643750000001091 7.3418643750000001091 y final -8.4776889999999998082 8.4776889999999998082 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3418643750000001091 7.3418643750000001091 y final -8.4776889999999998082 8.4776889999999998082 z final -5.3849304999999993981 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3418643750000001091 7.3418643750000001091 y final -8.4776889999999998082 8.4776889999999998082 z final -5.3849304999999993981 5.3849304999999993981 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3418643750000001091 7.3418643750000001091 y final -8.4776889999999998082 8.4776889999999998082 z final -5.3849304999999993981 5.3849304999999993981 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3418643750000001091 7.3418643750000001091 y final -8.4776889999999998082 8.4776889999999998082 z final -5.3849304999999993981 5.3849304999999993981 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3418643750000001091 7.3418643750000001091 y final -8.4776889999999998082 8.4776889999999998082 z final -5.3849304999999993981 5.3849304999999993981 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.3418644 -8.4755616 -5.3835792) to (7.3418644 8.4755616 5.3835792) with tilt (0 0 0) triclinic box = (-7.3418644 -8.477689 -5.3835792) to (7.3418644 8.477689 5.3835792) with tilt (0 0 0) triclinic box = (-7.3418644 -8.477689 -5.3849305) to (7.3418644 8.477689 5.3849305) with tilt (0 0 0) triclinic box = (-7.3418644 -8.477689 -5.3849305) to (7.3418644 8.477689 5.3849305) with tilt (0 0 0) triclinic box = (-7.3418644 -8.477689 -5.3849305) to (7.3418644 8.477689 5.3849305) with tilt (0 0 0) triclinic box = (-7.3418644 -8.477689 -5.3849305) to (7.3418644 8.477689 5.3849305) 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) = 0.29164743 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022315698 estimated relative force accuracy = 6.7203062e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.27051781 -3.8295782 6085.8492 6352.971 -6392.6643 175.65472 136.12275 -20.85168 -88.312172 6006.2662 6269.8949 -6309.0691 173.35773 134.34271 -20.579008 Loop time of 9.51e-07 on 1 procs for 0 steps with 216 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98640 ave 98640 max 98640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98640 Ave neighs/atom = 456.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1989.0306683094156597 variable argminscale string $(v_currscale) variable argminscale string 0.99624999999999996891 variable argminstep string $(v_stepnum) variable argminstep string -15 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.343706750000000838 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.343706750000000838 7.343706750000000838 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.343706750000000838 7.343706750000000838 y final -8.4798164000000006979 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.343706750000000838 7.343706750000000838 y final -8.4798164000000006979 8.4798164000000006979 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.343706750000000838 7.343706750000000838 y final -8.4798164000000006979 8.4798164000000006979 z final -5.3862817999999998975 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.343706750000000838 7.343706750000000838 y final -8.4798164000000006979 8.4798164000000006979 z final -5.3862817999999998975 5.3862817999999998975 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.343706750000000838 7.343706750000000838 y final -8.4798164000000006979 8.4798164000000006979 z final -5.3862817999999998975 5.3862817999999998975 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.343706750000000838 7.343706750000000838 y final -8.4798164000000006979 8.4798164000000006979 z final -5.3862817999999998975 5.3862817999999998975 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.343706750000000838 7.343706750000000838 y final -8.4798164000000006979 8.4798164000000006979 z final -5.3862817999999998975 5.3862817999999998975 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.3437068 -8.477689 -5.3849305) to (7.3437068 8.477689 5.3849305) with tilt (0 0 0) triclinic box = (-7.3437068 -8.4798164 -5.3849305) to (7.3437068 8.4798164 5.3849305) with tilt (0 0 0) triclinic box = (-7.3437068 -8.4798164 -5.3862818) to (7.3437068 8.4798164 5.3862818) with tilt (0 0 0) triclinic box = (-7.3437068 -8.4798164 -5.3862818) to (7.3437068 8.4798164 5.3862818) with tilt (0 0 0) triclinic box = (-7.3437068 -8.4798164 -5.3862818) to (7.3437068 8.4798164 5.3862818) with tilt (0 0 0) triclinic box = (-7.3437068 -8.4798164 -5.3862818) to (7.3437068 8.4798164 5.3862818) 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) = 0.29163492 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022331038 estimated relative force accuracy = 6.7249257e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.27473161 -3.8295876 5246.223 5513.2651 -7245.6066 175.57804 136.07232 -20.847965 -88.312389 5177.6195 5441.1697 -7150.8578 173.28205 134.29294 -20.575342 Loop time of 7.21e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98640 ave 98640 max 98640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98640 Ave neighs/atom = 456.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1155.9771486054614797 variable argminscale string $(v_currscale) variable argminscale string 0.9965000000000000524 variable argminstep string $(v_stepnum) variable argminstep string -14 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3455491250000006787 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3455491250000006787 7.3455491250000006787 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3455491250000006787 7.3455491250000006787 y final -8.4819438000000015876 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3455491250000006787 7.3455491250000006787 y final -8.4819438000000015876 8.4819438000000015876 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3455491250000006787 7.3455491250000006787 y final -8.4819438000000015876 8.4819438000000015876 z final -5.3876330999999995086 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3455491250000006787 7.3455491250000006787 y final -8.4819438000000015876 8.4819438000000015876 z final -5.3876330999999995086 5.3876330999999995086 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3455491250000006787 7.3455491250000006787 y final -8.4819438000000015876 8.4819438000000015876 z final -5.3876330999999995086 5.3876330999999995086 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3455491250000006787 7.3455491250000006787 y final -8.4819438000000015876 8.4819438000000015876 z final -5.3876330999999995086 5.3876330999999995086 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3455491250000006787 7.3455491250000006787 y final -8.4819438000000015876 8.4819438000000015876 z final -5.3876330999999995086 5.3876330999999995086 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.3455491 -8.4798164 -5.3862818) to (7.3455491 8.4798164 5.3862818) with tilt (0 0 0) triclinic box = (-7.3455491 -8.4819438 -5.3862818) to (7.3455491 8.4819438 5.3862818) with tilt (0 0 0) triclinic box = (-7.3455491 -8.4819438 -5.3876331) to (7.3455491 8.4819438 5.3876331) with tilt (0 0 0) triclinic box = (-7.3455491 -8.4819438 -5.3876331) to (7.3455491 8.4819438 5.3876331) with tilt (0 0 0) triclinic box = (-7.3455491 -8.4819438 -5.3876331) to (7.3455491 8.4819438 5.3876331) with tilt (0 0 0) triclinic box = (-7.3455491 -8.4819438 -5.3876331) to (7.3455491 8.4819438 5.3876331) 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) = 0.2916224 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022346387 estimated relative force accuracy = 6.729548e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.27894592 -3.8295918 4407.7188 4674.6279 -8097.868 175.49997 136.00579 -20.817685 -88.312486 4350.0802 4613.499 -7991.9744 173.20501 134.22728 -20.545457 Loop time of 7.61e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98496 ave 98496 max 98496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98496 Ave neighs/atom = 456 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 323.86829973834710472 variable argminscale string $(v_currscale) variable argminscale string 0.99675000000000002487 variable argminstep string $(v_stepnum) variable argminstep string -13 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3473915000000005193 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3473915000000005193 7.3473915000000005193 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3473915000000005193 7.3473915000000005193 y final -8.4840712000000007009 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3473915000000005193 7.3473915000000005193 y final -8.4840712000000007009 8.4840712000000007009 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3473915000000005193 7.3473915000000005193 y final -8.4840712000000007009 8.4840712000000007009 z final -5.3889844000000000079 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3473915000000005193 7.3473915000000005193 y final -8.4840712000000007009 8.4840712000000007009 z final -5.3889844000000000079 5.3889844000000000079 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3473915000000005193 7.3473915000000005193 y final -8.4840712000000007009 8.4840712000000007009 z final -5.3889844000000000079 5.3889844000000000079 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3473915000000005193 7.3473915000000005193 y final -8.4840712000000007009 8.4840712000000007009 z final -5.3889844000000000079 5.3889844000000000079 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3473915000000005193 7.3473915000000005193 y final -8.4840712000000007009 8.4840712000000007009 z final -5.3889844000000000079 5.3889844000000000079 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.3473915 -8.4819438 -5.3876331) to (7.3473915 8.4819438 5.3876331) with tilt (0 0 0) triclinic box = (-7.3473915 -8.4840712 -5.3876331) to (7.3473915 8.4840712 5.3876331) with tilt (0 0 0) triclinic box = (-7.3473915 -8.4840712 -5.3889844) to (7.3473915 8.4840712 5.3889844) with tilt (0 0 0) triclinic box = (-7.3473915 -8.4840712 -5.3889844) to (7.3473915 8.4840712 5.3889844) with tilt (0 0 0) triclinic box = (-7.3473915 -8.4840712 -5.3889844) to (7.3473915 8.4840712 5.3889844) with tilt (0 0 0) triclinic box = (-7.3473915 -8.4840712 -5.3889844) to (7.3473915 8.4840712 5.3889844) 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) = 0.29160988 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022361744 estimated relative force accuracy = 6.7341729e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.28316005 -3.8295912 3569.9032 3836.7309 -8949.0144 175.4295 135.95575 -20.807688 -88.312471 3523.2206 3786.559 -8831.9905 173.13546 134.17789 -20.535591 Loop time of 1.432e-06 on 1 procs for 0 steps with 216 atoms 209.5% 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 | | 1.432e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98496 ave 98496 max 98496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98496 Ave neighs/atom = 456 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.34923387500000036 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.34923387500000036 7.34923387500000036 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.34923387500000036 7.34923387500000036 y final -8.4861985999999998143 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.34923387500000036 7.34923387500000036 y final -8.4861985999999998143 8.4861985999999998143 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.34923387500000036 7.34923387500000036 y final -8.4861985999999998143 8.4861985999999998143 z final -5.3903356999999996191 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.34923387500000036 7.34923387500000036 y final -8.4861985999999998143 8.4861985999999998143 z final -5.3903356999999996191 5.3903356999999996191 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.34923387500000036 7.34923387500000036 y final -8.4861985999999998143 8.4861985999999998143 z final -5.3903356999999996191 5.3903356999999996191 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.34923387500000036 7.34923387500000036 y final -8.4861985999999998143 8.4861985999999998143 z final -5.3903356999999996191 5.3903356999999996191 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.34923387500000036 7.34923387500000036 y final -8.4861985999999998143 8.4861985999999998143 z final -5.3903356999999996191 5.3903356999999996191 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.3492339 -8.4840712 -5.3889844) to (7.3492339 8.4840712 5.3889844) with tilt (0 0 0) triclinic box = (-7.3492339 -8.4861986 -5.3889844) to (7.3492339 8.4861986 5.3889844) with tilt (0 0 0) triclinic box = (-7.3492339 -8.4861986 -5.3903357) to (7.3492339 8.4861986 5.3903357) with tilt (0 0 0) triclinic box = (-7.3492339 -8.4861986 -5.3903357) to (7.3492339 8.4861986 5.3903357) with tilt (0 0 0) triclinic box = (-7.3492339 -8.4861986 -5.3903357) to (7.3492339 8.4861986 5.3903357) with tilt (0 0 0) triclinic box = (-7.3492339 -8.4861986 -5.3903357) to (7.3492339 8.4861986 5.3903357) 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) = 0.29159737 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022377111 estimated relative force accuracy = 6.7388005e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.28737468 -3.8295838 2733.1669 2999.8696 -9798.9101 175.38833 135.92074 -20.844506 -88.312301 2697.426 2960.6411 -9670.7724 173.09483 134.14334 -20.571928 Loop time of 7.42e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98496 ave 98496 max 98496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98496 Ave neighs/atom = 456 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3510762500000010888 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3510762500000010888 7.3510762500000010888 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3510762500000010888 7.3510762500000010888 y final -8.4883260000000007039 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3510762500000010888 7.3510762500000010888 y final -8.4883260000000007039 8.4883260000000007039 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3510762500000010888 7.3510762500000010888 y final -8.4883260000000007039 8.4883260000000007039 z final -5.3916870000000001184 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3510762500000010888 7.3510762500000010888 y final -8.4883260000000007039 8.4883260000000007039 z final -5.3916870000000001184 5.3916870000000001184 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3510762500000010888 7.3510762500000010888 y final -8.4883260000000007039 8.4883260000000007039 z final -5.3916870000000001184 5.3916870000000001184 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3510762500000010888 7.3510762500000010888 y final -8.4883260000000007039 8.4883260000000007039 z final -5.3916870000000001184 5.3916870000000001184 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3510762500000010888 7.3510762500000010888 y final -8.4883260000000007039 8.4883260000000007039 z final -5.3916870000000001184 5.3916870000000001184 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.3510763 -8.4861986 -5.3903357) to (7.3510763 8.4861986 5.3903357) with tilt (0 0 0) triclinic box = (-7.3510763 -8.488326 -5.3903357) to (7.3510763 8.488326 5.3903357) with tilt (0 0 0) triclinic box = (-7.3510763 -8.488326 -5.391687) to (7.3510763 8.488326 5.391687) with tilt (0 0 0) triclinic box = (-7.3510763 -8.488326 -5.391687) to (7.3510763 8.488326 5.391687) with tilt (0 0 0) triclinic box = (-7.3510763 -8.488326 -5.391687) to (7.3510763 8.488326 5.391687) with tilt (0 0 0) triclinic box = (-7.3510763 -8.488326 -5.391687) to (7.3510763 8.488326 5.391687) 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) = 0.29158485 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022392486 estimated relative force accuracy = 6.7434308e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.29158946 -3.8295733 1897.2009 2163.7761 -10648.275 175.25942 135.82397 -20.772352 -88.312059 1872.3917 2135.481 -10509.03 172.9676 134.04784 -20.500718 Loop time of 7.62e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98352 ave 98352 max 98352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98352 Ave neighs/atom = 455.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3529186250000009295 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3529186250000009295 7.3529186250000009295 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3529186250000009295 7.3529186250000009295 y final -8.4904534000000015936 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3529186250000009295 7.3529186250000009295 y final -8.4904534000000015936 8.4904534000000015936 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3529186250000009295 7.3529186250000009295 y final -8.4904534000000015936 8.4904534000000015936 z final -5.3930382999999997296 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3529186250000009295 7.3529186250000009295 y final -8.4904534000000015936 8.4904534000000015936 z final -5.3930382999999997296 5.3930382999999997296 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3529186250000009295 7.3529186250000009295 y final -8.4904534000000015936 8.4904534000000015936 z final -5.3930382999999997296 5.3930382999999997296 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3529186250000009295 7.3529186250000009295 y final -8.4904534000000015936 8.4904534000000015936 z final -5.3930382999999997296 5.3930382999999997296 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3529186250000009295 7.3529186250000009295 y final -8.4904534000000015936 8.4904534000000015936 z final -5.3930382999999997296 5.3930382999999997296 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.3529186 -8.488326 -5.391687) to (7.3529186 8.488326 5.391687) with tilt (0 0 0) triclinic box = (-7.3529186 -8.4904534 -5.391687) to (7.3529186 8.4904534 5.391687) with tilt (0 0 0) triclinic box = (-7.3529186 -8.4904534 -5.3930383) to (7.3529186 8.4904534 5.3930383) with tilt (0 0 0) triclinic box = (-7.3529186 -8.4904534 -5.3930383) to (7.3529186 8.4904534 5.3930383) with tilt (0 0 0) triclinic box = (-7.3529186 -8.4904534 -5.3930383) to (7.3529186 8.4904534 5.3930383) with tilt (0 0 0) triclinic box = (-7.3529186 -8.4904534 -5.3930383) to (7.3529186 8.4904534 5.3930383) 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) = 0.29157234 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022407871 estimated relative force accuracy = 6.7480637e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.29580405 -3.8295589 1061.8628 1328.3926 -11496.886 175.20916 135.7724 -20.749135 -88.311728 1047.9771 1311.0215 -11346.545 172.918 133.99694 -20.477804 Loop time of 7.31e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98328 ave 98328 max 98328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98328 Ave neighs/atom = 455.22222 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3547610000000007702 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3547610000000007702 7.3547610000000007702 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3547610000000007702 7.3547610000000007702 y final -8.492580800000000707 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3547610000000007702 7.3547610000000007702 y final -8.492580800000000707 8.492580800000000707 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3547610000000007702 7.3547610000000007702 y final -8.492580800000000707 8.492580800000000707 z final -5.3943895999999993407 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3547610000000007702 7.3547610000000007702 y final -8.492580800000000707 8.492580800000000707 z final -5.3943895999999993407 5.3943895999999993407 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3547610000000007702 7.3547610000000007702 y final -8.492580800000000707 8.492580800000000707 z final -5.3943895999999993407 5.3943895999999993407 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3547610000000007702 7.3547610000000007702 y final -8.492580800000000707 8.492580800000000707 z final -5.3943895999999993407 5.3943895999999993407 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3547610000000007702 7.3547610000000007702 y final -8.492580800000000707 8.492580800000000707 z final -5.3943895999999993407 5.3943895999999993407 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.354761 -8.4904534 -5.3930383) to (7.354761 8.4904534 5.3930383) with tilt (0 0 0) triclinic box = (-7.354761 -8.4925808 -5.3930383) to (7.354761 8.4925808 5.3930383) with tilt (0 0 0) triclinic box = (-7.354761 -8.4925808 -5.3943896) to (7.354761 8.4925808 5.3943896) with tilt (0 0 0) triclinic box = (-7.354761 -8.4925808 -5.3943896) to (7.354761 8.4925808 5.3943896) with tilt (0 0 0) triclinic box = (-7.354761 -8.4925808 -5.3943896) to (7.354761 8.4925808 5.3943896) with tilt (0 0 0) triclinic box = (-7.354761 -8.4925808 -5.3943896) to (7.354761 8.4925808 5.3943896) 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) = 0.29155983 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022423264 estimated relative force accuracy = 6.7526993e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.30001915 -3.8295378 227.72866 494.11983 -12344.429 175.13467 135.70132 -20.733795 -88.31124 224.75071 487.65836 -12183.004 172.84448 133.92679 -20.462664 Loop time of 8.12e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98076 ave 98076 max 98076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98076 Ave neighs/atom = 454.05556 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3566033750000006108 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3566033750000006108 7.3566033750000006108 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3566033750000006108 7.3566033750000006108 y final -8.4947081999999998203 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3566033750000006108 7.3566033750000006108 y final -8.4947081999999998203 8.4947081999999998203 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3566033750000006108 7.3566033750000006108 y final -8.4947081999999998203 8.4947081999999998203 z final -5.39574089999999984 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3566033750000006108 7.3566033750000006108 y final -8.4947081999999998203 8.4947081999999998203 z final -5.39574089999999984 5.39574089999999984 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3566033750000006108 7.3566033750000006108 y final -8.4947081999999998203 8.4947081999999998203 z final -5.39574089999999984 5.39574089999999984 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3566033750000006108 7.3566033750000006108 y final -8.4947081999999998203 8.4947081999999998203 z final -5.39574089999999984 5.39574089999999984 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3566033750000006108 7.3566033750000006108 y final -8.4947081999999998203 8.4947081999999998203 z final -5.39574089999999984 5.39574089999999984 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.3566034 -8.4925808 -5.3943896) to (7.3566034 8.4925808 5.3943896) with tilt (0 0 0) triclinic box = (-7.3566034 -8.4947082 -5.3943896) to (7.3566034 8.4947082 5.3943896) with tilt (0 0 0) triclinic box = (-7.3566034 -8.4947082 -5.3957409) to (7.3566034 8.4947082 5.3957409) with tilt (0 0 0) triclinic box = (-7.3566034 -8.4947082 -5.3957409) to (7.3566034 8.4947082 5.3957409) with tilt (0 0 0) triclinic box = (-7.3566034 -8.4947082 -5.3957409) to (7.3566034 8.4947082 5.3957409) with tilt (0 0 0) triclinic box = (-7.3566034 -8.4947082 -5.3957409) to (7.3566034 8.4947082 5.3957409) 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) = 0.29154732 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022438666 estimated relative force accuracy = 6.7573376e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.30423412 -3.8295124 -605.69773 -339.42362 -13191.115 175.03859 135.64342 -20.726735 -88.310655 -597.77718 -334.98507 -13018.618 172.74966 133.86964 -20.455697 Loop time of 7.41e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97920 ave 97920 max 97920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97920 Ave neighs/atom = 453.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3584457500000004515 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3584457500000004515 7.3584457500000004515 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3584457500000004515 7.3584457500000004515 y final -8.49683560000000071 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3584457500000004515 7.3584457500000004515 y final -8.49683560000000071 8.49683560000000071 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3584457500000004515 7.3584457500000004515 y final -8.49683560000000071 8.49683560000000071 z final -5.3970922000000003393 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3584457500000004515 7.3584457500000004515 y final -8.49683560000000071 8.49683560000000071 z final -5.3970922000000003393 5.3970922000000003393 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3584457500000004515 7.3584457500000004515 y final -8.49683560000000071 8.49683560000000071 z final -5.3970922000000003393 5.3970922000000003393 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3584457500000004515 7.3584457500000004515 y final -8.49683560000000071 8.49683560000000071 z final -5.3970922000000003393 5.3970922000000003393 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3584457500000004515 7.3584457500000004515 y final -8.49683560000000071 8.49683560000000071 z final -5.3970922000000003393 5.3970922000000003393 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.3584458 -8.4947082 -5.3957409) to (7.3584458 8.4947082 5.3957409) with tilt (0 0 0) triclinic box = (-7.3584458 -8.4968356 -5.3957409) to (7.3584458 8.4968356 5.3957409) with tilt (0 0 0) triclinic box = (-7.3584458 -8.4968356 -5.3970922) to (7.3584458 8.4968356 5.3970922) with tilt (0 0 0) triclinic box = (-7.3584458 -8.4968356 -5.3970922) to (7.3584458 8.4968356 5.3970922) with tilt (0 0 0) triclinic box = (-7.3584458 -8.4968356 -5.3970922) to (7.3584458 8.4968356 5.3970922) with tilt (0 0 0) triclinic box = (-7.3584458 -8.4968356 -5.3970922) to (7.3584458 8.4968356 5.3970922) 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) = 0.2915348 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022454077 estimated relative force accuracy = 6.7619786e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.30844869 -3.8294788 -1438.3081 -1172.0853 -14032.708 174.97325 135.57974 -20.691812 -88.309879 -1419.4997 -1156.7583 -13849.206 172.68518 133.8068 -20.42123 Loop time of 7.51e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97776 ave 97776 max 97776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97776 Ave neighs/atom = 452.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3602881250000002922 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3602881250000002922 7.3602881250000002922 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3602881250000002922 7.3602881250000002922 y final -8.4989630000000015997 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3602881250000002922 7.3602881250000002922 y final -8.4989630000000015997 8.4989630000000015997 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3602881250000002922 7.3602881250000002922 y final -8.4989630000000015997 8.4989630000000015997 z final -5.3984434999999999505 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3602881250000002922 7.3602881250000002922 y final -8.4989630000000015997 8.4989630000000015997 z final -5.3984434999999999505 5.3984434999999999505 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3602881250000002922 7.3602881250000002922 y final -8.4989630000000015997 8.4989630000000015997 z final -5.3984434999999999505 5.3984434999999999505 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3602881250000002922 7.3602881250000002922 y final -8.4989630000000015997 8.4989630000000015997 z final -5.3984434999999999505 5.3984434999999999505 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3602881250000002922 7.3602881250000002922 y final -8.4989630000000015997 8.4989630000000015997 z final -5.3984434999999999505 5.3984434999999999505 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.3602881 -8.4968356 -5.3970922) to (7.3602881 8.4968356 5.3970922) with tilt (0 0 0) triclinic box = (-7.3602881 -8.498963 -5.3970922) to (7.3602881 8.498963 5.3970922) with tilt (0 0 0) triclinic box = (-7.3602881 -8.498963 -5.3984435) to (7.3602881 8.498963 5.3984435) with tilt (0 0 0) triclinic box = (-7.3602881 -8.498963 -5.3984435) to (7.3602881 8.498963 5.3984435) with tilt (0 0 0) triclinic box = (-7.3602881 -8.498963 -5.3984435) to (7.3602881 8.498963 5.3984435) with tilt (0 0 0) triclinic box = (-7.3602881 -8.498963 -5.3984435) to (7.3602881 8.498963 5.3984435) 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) = 0.2915223 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022469497 estimated relative force accuracy = 6.7666223e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.31266426 -3.8294432 -2269.9166 -2003.8136 -14877.554 174.90275 135.52915 -20.69176 -88.309058 -2240.2335 -1977.6102 -14683.004 172.6156 133.75687 -20.42118 Loop time of 8.41e-07 on 1 procs for 0 steps with 216 atoms 237.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97776 ave 97776 max 97776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97776 Ave neighs/atom = 452.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3621305000000001328 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3621305000000001328 7.3621305000000001328 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3621305000000001328 7.3621305000000001328 y final -8.501090400000000713 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3621305000000001328 7.3621305000000001328 y final -8.501090400000000713 8.501090400000000713 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3621305000000001328 7.3621305000000001328 y final -8.501090400000000713 8.501090400000000713 z final -5.3997947999999995616 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3621305000000001328 7.3621305000000001328 y final -8.501090400000000713 8.501090400000000713 z final -5.3997947999999995616 5.3997947999999995616 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3621305000000001328 7.3621305000000001328 y final -8.501090400000000713 8.501090400000000713 z final -5.3997947999999995616 5.3997947999999995616 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3621305000000001328 7.3621305000000001328 y final -8.501090400000000713 8.501090400000000713 z final -5.3997947999999995616 5.3997947999999995616 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3621305000000001328 7.3621305000000001328 y final -8.501090400000000713 8.501090400000000713 z final -5.3997947999999995616 5.3997947999999995616 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.3621305 -8.498963 -5.3984435) to (7.3621305 8.498963 5.3984435) with tilt (0 0 0) triclinic box = (-7.3621305 -8.5010904 -5.3984435) to (7.3621305 8.5010904 5.3984435) with tilt (0 0 0) triclinic box = (-7.3621305 -8.5010904 -5.3997948) to (7.3621305 8.5010904 5.3997948) with tilt (0 0 0) triclinic box = (-7.3621305 -8.5010904 -5.3997948) to (7.3621305 8.5010904 5.3997948) with tilt (0 0 0) triclinic box = (-7.3621305 -8.5010904 -5.3997948) to (7.3621305 8.5010904 5.3997948) with tilt (0 0 0) triclinic box = (-7.3621305 -8.5010904 -5.3997948) to (7.3621305 8.5010904 5.3997948) 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) = 0.29150979 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022484926 estimated relative force accuracy = 6.7712686e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.31688049 -3.8294027 -3100.6108 -2834.6324 -15721.659 174.88379 135.4903 -20.664886 -88.308124 -3060.065 -2797.5647 -15516.071 172.59688 133.71853 -20.394657 Loop time of 7.52e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97776 ave 97776 max 97776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97776 Ave neighs/atom = 452.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3639728749999999735 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3639728749999999735 7.3639728749999999735 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3639728749999999735 7.3639728749999999735 y final -8.5032177999999998264 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3639728749999999735 7.3639728749999999735 y final -8.5032177999999998264 8.5032177999999998264 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3639728749999999735 7.3639728749999999735 y final -8.5032177999999998264 8.5032177999999998264 z final -5.401146100000000061 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3639728749999999735 7.3639728749999999735 y final -8.5032177999999998264 8.5032177999999998264 z final -5.401146100000000061 5.401146100000000061 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3639728749999999735 7.3639728749999999735 y final -8.5032177999999998264 8.5032177999999998264 z final -5.401146100000000061 5.401146100000000061 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3639728749999999735 7.3639728749999999735 y final -8.5032177999999998264 8.5032177999999998264 z final -5.401146100000000061 5.401146100000000061 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3639728749999999735 7.3639728749999999735 y final -8.5032177999999998264 8.5032177999999998264 z final -5.401146100000000061 5.401146100000000061 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.3639729 -8.5010904 -5.3997948) to (7.3639729 8.5010904 5.3997948) with tilt (0 0 0) triclinic box = (-7.3639729 -8.5032178 -5.3997948) to (7.3639729 8.5032178 5.3997948) with tilt (0 0 0) triclinic box = (-7.3639729 -8.5032178 -5.4011461) to (7.3639729 8.5032178 5.4011461) with tilt (0 0 0) triclinic box = (-7.3639729 -8.5032178 -5.4011461) to (7.3639729 8.5032178 5.4011461) with tilt (0 0 0) triclinic box = (-7.3639729 -8.5032178 -5.4011461) to (7.3639729 8.5032178 5.4011461) with tilt (0 0 0) triclinic box = (-7.3639729 -8.5032178 -5.4011461) to (7.3639729 8.5032178 5.4011461) 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) = 0.29149728 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022500363 estimated relative force accuracy = 6.7759176e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.32109651 -3.8293566 -3930.2581 -3664.3974 -16564.786 174.73255 135.39953 -20.652467 -88.307063 -3878.8631 -3616.4791 -16348.173 172.44762 133.62895 -20.3824 Loop time of 8.12e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97776 ave 97776 max 97776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97776 Ave neighs/atom = 452.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3658152500000007024 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3658152500000007024 7.3658152500000007024 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3658152500000007024 7.3658152500000007024 y final -8.505345200000000716 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3658152500000007024 7.3658152500000007024 y final -8.505345200000000716 8.505345200000000716 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3658152500000007024 7.3658152500000007024 y final -8.505345200000000716 8.505345200000000716 z final -5.4024973999999996721 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3658152500000007024 7.3658152500000007024 y final -8.505345200000000716 8.505345200000000716 z final -5.4024973999999996721 5.4024973999999996721 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3658152500000007024 7.3658152500000007024 y final -8.505345200000000716 8.505345200000000716 z final -5.4024973999999996721 5.4024973999999996721 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3658152500000007024 7.3658152500000007024 y final -8.505345200000000716 8.505345200000000716 z final -5.4024973999999996721 5.4024973999999996721 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3658152500000007024 7.3658152500000007024 y final -8.505345200000000716 8.505345200000000716 z final -5.4024973999999996721 5.4024973999999996721 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.3658153 -8.5032178 -5.4011461) to (7.3658153 8.5032178 5.4011461) with tilt (0 0 0) triclinic box = (-7.3658153 -8.5053452 -5.4011461) to (7.3658153 8.5053452 5.4011461) with tilt (0 0 0) triclinic box = (-7.3658153 -8.5053452 -5.4024974) to (7.3658153 8.5053452 5.4024974) with tilt (0 0 0) triclinic box = (-7.3658153 -8.5053452 -5.4024974) to (7.3658153 8.5053452 5.4024974) with tilt (0 0 0) triclinic box = (-7.3658153 -8.5053452 -5.4024974) to (7.3658153 8.5053452 5.4024974) with tilt (0 0 0) triclinic box = (-7.3658153 -8.5053452 -5.4024974) to (7.3658153 8.5053452 5.4024974) 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) = 0.28990152 grid = 20 24 15 stencil order = 5 estimated absolute RMS force accuracy = 0.00025768921 estimated relative force accuracy = 7.760234e-07 using double precision KISS FFT 3d grid and FFT values/proc = 18414 7200 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.7 | 14.7 | 14.7 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.3253117 -3.8293063 -4758.9021 -4493.1245 -17406.757 174.7036 135.34372 -20.623282 -88.305902 -4696.6712 -4434.3691 -17179.134 172.41905 133.57386 -20.353597 Loop time of 7.82e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97776 ave 97776 max 97776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97776 Ave neighs/atom = 452.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.367657625000000543 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.367657625000000543 7.367657625000000543 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.367657625000000543 7.367657625000000543 y final -8.5074726000000016057 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.367657625000000543 7.367657625000000543 y final -8.5074726000000016057 8.5074726000000016057 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.367657625000000543 7.367657625000000543 y final -8.5074726000000016057 8.5074726000000016057 z final -5.4038487000000001714 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.367657625000000543 7.367657625000000543 y final -8.5074726000000016057 8.5074726000000016057 z final -5.4038487000000001714 5.4038487000000001714 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.367657625000000543 7.367657625000000543 y final -8.5074726000000016057 8.5074726000000016057 z final -5.4038487000000001714 5.4038487000000001714 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.367657625000000543 7.367657625000000543 y final -8.5074726000000016057 8.5074726000000016057 z final -5.4038487000000001714 5.4038487000000001714 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.367657625000000543 7.367657625000000543 y final -8.5074726000000016057 8.5074726000000016057 z final -5.4038487000000001714 5.4038487000000001714 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.3676576 -8.5053452 -5.4024974) to (7.3676576 8.5053452 5.4024974) with tilt (0 0 0) triclinic box = (-7.3676576 -8.5074726 -5.4024974) to (7.3676576 8.5074726 5.4024974) with tilt (0 0 0) triclinic box = (-7.3676576 -8.5074726 -5.4038487) to (7.3676576 8.5074726 5.4038487) with tilt (0 0 0) triclinic box = (-7.3676576 -8.5074726 -5.4038487) to (7.3676576 8.5074726 5.4038487) with tilt (0 0 0) triclinic box = (-7.3676576 -8.5074726 -5.4038487) to (7.3676576 8.5074726 5.4038487) with tilt (0 0 0) triclinic box = (-7.3676576 -8.5074726 -5.4038487) to (7.3676576 8.5074726 5.4038487) 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) = 0.29147227 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022531266 estimated relative force accuracy = 6.7852237e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.32952807 -3.829241 -5584.9726 -5319.2495 -18247.719 174.60884 135.28982 -20.617804 -88.304395 -5511.9394 -5249.6911 -18009.098 172.32553 133.52067 -20.34819 Loop time of 7.72e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97776 ave 97776 max 97776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97776 Ave neighs/atom = 452.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3695000000000003837 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3695000000000003837 7.3695000000000003837 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3695000000000003837 7.3695000000000003837 y final -8.5096000000000007191 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3695000000000003837 7.3695000000000003837 y final -8.5096000000000007191 8.5096000000000007191 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3695000000000003837 7.3695000000000003837 y final -8.5096000000000007191 8.5096000000000007191 z final -5.4051999999999997826 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3695000000000003837 7.3695000000000003837 y final -8.5096000000000007191 8.5096000000000007191 z final -5.4051999999999997826 5.4051999999999997826 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3695000000000003837 7.3695000000000003837 y final -8.5096000000000007191 8.5096000000000007191 z final -5.4051999999999997826 5.4051999999999997826 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3695000000000003837 7.3695000000000003837 y final -8.5096000000000007191 8.5096000000000007191 z final -5.4051999999999997826 5.4051999999999997826 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3695000000000003837 7.3695000000000003837 y final -8.5096000000000007191 8.5096000000000007191 z final -5.4051999999999997826 5.4051999999999997826 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.3695 -8.5074726 -5.4038487) to (7.3695 8.5074726 5.4038487) with tilt (0 0 0) triclinic box = (-7.3695 -8.5096 -5.4038487) to (7.3695 8.5096 5.4038487) with tilt (0 0 0) triclinic box = (-7.3695 -8.5096 -5.4052) to (7.3695 8.5096 5.4052) with tilt (0 0 0) triclinic box = (-7.3695 -8.5096 -5.4052) to (7.3695 8.5096 5.4052) with tilt (0 0 0) triclinic box = (-7.3695 -8.5096 -5.4052) to (7.3695 8.5096 5.4052) with tilt (0 0 0) triclinic box = (-7.3695 -8.5096 -5.4052) to (7.3695 8.5096 5.4052) 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) = 0.28987588 grid = 20 24 15 stencil order = 5 estimated absolute RMS force accuracy = 0.00025804941 estimated relative force accuracy = 7.7710815e-07 using double precision KISS FFT 3d grid and FFT values/proc = 18414 7200 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.7 | 14.7 | 14.7 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.33374434 -3.8291806 -6412.0912 -6146.5317 -19087.945 174.51835 135.2193 -20.602511 -88.303003 -6328.242 -6066.1552 -18838.337 172.23622 133.45107 -20.333097 Loop time of 7.62e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97488 ave 97488 max 97488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97488 Ave neighs/atom = 451.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3713423750000011125 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3713423750000011125 7.3713423750000011125 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3713423750000011125 7.3713423750000011125 y final -8.5117274000000016088 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3713423750000011125 7.3713423750000011125 y final -8.5117274000000016088 8.5117274000000016088 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3713423750000011125 7.3713423750000011125 y final -8.5117274000000016088 8.5117274000000016088 z final -5.4065513000000002819 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3713423750000011125 7.3713423750000011125 y final -8.5117274000000016088 8.5117274000000016088 z final -5.4065513000000002819 5.4065513000000002819 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3713423750000011125 7.3713423750000011125 y final -8.5117274000000016088 8.5117274000000016088 z final -5.4065513000000002819 5.4065513000000002819 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3713423750000011125 7.3713423750000011125 y final -8.5117274000000016088 8.5117274000000016088 z final -5.4065513000000002819 5.4065513000000002819 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3713423750000011125 7.3713423750000011125 y final -8.5117274000000016088 8.5117274000000016088 z final -5.4065513000000002819 5.4065513000000002819 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.3713424 -8.5096 -5.4052) to (7.3713424 8.5096 5.4052) with tilt (0 0 0) triclinic box = (-7.3713424 -8.5117274 -5.4052) to (7.3713424 8.5117274 5.4052) with tilt (0 0 0) triclinic box = (-7.3713424 -8.5117274 -5.4065513) to (7.3713424 8.5117274 5.4065513) with tilt (0 0 0) triclinic box = (-7.3713424 -8.5117274 -5.4065513) to (7.3713424 8.5117274 5.4065513) with tilt (0 0 0) triclinic box = (-7.3713424 -8.5117274 -5.4065513) to (7.3713424 8.5117274 5.4065513) with tilt (0 0 0) triclinic box = (-7.3713424 -8.5117274 -5.4065513) to (7.3713424 8.5117274 5.4065513) 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) = 0.29144726 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022562203 estimated relative force accuracy = 6.7945405e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.33796095 -3.8291124 -7238.0727 -6972.4844 -19925.681 174.54919 135.66673 -20.875997 -88.301431 -7143.4224 -6881.3071 -19665.118 172.26666 133.89265 -20.603007 Loop time of 1.263e-06 on 1 procs for 0 steps with 216 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.263e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97344 ave 97344 max 97344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97344 Ave neighs/atom = 450.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.373184750000000065 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.373184750000000065 7.373184750000000065 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.373184750000000065 7.373184750000000065 y final -8.5138548000000007221 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.373184750000000065 7.373184750000000065 y final -8.5138548000000007221 8.5138548000000007221 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.373184750000000065 7.373184750000000065 y final -8.5138548000000007221 8.5138548000000007221 z final -5.407902599999999893 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.373184750000000065 7.373184750000000065 y final -8.5138548000000007221 8.5138548000000007221 z final -5.407902599999999893 5.407902599999999893 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.373184750000000065 7.373184750000000065 y final -8.5138548000000007221 8.5138548000000007221 z final -5.407902599999999893 5.407902599999999893 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.373184750000000065 7.373184750000000065 y final -8.5138548000000007221 8.5138548000000007221 z final -5.407902599999999893 5.407902599999999893 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.373184750000000065 7.373184750000000065 y final -8.5138548000000007221 8.5138548000000007221 z final -5.407902599999999893 5.407902599999999893 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.3731848 -8.5117274 -5.4065513) to (7.3731848 8.5117274 5.4065513) with tilt (0 0 0) triclinic box = (-7.3731848 -8.5138548 -5.4065513) to (7.3731848 8.5138548 5.4065513) with tilt (0 0 0) triclinic box = (-7.3731848 -8.5138548 -5.4079026) to (7.3731848 8.5138548 5.4079026) with tilt (0 0 0) triclinic box = (-7.3731848 -8.5138548 -5.4079026) to (7.3731848 8.5138548 5.4079026) with tilt (0 0 0) triclinic box = (-7.3731848 -8.5138548 -5.4079026) to (7.3731848 8.5138548 5.4079026) with tilt (0 0 0) triclinic box = (-7.3731848 -8.5138548 -5.4079026) to (7.3731848 8.5138548 5.4079026) 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) = 0.29143476 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022577685 estimated relative force accuracy = 6.7992029e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.34217761 -3.8290414 -8063.4399 -7798.0479 -20763.379 174.37745 135.09769 -20.562501 -88.299794 -7957.9964 -7696.0749 -20491.862 172.09717 133.33106 -20.293611 Loop time of 9.91e-07 on 1 procs for 0 steps with 216 atoms 302.7% 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 | | 9.91e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97344 ave 97344 max 97344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97344 Ave neighs/atom = 450.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3750271250000007939 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3750271250000007939 7.3750271250000007939 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3750271250000007939 7.3750271250000007939 y final -8.5159822000000016118 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3750271250000007939 7.3750271250000007939 y final -8.5159822000000016118 8.5159822000000016118 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3750271250000007939 7.3750271250000007939 y final -8.5159822000000016118 8.5159822000000016118 z final -5.4092538999999995042 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3750271250000007939 7.3750271250000007939 y final -8.5159822000000016118 8.5159822000000016118 z final -5.4092538999999995042 5.4092538999999995042 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3750271250000007939 7.3750271250000007939 y final -8.5159822000000016118 8.5159822000000016118 z final -5.4092538999999995042 5.4092538999999995042 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3750271250000007939 7.3750271250000007939 y final -8.5159822000000016118 8.5159822000000016118 z final -5.4092538999999995042 5.4092538999999995042 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3750271250000007939 7.3750271250000007939 y final -8.5159822000000016118 8.5159822000000016118 z final -5.4092538999999995042 5.4092538999999995042 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.3750271 -8.5138548 -5.4079026) to (7.3750271 8.5138548 5.4079026) with tilt (0 0 0) triclinic box = (-7.3750271 -8.5159822 -5.4079026) to (7.3750271 8.5159822 5.4079026) with tilt (0 0 0) triclinic box = (-7.3750271 -8.5159822 -5.4092539) to (7.3750271 8.5159822 5.4092539) with tilt (0 0 0) triclinic box = (-7.3750271 -8.5159822 -5.4092539) to (7.3750271 8.5159822 5.4092539) with tilt (0 0 0) triclinic box = (-7.3750271 -8.5159822 -5.4092539) to (7.3750271 8.5159822 5.4092539) with tilt (0 0 0) triclinic box = (-7.3750271 -8.5159822 -5.4092539) to (7.3750271 8.5159822 5.4092539) 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) = 0.29142226 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022593176 estimated relative force accuracy = 6.803868e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.34639449 -3.8289668 -8888.1514 -8622.8923 -21601.292 174.30104 135.05789 -20.553386 -88.298073 -8771.9235 -8510.133 -21318.818 172.02175 133.29178 -20.284615 Loop time of 7.52e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97212 ave 97212 max 97212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97212 Ave neighs/atom = 450.05556 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3768694999999997464 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3768694999999997464 7.3768694999999997464 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3768694999999997464 7.3768694999999997464 y final -8.5181095999999989488 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3768694999999997464 7.3768694999999997464 y final -8.5181095999999989488 8.5181095999999989488 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3768694999999997464 7.3768694999999997464 y final -8.5181095999999989488 8.5181095999999989488 z final -5.4106051999999991153 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3768694999999997464 7.3768694999999997464 y final -8.5181095999999989488 8.5181095999999989488 z final -5.4106051999999991153 5.4106051999999991153 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3768694999999997464 7.3768694999999997464 y final -8.5181095999999989488 8.5181095999999989488 z final -5.4106051999999991153 5.4106051999999991153 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3768694999999997464 7.3768694999999997464 y final -8.5181095999999989488 8.5181095999999989488 z final -5.4106051999999991153 5.4106051999999991153 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3768694999999997464 7.3768694999999997464 y final -8.5181095999999989488 8.5181095999999989488 z final -5.4106051999999991153 5.4106051999999991153 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.3768695 -8.5159822 -5.4092539) to (7.3768695 8.5159822 5.4092539) with tilt (0 0 0) triclinic box = (-7.3768695 -8.5181096 -5.4092539) to (7.3768695 8.5181096 5.4092539) with tilt (0 0 0) triclinic box = (-7.3768695 -8.5181096 -5.4106052) to (7.3768695 8.5181096 5.4106052) with tilt (0 0 0) triclinic box = (-7.3768695 -8.5181096 -5.4106052) to (7.3768695 8.5181096 5.4106052) with tilt (0 0 0) triclinic box = (-7.3768695 -8.5181096 -5.4106052) to (7.3768695 8.5181096 5.4106052) with tilt (0 0 0) triclinic box = (-7.3768695 -8.5181096 -5.4106052) to (7.3768695 8.5181096 5.4106052) 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) = 0.29140976 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022608676 estimated relative force accuracy = 6.8085357e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.35061148 -3.828888 -9712.078 -9446.9108 -22438.39 174.2127 134.96611 -20.529924 -88.296255 -9585.0757 -9323.376 -22144.969 171.93456 133.2012 -20.261459 Loop time of 7.61e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97200 ave 97200 max 97200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97200 Ave neighs/atom = 450 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3787118750000004752 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3787118750000004752 7.3787118750000004752 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3787118750000004752 7.3787118750000004752 y final -8.5202369999999998385 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3787118750000004752 7.3787118750000004752 y final -8.5202369999999998385 8.5202369999999998385 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3787118750000004752 7.3787118750000004752 y final -8.5202369999999998385 8.5202369999999998385 z final -5.4119564999999996147 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3787118750000004752 7.3787118750000004752 y final -8.5202369999999998385 8.5202369999999998385 z final -5.4119564999999996147 5.4119564999999996147 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3787118750000004752 7.3787118750000004752 y final -8.5202369999999998385 8.5202369999999998385 z final -5.4119564999999996147 5.4119564999999996147 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3787118750000004752 7.3787118750000004752 y final -8.5202369999999998385 8.5202369999999998385 z final -5.4119564999999996147 5.4119564999999996147 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3787118750000004752 7.3787118750000004752 y final -8.5202369999999998385 8.5202369999999998385 z final -5.4119564999999996147 5.4119564999999996147 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.3787119 -8.5181096 -5.4106052) to (7.3787119 8.5181096 5.4106052) with tilt (0 0 0) triclinic box = (-7.3787119 -8.520237 -5.4106052) to (7.3787119 8.520237 5.4106052) with tilt (0 0 0) triclinic box = (-7.3787119 -8.520237 -5.4119565) to (7.3787119 8.520237 5.4119565) with tilt (0 0 0) triclinic box = (-7.3787119 -8.520237 -5.4119565) to (7.3787119 8.520237 5.4119565) with tilt (0 0 0) triclinic box = (-7.3787119 -8.520237 -5.4119565) to (7.3787119 8.520237 5.4119565) with tilt (0 0 0) triclinic box = (-7.3787119 -8.520237 -5.4119565) to (7.3787119 8.520237 5.4119565) 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) = 0.29139726 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022624185 estimated relative force accuracy = 6.8132062e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.35482829 -3.8288035 -10535.1 -10270.016 -23274.499 174.15412 134.92067 -20.519945 -88.294307 -10397.335 -10135.718 -22970.144 171.87676 133.15635 -20.251611 Loop time of 8.02e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97200 ave 97200 max 97200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97200 Ave neighs/atom = 450 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3805542500000012041 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3805542500000012041 7.3805542500000012041 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3805542500000012041 7.3805542500000012041 y final -8.5223644000000007281 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3805542500000012041 7.3805542500000012041 y final -8.5223644000000007281 8.5223644000000007281 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3805542500000012041 7.3805542500000012041 y final -8.5223644000000007281 8.5223644000000007281 z final -5.413307800000000114 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3805542500000012041 7.3805542500000012041 y final -8.5223644000000007281 8.5223644000000007281 z final -5.413307800000000114 5.413307800000000114 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3805542500000012041 7.3805542500000012041 y final -8.5223644000000007281 8.5223644000000007281 z final -5.413307800000000114 5.413307800000000114 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3805542500000012041 7.3805542500000012041 y final -8.5223644000000007281 8.5223644000000007281 z final -5.413307800000000114 5.413307800000000114 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3805542500000012041 7.3805542500000012041 y final -8.5223644000000007281 8.5223644000000007281 z final -5.413307800000000114 5.413307800000000114 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.3805543 -8.520237 -5.4119565) to (7.3805543 8.520237 5.4119565) with tilt (0 0 0) triclinic box = (-7.3805543 -8.5223644 -5.4119565) to (7.3805543 8.5223644 5.4119565) with tilt (0 0 0) triclinic box = (-7.3805543 -8.5223644 -5.4133078) to (7.3805543 8.5223644 5.4133078) with tilt (0 0 0) triclinic box = (-7.3805543 -8.5223644 -5.4133078) to (7.3805543 8.5223644 5.4133078) with tilt (0 0 0) triclinic box = (-7.3805543 -8.5223644 -5.4133078) to (7.3805543 8.5223644 5.4133078) with tilt (0 0 0) triclinic box = (-7.3805543 -8.5223644 -5.4133078) to (7.3805543 8.5223644 5.4133078) 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) = 0.29138476 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022639703 estimated relative force accuracy = 6.8178793e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.35904568 -3.8287148 -11357.294 -11092.329 -24109.828 174.07318 134.86156 -20.495285 -88.292262 -11208.778 -10947.277 -23794.55 171.79687 133.09801 -20.227274 Loop time of 7.62e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97200 ave 97200 max 97200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97200 Ave neighs/atom = 450 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3823966250000001565 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3823966250000001565 7.3823966250000001565 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3823966250000001565 7.3823966250000001565 y final -8.5244917999999998415 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3823966250000001565 7.3823966250000001565 y final -8.5244917999999998415 8.5244917999999998415 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3823966250000001565 7.3823966250000001565 y final -8.5244917999999998415 8.5244917999999998415 z final -5.4146590999999997251 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3823966250000001565 7.3823966250000001565 y final -8.5244917999999998415 8.5244917999999998415 z final -5.4146590999999997251 5.4146590999999997251 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3823966250000001565 7.3823966250000001565 y final -8.5244917999999998415 8.5244917999999998415 z final -5.4146590999999997251 5.4146590999999997251 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3823966250000001565 7.3823966250000001565 y final -8.5244917999999998415 8.5244917999999998415 z final -5.4146590999999997251 5.4146590999999997251 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3823966250000001565 7.3823966250000001565 y final -8.5244917999999998415 8.5244917999999998415 z final -5.4146590999999997251 5.4146590999999997251 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.3823966 -8.5223644 -5.4133078) to (7.3823966 8.5223644 5.4133078) with tilt (0 0 0) triclinic box = (-7.3823966 -8.5244918 -5.4133078) to (7.3823966 8.5244918 5.4133078) with tilt (0 0 0) triclinic box = (-7.3823966 -8.5244918 -5.4146591) to (7.3823966 8.5244918 5.4146591) with tilt (0 0 0) triclinic box = (-7.3823966 -8.5244918 -5.4146591) to (7.3823966 8.5244918 5.4146591) with tilt (0 0 0) triclinic box = (-7.3823966 -8.5244918 -5.4146591) to (7.3823966 8.5244918 5.4146591) with tilt (0 0 0) triclinic box = (-7.3823966 -8.5244918 -5.4146591) to (7.3823966 8.5244918 5.4146591) 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) = 0.29137226 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0002265523 estimated relative force accuracy = 6.8225551e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.36326334 -3.8286206 -12178.627 -11913.759 -24944.247 173.99935 134.79576 -20.479683 -88.290089 -12019.371 -11757.966 -24618.058 171.72401 133.03308 -20.211876 Loop time of 7.11e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97200 ave 97200 max 97200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97200 Ave neighs/atom = 450 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3842389999999999972 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3842389999999999972 7.3842389999999999972 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3842389999999999972 7.3842389999999999972 y final -8.5266192000000007312 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3842389999999999972 7.3842389999999999972 y final -8.5266192000000007312 8.5266192000000007312 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3842389999999999972 7.3842389999999999972 y final -8.5266192000000007312 8.5266192000000007312 z final -5.4160104000000002245 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3842389999999999972 7.3842389999999999972 y final -8.5266192000000007312 8.5266192000000007312 z final -5.4160104000000002245 5.4160104000000002245 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3842389999999999972 7.3842389999999999972 y final -8.5266192000000007312 8.5266192000000007312 z final -5.4160104000000002245 5.4160104000000002245 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3842389999999999972 7.3842389999999999972 y final -8.5266192000000007312 8.5266192000000007312 z final -5.4160104000000002245 5.4160104000000002245 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3842389999999999972 7.3842389999999999972 y final -8.5266192000000007312 8.5266192000000007312 z final -5.4160104000000002245 5.4160104000000002245 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.384239 -8.5244918 -5.4146591) to (7.384239 8.5244918 5.4146591) with tilt (0 0 0) triclinic box = (-7.384239 -8.5266192 -5.4146591) to (7.384239 8.5266192 5.4146591) with tilt (0 0 0) triclinic box = (-7.384239 -8.5266192 -5.4160104) to (7.384239 8.5266192 5.4160104) with tilt (0 0 0) triclinic box = (-7.384239 -8.5266192 -5.4160104) to (7.384239 8.5266192 5.4160104) with tilt (0 0 0) triclinic box = (-7.384239 -8.5266192 -5.4160104) to (7.384239 8.5266192 5.4160104) with tilt (0 0 0) triclinic box = (-7.384239 -8.5266192 -5.4160104) to (7.384239 8.5266192 5.4160104) 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) = 0.29135976 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022670765 estimated relative force accuracy = 6.8272336e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.36748064 -3.8285203 -12998.213 -12733.749 -25777.777 174.18374 134.72128 -20.481439 -88.287775 -12828.239 -12567.233 -25440.688 171.90599 132.95956 -20.213609 Loop time of 8.21e-07 on 1 procs for 0 steps with 216 atoms 365.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.21e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97200 ave 97200 max 97200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97200 Ave neighs/atom = 450 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3860813750000007261 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3860813750000007261 7.3860813750000007261 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3860813750000007261 7.3860813750000007261 y final -8.5287466000000016209 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3860813750000007261 7.3860813750000007261 y final -8.5287466000000016209 8.5287466000000016209 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3860813750000007261 7.3860813750000007261 y final -8.5287466000000016209 8.5287466000000016209 z final -5.4173616999999998356 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3860813750000007261 7.3860813750000007261 y final -8.5287466000000016209 8.5287466000000016209 z final -5.4173616999999998356 5.4173616999999998356 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3860813750000007261 7.3860813750000007261 y final -8.5287466000000016209 8.5287466000000016209 z final -5.4173616999999998356 5.4173616999999998356 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3860813750000007261 7.3860813750000007261 y final -8.5287466000000016209 8.5287466000000016209 z final -5.4173616999999998356 5.4173616999999998356 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3860813750000007261 7.3860813750000007261 y final -8.5287466000000016209 8.5287466000000016209 z final -5.4173616999999998356 5.4173616999999998356 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.3860814 -8.5266192 -5.4160104) to (7.3860814 8.5266192 5.4160104) with tilt (0 0 0) triclinic box = (-7.3860814 -8.5287466 -5.4160104) to (7.3860814 8.5287466 5.4160104) with tilt (0 0 0) triclinic box = (-7.3860814 -8.5287466 -5.4173617) to (7.3860814 8.5287466 5.4173617) with tilt (0 0 0) triclinic box = (-7.3860814 -8.5287466 -5.4173617) to (7.3860814 8.5287466 5.4173617) with tilt (0 0 0) triclinic box = (-7.3860814 -8.5287466 -5.4173617) to (7.3860814 8.5287466 5.4173617) with tilt (0 0 0) triclinic box = (-7.3860814 -8.5287466 -5.4173617) to (7.3860814 8.5287466 5.4173617) 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) = 0.29134727 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0002268631 estimated relative force accuracy = 6.8319148e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.37170151 -3.8284137 -13816.571 -13551.891 -26610.414 173.84446 134.67297 -20.43699 -88.285318 -13635.895 -13374.677 -26262.437 171.57114 132.91188 -20.169741 Loop time of 1.102e-06 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97056 ave 97056 max 97056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97056 Ave neighs/atom = 449.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3879237499999996786 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3879237499999996786 7.3879237499999996786 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3879237499999996786 7.3879237499999996786 y final -8.5308740000000007342 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3879237499999996786 7.3879237499999996786 y final -8.5308740000000007342 8.5308740000000007342 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3879237499999996786 7.3879237499999996786 y final -8.5308740000000007342 8.5308740000000007342 z final -5.4187129999999994467 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3879237499999996786 7.3879237499999996786 y final -8.5308740000000007342 8.5308740000000007342 z final -5.4187129999999994467 5.4187129999999994467 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3879237499999996786 7.3879237499999996786 y final -8.5308740000000007342 8.5308740000000007342 z final -5.4187129999999994467 5.4187129999999994467 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3879237499999996786 7.3879237499999996786 y final -8.5308740000000007342 8.5308740000000007342 z final -5.4187129999999994467 5.4187129999999994467 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3879237499999996786 7.3879237499999996786 y final -8.5308740000000007342 8.5308740000000007342 z final -5.4187129999999994467 5.4187129999999994467 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.3879237 -8.5287466 -5.4173617) to (7.3879237 8.5287466 5.4173617) with tilt (0 0 0) triclinic box = (-7.3879237 -8.530874 -5.4173617) to (7.3879237 8.530874 5.4173617) with tilt (0 0 0) triclinic box = (-7.3879237 -8.530874 -5.418713) to (7.3879237 8.530874 5.418713) with tilt (0 0 0) triclinic box = (-7.3879237 -8.530874 -5.418713) to (7.3879237 8.530874 5.418713) with tilt (0 0 0) triclinic box = (-7.3879237 -8.530874 -5.418713) to (7.3879237 8.530874 5.418713) with tilt (0 0 0) triclinic box = (-7.3879237 -8.530874 -5.418713) to (7.3879237 8.530874 5.418713) 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) = 0.29133477 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022701863 estimated relative force accuracy = 6.8365986e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.37591974 -3.8283049 -14635.304 -14370.754 -27442.297 173.77105 134.62047 -20.43323 -88.282808 -14443.922 -14182.832 -27083.441 171.49869 132.86007 -20.16603 Loop time of 7.62e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 96912 ave 96912 max 96912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96912 Ave neighs/atom = 448.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3897661250000004074 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3897661250000004074 7.3897661250000004074 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3897661250000004074 7.3897661250000004074 y final -8.5330014000000016239 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3897661250000004074 7.3897661250000004074 y final -8.5330014000000016239 8.5330014000000016239 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3897661250000004074 7.3897661250000004074 y final -8.5330014000000016239 8.5330014000000016239 z final -5.4200642999999999461 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3897661250000004074 7.3897661250000004074 y final -8.5330014000000016239 8.5330014000000016239 z final -5.4200642999999999461 5.4200642999999999461 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3897661250000004074 7.3897661250000004074 y final -8.5330014000000016239 8.5330014000000016239 z final -5.4200642999999999461 5.4200642999999999461 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3897661250000004074 7.3897661250000004074 y final -8.5330014000000016239 8.5330014000000016239 z final -5.4200642999999999461 5.4200642999999999461 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3897661250000004074 7.3897661250000004074 y final -8.5330014000000016239 8.5330014000000016239 z final -5.4200642999999999461 5.4200642999999999461 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.3897661 -8.530874 -5.418713) to (7.3897661 8.530874 5.418713) with tilt (0 0 0) triclinic box = (-7.3897661 -8.5330014 -5.418713) to (7.3897661 8.5330014 5.418713) with tilt (0 0 0) triclinic box = (-7.3897661 -8.5330014 -5.4200643) to (7.3897661 8.5330014 5.4200643) with tilt (0 0 0) triclinic box = (-7.3897661 -8.5330014 -5.4200643) to (7.3897661 8.5330014 5.4200643) with tilt (0 0 0) triclinic box = (-7.3897661 -8.5330014 -5.4200643) to (7.3897661 8.5330014 5.4200643) with tilt (0 0 0) triclinic box = (-7.3897661 -8.5330014 -5.4200643) to (7.3897661 8.5330014 5.4200643) 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) = 0.29132228 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022717425 estimated relative force accuracy = 6.8412851e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.38013763 -3.8281866 -15453.015 -15188.569 -28269.183 173.70232 134.56049 -20.414372 -88.280081 -15250.94 -14989.952 -27899.514 171.43086 132.80088 -20.147419 Loop time of 7.51e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 96912 ave 96912 max 96912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96912 Ave neighs/atom = 448.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3916084999999993599 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3916084999999993599 7.3916084999999993599 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3916084999999993599 7.3916084999999993599 y final -8.5351287999999989609 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3916084999999993599 7.3916084999999993599 y final -8.5351287999999989609 8.5351287999999989609 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3916084999999993599 7.3916084999999993599 y final -8.5351287999999989609 8.5351287999999989609 z final -5.4214155999999995572 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3916084999999993599 7.3916084999999993599 y final -8.5351287999999989609 8.5351287999999989609 z final -5.4214155999999995572 5.4214155999999995572 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3916084999999993599 7.3916084999999993599 y final -8.5351287999999989609 8.5351287999999989609 z final -5.4214155999999995572 5.4214155999999995572 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3916084999999993599 7.3916084999999993599 y final -8.5351287999999989609 8.5351287999999989609 z final -5.4214155999999995572 5.4214155999999995572 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3916084999999993599 7.3916084999999993599 y final -8.5351287999999989609 8.5351287999999989609 z final -5.4214155999999995572 5.4214155999999995572 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.3916085 -8.5330014 -5.4200643) to (7.3916085 8.5330014 5.4200643) with tilt (0 0 0) triclinic box = (-7.3916085 -8.5351288 -5.4200643) to (7.3916085 8.5351288 5.4200643) with tilt (0 0 0) triclinic box = (-7.3916085 -8.5351288 -5.4214156) to (7.3916085 8.5351288 5.4214156) with tilt (0 0 0) triclinic box = (-7.3916085 -8.5351288 -5.4214156) to (7.3916085 8.5351288 5.4214156) with tilt (0 0 0) triclinic box = (-7.3916085 -8.5351288 -5.4214156) to (7.3916085 8.5351288 5.4214156) with tilt (0 0 0) triclinic box = (-7.3916085 -8.5351288 -5.4214156) to (7.3916085 8.5351288 5.4214156) 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) = 0.29130979 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022732996 estimated relative force accuracy = 6.8459743e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.38435597 -3.8280685 -16270.241 -16005.864 -29099.285 173.62252 134.49103 -20.393167 -88.277357 -16057.48 -15796.559 -28718.761 171.3521 132.73233 -20.126491 Loop time of 7.31e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 96912 ave 96912 max 96912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96912 Ave neighs/atom = 448.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3934508750000000887 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3934508750000000887 7.3934508750000000887 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3934508750000000887 7.3934508750000000887 y final -8.5372561999999998505 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3934508750000000887 7.3934508750000000887 y final -8.5372561999999998505 8.5372561999999998505 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3934508750000000887 7.3934508750000000887 y final -8.5372561999999998505 8.5372561999999998505 z final -5.4227669000000000565 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3934508750000000887 7.3934508750000000887 y final -8.5372561999999998505 8.5372561999999998505 z final -5.4227669000000000565 5.4227669000000000565 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3934508750000000887 7.3934508750000000887 y final -8.5372561999999998505 8.5372561999999998505 z final -5.4227669000000000565 5.4227669000000000565 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3934508750000000887 7.3934508750000000887 y final -8.5372561999999998505 8.5372561999999998505 z final -5.4227669000000000565 5.4227669000000000565 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3934508750000000887 7.3934508750000000887 y final -8.5372561999999998505 8.5372561999999998505 z final -5.4227669000000000565 5.4227669000000000565 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.3934509 -8.5351288 -5.4214156) to (7.3934509 8.5351288 5.4214156) with tilt (0 0 0) triclinic box = (-7.3934509 -8.5372562 -5.4214156) to (7.3934509 8.5372562 5.4214156) with tilt (0 0 0) triclinic box = (-7.3934509 -8.5372562 -5.4227669) to (7.3934509 8.5372562 5.4227669) with tilt (0 0 0) triclinic box = (-7.3934509 -8.5372562 -5.4227669) to (7.3934509 8.5372562 5.4227669) with tilt (0 0 0) triclinic box = (-7.3934509 -8.5372562 -5.4227669) to (7.3934509 8.5372562 5.4227669) with tilt (0 0 0) triclinic box = (-7.3934509 -8.5372562 -5.4227669) to (7.3934509 8.5372562 5.4227669) 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) = 0.28970935 grid = 20 24 15 stencil order = 5 estimated absolute RMS force accuracy = 0.00026040044 estimated relative force accuracy = 7.8418818e-07 using double precision KISS FFT 3d grid and FFT values/proc = 18414 7200 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.7 | 14.7 | 14.7 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.38857448 -3.8279447 -17086.25 -16821.991 -29927.998 173.54989 134.44485 -20.377841 -88.274503 -16862.818 -16602.015 -29536.637 171.28042 132.68675 -20.111365 Loop time of 7.12e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 96696 ave 96696 max 96696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96696 Ave neighs/atom = 447.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3952932500000008176 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3952932500000008176 7.3952932500000008176 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3952932500000008176 7.3952932500000008176 y final -8.5393836000000007402 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3952932500000008176 7.3952932500000008176 y final -8.5393836000000007402 8.5393836000000007402 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3952932500000008176 7.3952932500000008176 y final -8.5393836000000007402 8.5393836000000007402 z final -5.4241181999999996677 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3952932500000008176 7.3952932500000008176 y final -8.5393836000000007402 8.5393836000000007402 z final -5.4241181999999996677 5.4241181999999996677 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3952932500000008176 7.3952932500000008176 y final -8.5393836000000007402 8.5393836000000007402 z final -5.4241181999999996677 5.4241181999999996677 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3952932500000008176 7.3952932500000008176 y final -8.5393836000000007402 8.5393836000000007402 z final -5.4241181999999996677 5.4241181999999996677 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3952932500000008176 7.3952932500000008176 y final -8.5393836000000007402 8.5393836000000007402 z final -5.4241181999999996677 5.4241181999999996677 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.3952933 -8.5372562 -5.4227669) to (7.3952933 8.5372562 5.4227669) with tilt (0 0 0) triclinic box = (-7.3952933 -8.5393836 -5.4227669) to (7.3952933 8.5393836 5.4227669) with tilt (0 0 0) triclinic box = (-7.3952933 -8.5393836 -5.4241182) to (7.3952933 8.5393836 5.4241182) with tilt (0 0 0) triclinic box = (-7.3952933 -8.5393836 -5.4241182) to (7.3952933 8.5393836 5.4241182) with tilt (0 0 0) triclinic box = (-7.3952933 -8.5393836 -5.4241182) to (7.3952933 8.5393836 5.4241182) with tilt (0 0 0) triclinic box = (-7.3952933 -8.5393836 -5.4241182) to (7.3952933 8.5393836 5.4241182) 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) = 0.29128481 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022764165 estimated relative force accuracy = 6.8553608e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.39279325 -3.8278169 -17901.83 -17637.68 -30756.921 173.47952 134.38595 -20.365805 -88.271555 -17667.732 -17407.037 -30354.721 171.21098 132.62862 -20.099487 Loop time of 8.11e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 96552 ave 96552 max 96552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96552 Ave neighs/atom = 447 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3971356249999997701 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3971356249999997701 7.3971356249999997701 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3971356249999997701 7.3971356249999997701 y final -8.5415109999999998536 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3971356249999997701 7.3971356249999997701 y final -8.5415109999999998536 8.5415109999999998536 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3971356249999997701 7.3971356249999997701 y final -8.5415109999999998536 8.5415109999999998536 z final -5.4254694999999992788 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3971356249999997701 7.3971356249999997701 y final -8.5415109999999998536 8.5415109999999998536 z final -5.4254694999999992788 5.4254694999999992788 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3971356249999997701 7.3971356249999997701 y final -8.5415109999999998536 8.5415109999999998536 z final -5.4254694999999992788 5.4254694999999992788 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3971356249999997701 7.3971356249999997701 y final -8.5415109999999998536 8.5415109999999998536 z final -5.4254694999999992788 5.4254694999999992788 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3971356249999997701 7.3971356249999997701 y final -8.5415109999999998536 8.5415109999999998536 z final -5.4254694999999992788 5.4254694999999992788 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.3971356 -8.5393836 -5.4241182) to (7.3971356 8.5393836 5.4241182) with tilt (0 0 0) triclinic box = (-7.3971356 -8.541511 -5.4241182) to (7.3971356 8.541511 5.4241182) with tilt (0 0 0) triclinic box = (-7.3971356 -8.541511 -5.4254695) to (7.3971356 8.541511 5.4254695) with tilt (0 0 0) triclinic box = (-7.3971356 -8.541511 -5.4254695) to (7.3971356 8.541511 5.4254695) with tilt (0 0 0) triclinic box = (-7.3971356 -8.541511 -5.4254695) to (7.3971356 8.541511 5.4254695) with tilt (0 0 0) triclinic box = (-7.3971356 -8.541511 -5.4254695) to (7.3971356 8.541511 5.4254695) 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) = 0.29127232 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022779763 estimated relative force accuracy = 6.860058e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.39701192 -3.8276835 -18716.386 -18452.327 -31584.467 173.40284 134.30961 -20.344934 -88.26848 -18471.637 -18211.031 -31171.445 171.13529 132.55328 -20.078888 Loop time of 7.72e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 96552 ave 96552 max 96552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96552 Ave neighs/atom = 447 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3989780000000004989 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3989780000000004989 7.3989780000000004989 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3989780000000004989 7.3989780000000004989 y final -8.5436384000000007433 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3989780000000004989 7.3989780000000004989 y final -8.5436384000000007433 8.5436384000000007433 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3989780000000004989 7.3989780000000004989 y final -8.5436384000000007433 8.5436384000000007433 z final -5.4268207999999997782 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3989780000000004989 7.3989780000000004989 y final -8.5436384000000007433 8.5436384000000007433 z final -5.4268207999999997782 5.4268207999999997782 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3989780000000004989 7.3989780000000004989 y final -8.5436384000000007433 8.5436384000000007433 z final -5.4268207999999997782 5.4268207999999997782 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3989780000000004989 7.3989780000000004989 y final -8.5436384000000007433 8.5436384000000007433 z final -5.4268207999999997782 5.4268207999999997782 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3989780000000004989 7.3989780000000004989 y final -8.5436384000000007433 8.5436384000000007433 z final -5.4268207999999997782 5.4268207999999997782 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.398978 -8.541511 -5.4254695) to (7.398978 8.541511 5.4254695) with tilt (0 0 0) triclinic box = (-7.398978 -8.5436384 -5.4254695) to (7.398978 8.5436384 5.4254695) with tilt (0 0 0) triclinic box = (-7.398978 -8.5436384 -5.4268208) to (7.398978 8.5436384 5.4268208) with tilt (0 0 0) triclinic box = (-7.398978 -8.5436384 -5.4268208) to (7.398978 8.5436384 5.4268208) with tilt (0 0 0) triclinic box = (-7.398978 -8.5436384 -5.4268208) to (7.398978 8.5436384 5.4268208) with tilt (0 0 0) triclinic box = (-7.398978 -8.5436384 -5.4268208) to (7.398978 8.5436384 5.4268208) 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) = 0.29125983 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0002279537 estimated relative force accuracy = 6.864758e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.4012311 -3.8275453 -19530.04 -19266.103 -32411.07 173.33144 134.25715 -20.333797 -88.265292 -19274.651 -19014.166 -31987.239 171.06483 132.5015 -20.067897 Loop time of 7.02e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 96456 ave 96456 max 96456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96456 Ave neighs/atom = 446.55556 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4008203750000012278 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4008203750000012278 7.4008203750000012278 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4008203750000012278 7.4008203750000012278 y final -8.545765800000001633 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4008203750000012278 7.4008203750000012278 y final -8.545765800000001633 8.545765800000001633 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4008203750000012278 7.4008203750000012278 y final -8.545765800000001633 8.545765800000001633 z final -5.4281721000000002775 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4008203750000012278 7.4008203750000012278 y final -8.545765800000001633 8.545765800000001633 z final -5.4281721000000002775 5.4281721000000002775 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4008203750000012278 7.4008203750000012278 y final -8.545765800000001633 8.545765800000001633 z final -5.4281721000000002775 5.4281721000000002775 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4008203750000012278 7.4008203750000012278 y final -8.545765800000001633 8.545765800000001633 z final -5.4281721000000002775 5.4281721000000002775 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4008203750000012278 7.4008203750000012278 y final -8.545765800000001633 8.545765800000001633 z final -5.4281721000000002775 5.4281721000000002775 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.4008204 -8.5436384 -5.4268208) to (7.4008204 8.5436384 5.4268208) with tilt (0 0 0) triclinic box = (-7.4008204 -8.5457658 -5.4268208) to (7.4008204 8.5457658 5.4268208) with tilt (0 0 0) triclinic box = (-7.4008204 -8.5457658 -5.4281721) to (7.4008204 8.5457658 5.4281721) with tilt (0 0 0) triclinic box = (-7.4008204 -8.5457658 -5.4281721) to (7.4008204 8.5457658 5.4281721) with tilt (0 0 0) triclinic box = (-7.4008204 -8.5457658 -5.4281721) to (7.4008204 8.5457658 5.4281721) with tilt (0 0 0) triclinic box = (-7.4008204 -8.5457658 -5.4281721) to (7.4008204 8.5457658 5.4281721) 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) = 0.28965816 grid = 20 24 15 stencil order = 5 estimated absolute RMS force accuracy = 0.00026112721 estimated relative force accuracy = 7.8637683e-07 using double precision KISS FFT 3d grid and FFT values/proc = 18414 7200 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.7 | 14.7 | 14.7 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.40545054 -3.8274022 -20342.855 -20078.985 -33236.387 173.25402 134.19907 -20.303406 -88.261991 -20076.837 -19816.418 -32801.764 170.98842 132.44419 -20.037904 Loop time of 7.91e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 96264 ave 96264 max 96264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96264 Ave neighs/atom = 445.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4026627500000001803 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4026627500000001803 7.4026627500000001803 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4026627500000001803 7.4026627500000001803 y final -8.5478932000000007463 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4026627500000001803 7.4026627500000001803 y final -8.5478932000000007463 8.5478932000000007463 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4026627500000001803 7.4026627500000001803 y final -8.5478932000000007463 8.5478932000000007463 z final -5.4295233999999998886 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4026627500000001803 7.4026627500000001803 y final -8.5478932000000007463 8.5478932000000007463 z final -5.4295233999999998886 5.4295233999999998886 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4026627500000001803 7.4026627500000001803 y final -8.5478932000000007463 8.5478932000000007463 z final -5.4295233999999998886 5.4295233999999998886 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4026627500000001803 7.4026627500000001803 y final -8.5478932000000007463 8.5478932000000007463 z final -5.4295233999999998886 5.4295233999999998886 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4026627500000001803 7.4026627500000001803 y final -8.5478932000000007463 8.5478932000000007463 z final -5.4295233999999998886 5.4295233999999998886 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.4026628 -8.5457658 -5.4281721) to (7.4026628 8.5457658 5.4281721) with tilt (0 0 0) triclinic box = (-7.4026628 -8.5478932 -5.4281721) to (7.4026628 8.5478932 5.4281721) with tilt (0 0 0) triclinic box = (-7.4026628 -8.5478932 -5.4295234) to (7.4026628 8.5478932 5.4295234) with tilt (0 0 0) triclinic box = (-7.4026628 -8.5478932 -5.4295234) to (7.4026628 8.5478932 5.4295234) with tilt (0 0 0) triclinic box = (-7.4026628 -8.5478932 -5.4295234) to (7.4026628 8.5478932 5.4295234) with tilt (0 0 0) triclinic box = (-7.4026628 -8.5478932 -5.4295234) to (7.4026628 8.5478932 5.4295234) 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) = 0.29123486 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0002282661 estimated relative force accuracy = 6.8741659e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.40967085 -3.8272517 -21154.071 -20890.541 -34061.598 173.15493 134.20774 -20.339282 -88.258521 -20877.445 -20617.361 -33616.183 170.89063 132.45274 -20.073311 Loop time of 7.32e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 96264 ave 96264 max 96264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96264 Ave neighs/atom = 445.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4045051250000009091 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4045051250000009091 7.4045051250000009091 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4045051250000009091 7.4045051250000009091 y final -8.550020600000001636 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4045051250000009091 7.4045051250000009091 y final -8.550020600000001636 8.550020600000001636 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4045051250000009091 7.4045051250000009091 y final -8.550020600000001636 8.550020600000001636 z final -5.4308747000000003879 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4045051250000009091 7.4045051250000009091 y final -8.550020600000001636 8.550020600000001636 z final -5.4308747000000003879 5.4308747000000003879 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4045051250000009091 7.4045051250000009091 y final -8.550020600000001636 8.550020600000001636 z final -5.4308747000000003879 5.4308747000000003879 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4045051250000009091 7.4045051250000009091 y final -8.550020600000001636 8.550020600000001636 z final -5.4308747000000003879 5.4308747000000003879 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4045051250000009091 7.4045051250000009091 y final -8.550020600000001636 8.550020600000001636 z final -5.4308747000000003879 5.4308747000000003879 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.4045051 -8.5478932 -5.4295234) to (7.4045051 8.5478932 5.4295234) with tilt (0 0 0) triclinic box = (-7.4045051 -8.5500206 -5.4295234) to (7.4045051 8.5500206 5.4295234) with tilt (0 0 0) triclinic box = (-7.4045051 -8.5500206 -5.4308747) to (7.4045051 8.5500206 5.4308747) with tilt (0 0 0) triclinic box = (-7.4045051 -8.5500206 -5.4308747) to (7.4045051 8.5500206 5.4308747) with tilt (0 0 0) triclinic box = (-7.4045051 -8.5500206 -5.4308747) to (7.4045051 8.5500206 5.4308747) with tilt (0 0 0) triclinic box = (-7.4045051 -8.5500206 -5.4308747) to (7.4045051 8.5500206 5.4308747) 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) = 0.29122237 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022842244 estimated relative force accuracy = 6.8788738e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.41389107 -3.8270951 -21963.709 -21700.082 -34885.615 173.10186 134.07673 -20.27952 -88.25491 -21676.495 -21416.316 -34429.425 170.83825 132.32345 -20.01433 Loop time of 7.71e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 96264 ave 96264 max 96264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96264 Ave neighs/atom = 445.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4063474999999998616 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4063474999999998616 7.4063474999999998616 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4063474999999998616 7.4063474999999998616 y final -8.552147999999998973 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4063474999999998616 7.4063474999999998616 y final -8.552147999999998973 8.552147999999998973 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4063474999999998616 7.4063474999999998616 y final -8.552147999999998973 8.552147999999998973 z final -5.4322259999999991109 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4063474999999998616 7.4063474999999998616 y final -8.552147999999998973 8.552147999999998973 z final -5.4322259999999991109 5.4322259999999991109 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4063474999999998616 7.4063474999999998616 y final -8.552147999999998973 8.552147999999998973 z final -5.4322259999999991109 5.4322259999999991109 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4063474999999998616 7.4063474999999998616 y final -8.552147999999998973 8.552147999999998973 z final -5.4322259999999991109 5.4322259999999991109 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4063474999999998616 7.4063474999999998616 y final -8.552147999999998973 8.552147999999998973 z final -5.4322259999999991109 5.4322259999999991109 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.4063475 -8.5500206 -5.4308747) to (7.4063475 8.5500206 5.4308747) with tilt (0 0 0) triclinic box = (-7.4063475 -8.552148 -5.4308747) to (7.4063475 8.552148 5.4308747) with tilt (0 0 0) triclinic box = (-7.4063475 -8.552148 -5.432226) to (7.4063475 8.552148 5.432226) with tilt (0 0 0) triclinic box = (-7.4063475 -8.552148 -5.432226) to (7.4063475 8.552148 5.432226) with tilt (0 0 0) triclinic box = (-7.4063475 -8.552148 -5.432226) to (7.4063475 8.552148 5.432226) with tilt (0 0 0) triclinic box = (-7.4063475 -8.552148 -5.432226) to (7.4063475 8.552148 5.432226) 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) = 0.29120989 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022857886 estimated relative force accuracy = 6.8835845e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.41811074 -3.8269377 -22774.127 -22510.58 -35708.9 173.02872 134.01317 -20.262962 -88.25128 -22476.315 -22216.215 -35241.944 170.76607 132.26071 -19.997989 Loop time of 8.01e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 96120 ave 96120 max 96120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96120 Ave neighs/atom = 445 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(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 323.86829973834710472 found at scale 0.99675000000000002487 at step number -13 change_box all x final $(v_argminscale*v_xlo_orig) $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.3455491250000006787 $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.3455491250000006787 7.3455491250000006787 y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.3455491250000006787 7.3455491250000006787 y final -8.4819438000000015876 $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.3455491250000006787 7.3455491250000006787 y final -8.4819438000000015876 8.4819438000000015876 z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.3455491250000006787 7.3455491250000006787 y final -8.4819438000000015876 8.4819438000000015876 z final -5.3876330999999995086 $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.3455491250000006787 7.3455491250000006787 y final -8.4819438000000015876 8.4819438000000015876 z final -5.3876330999999995086 5.3876330999999995086 xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.3455491250000006787 7.3455491250000006787 y final -8.4819438000000015876 8.4819438000000015876 z final -5.3876330999999995086 5.3876330999999995086 xy final 0 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.3455491250000006787 7.3455491250000006787 y final -8.4819438000000015876 8.4819438000000015876 z final -5.3876330999999995086 5.3876330999999995086 xy final 0 xz final 0 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.3455491250000006787 7.3455491250000006787 y final -8.4819438000000015876 8.4819438000000015876 z final -5.3876330999999995086 5.3876330999999995086 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.3455491 -8.552148 -5.432226) to (7.3455491 8.552148 5.432226) with tilt (0 0 0) triclinic box = (-7.3455491 -8.4819438 -5.432226) to (7.3455491 8.4819438 5.432226) with tilt (0 0 0) triclinic box = (-7.3455491 -8.4819438 -5.3876331) to (7.3455491 8.4819438 5.3876331) with tilt (0 0 0) triclinic box = (-7.3455491 -8.4819438 -5.3876331) to (7.3455491 8.4819438 5.3876331) with tilt (0 0 0) triclinic box = (-7.3455491 -8.4819438 -5.3876331) to (7.3455491 8.4819438 5.3876331) with tilt (0 0 0) triclinic box = (-7.3455491 -8.4819438 -5.3876331) to (7.3455491 8.4819438 5.3876331) 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) = 0.2916224 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022346387 estimated relative force accuracy = 6.729548e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Energy due to 6 extra global DOFs will be included in minimizer energies (src/min.cpp:225) WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 15.91 | 15.91 | 15.91 Mbytes Step v_fmax_eVperA v_E_eV v_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 -3.8295918 4407.7188 4674.6279 -8097.868 175.49997 136.00579 -20.817685 -88.312486 4350.0802 4613.499 -7991.9744 173.20501 134.22728 -20.545457 50 0 -3.829831 -0.47083215 -0.86425468 1.1826722 14.55845 -0.66957768 -0.021041836 -88.318002 -0.4646752 -0.85295306 1.1672067 14.368073 -0.66082179 -0.020766677 Loop time of 0.474491 on 1 procs for 50 steps with 216 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 = -88.3124861457531 -88.3180017740312 -88.3180017740312 Force two-norm initial, final = 399.65435 0.49114843 Force max component initial, final = 312.99516 0.48622564 Final line search alpha, max atom move = 6.3775798e-06 3.1009428e-06 Iterations, force evaluations = 50 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20742 | 0.20742 | 0.20742 | 0.0 | 43.71 Bond | 0.0083499 | 0.0083499 | 0.0083499 | 0.0 | 1.76 Kspace | 0.086824 | 0.086824 | 0.086824 | 0.0 | 18.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020456 | 0.0020456 | 0.0020456 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00010717 | 0.00010717 | 0.00010717 | 0.0 | 0.02 Other | | 0.1697 | | | 35.77 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98496 ave 98496 max 98496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98496 Ave neighs/atom = 456 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 unfix 2 min_style fire min_modify integrator verlet tmax 2.0 tmin 0.0 minimize 0.0 $(v_ftol*v__u_force) 10000 700000 minimize 0.0 0.2306054801206949556 10000 700000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29163029 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022326669 estimated relative force accuracy = 6.7236102e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 50 0.29940716 -3.829831 -0.47252129 -0.86594856 1.1812347 14.558453 -0.66957532 -0.021047793 -88.318002 -0.46634226 -0.85462478 1.165788 14.368076 -0.66081946 -0.020772556 167 0.00067673598 -3.831646 1192.706 1063.2731 -8870.98 -65.956632 -57.53409 -2.9765773 -88.359857 1177.1093 1049.369 -8754.9766 -65.094135 -56.781732 -2.9376534 Loop time of 0.442844 on 1 procs for 117 steps with 216 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -88.3180018069676 -88.3598572646471 -88.3598573317471 Force two-norm initial, final = 90.985273 0.22410306 Force max component initial, final = 6.9044931 0.015605903 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 117 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30352 | 0.30352 | 0.30352 | 0.0 | 68.54 Bond | 0.01082 | 0.01082 | 0.01082 | 0.0 | 2.44 Kspace | 0.12463 | 0.12463 | 0.12463 | 0.0 | 28.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0029355 | 0.0029355 | 0.0029355 | 0.0 | 0.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009434 | | | 0.21 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98640 ave 98640 max 98640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98640 Ave neighs/atom = 456.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "(${fmax_eVperA}<${ftol}) && ($(abs(v_pxx_bar))<${stol}) && ($(abs(v_pyy_bar))<${stol}) && ($(abs(v_pzz_bar))<${stol}) && ($(abs(v_pxy_bar))<${stol}) && ($(abs(v_pxz_bar))<${stol}) && ($(abs(v_pyz_bar))<${stol})" then "jump SELF break" next num jump SELF minloop print "===========================" =========================== print "Minimization iteration: ${num} " Minimization iteration: 2 print "===========================" =========================== # Perform an isotropic energy scan variable xlo_orig string $(xlo) variable xlo_orig string -7.3639847399413289608 variable xhi_orig string $(xhi) variable xhi_orig string 7.3639847399413289608 variable ylo_orig string $(ylo) variable ylo_orig string -8.5042748435452022449 variable yhi_orig string $(yhi) variable yhi_orig string 8.5042748435452022449 variable zlo_orig string $(zlo) variable zlo_orig string -5.3621171202193051997 variable zhi_orig string $(zhi) variable zhi_orig string 5.3621171202193051997 variable xy_orig string $(xy) variable xy_orig string 0.0023949186517750035465 variable xz_orig string $(xz) variable xz_orig string 0.0010347031290017059003 variable yz_orig string $(yz) variable yz_orig string -8.7611460610709565979e-05 variable minpress string 1e99 variable currscale equal 1+v_scalestep*(v_stepnum) variable stepnum loop -20 20 variable scalestep string 2.5e-4 label startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3271648162416225247 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3271648162416225247 7.3271648162416225247 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3271648162416225247 7.3271648162416225247 y final -8.4617534693274762958 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3271648162416225247 7.3271648162416225247 y final -8.4617534693274762958 8.4617534693274762958 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3271648162416225247 7.3271648162416225247 y final -8.4617534693274762958 8.4617534693274762958 z final -5.3353065346182084738 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3271648162416225247 7.3271648162416225247 y final -8.4617534693274762958 8.4617534693274762958 z final -5.3353065346182084738 5.3353065346182084738 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3271648162416225247 7.3271648162416225247 y final -8.4617534693274762958 8.4617534693274762958 z final -5.3353065346182084738 5.3353065346182084738 xy final 0.0023829440585161286957 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3271648162416225247 7.3271648162416225247 y final -8.4617534693274762958 8.4617534693274762958 z final -5.3353065346182084738 5.3353065346182084738 xy final 0.0023829440585161286957 xz final 0.0010295296133566974109 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3271648162416225247 7.3271648162416225247 y final -8.4617534693274762958 8.4617534693274762958 z final -5.3353065346182084738 5.3353065346182084738 xy final 0.0023829440585161286957 xz final 0.0010295296133566974109 yz final -8.7173403307656016658e-05 remap Changing box ... triclinic box = (-7.3271648 -8.5042748 -5.3621171) to (7.3271648 8.5042748 5.3621171) with tilt (0.0023949187 0.0010347031 -8.7611461e-05) triclinic box = (-7.3271648 -8.4617535 -5.3621171) to (7.3271648 8.4617535 5.3621171) with tilt (0.0023949187 0.0010347031 -8.7611461e-05) triclinic box = (-7.3271648 -8.4617535 -5.3353065) to (7.3271648 8.4617535 5.3353065) with tilt (0.0023949187 0.0010347031 -8.7611461e-05) triclinic box = (-7.3271648 -8.4617535 -5.3353065) to (7.3271648 8.4617535 5.3353065) with tilt (0.0023829441 0.0010347031 -8.7611461e-05) triclinic box = (-7.3271648 -8.4617535 -5.3353065) to (7.3271648 8.4617535 5.3353065) with tilt (0.0023829441 0.0010295296 -8.7611461e-05) triclinic box = (-7.3271648 -8.4617535 -5.3353065) to (7.3271648 8.4617535 5.3353065) with tilt (0.0023829441 0.0010295296 -8.7173403e-05) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29187999 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022022618 estimated relative force accuracy = 6.6320461e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.097705737 -3.830941 18113.526 17984.649 8288.0143 -65.852521 -57.191019 -2.9678986 -88.343599 17876.66 17749.469 8179.6341 -64.991385 -56.443147 -2.9290882 Loop time of 9.52e-07 on 1 procs for 0 steps with 216 atoms 210.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.52e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102120 ave 102120 max 102120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102120 Ave neighs/atom = 472.77778 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 14601.921038902130022 variable argminscale string $(v_currscale) variable argminscale string 0.99499999999999999556 variable argminstep string $(v_stepnum) variable argminstep string -20 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3290058124266073136 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3290058124266073136 7.3290058124266073136 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3290058124266073136 7.3290058124266073136 y final -8.4638795380383626821 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3290058124266073136 7.3290058124266073136 y final -8.4638795380383626821 8.4638795380383626821 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3290058124266073136 7.3290058124266073136 y final -8.4638795380383626821 8.4638795380383626821 z final -5.3366470638982637098 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3290058124266073136 7.3290058124266073136 y final -8.4638795380383626821 8.4638795380383626821 z final -5.3366470638982637098 5.3366470638982637098 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3290058124266073136 7.3290058124266073136 y final -8.4638795380383626821 8.4638795380383626821 z final -5.3366470638982637098 5.3366470638982637098 xy final 0.0023835427881790721347 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3290058124266073136 7.3290058124266073136 y final -8.4638795380383626821 8.4638795380383626821 z final -5.3366470638982637098 5.3366470638982637098 xy final 0.0023835427881790721347 xz final 0.0010297882891389478245 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3290058124266073136 7.3290058124266073136 y final -8.4638795380383626821 8.4638795380383626821 z final -5.3366470638982637098 5.3366470638982637098 xy final 0.0023835427881790721347 xz final 0.0010297882891389478245 yz final -8.7195306172808698868e-05 remap Changing box ... triclinic box = (-7.3290058 -8.4617535 -5.3353065) to (7.3290058 8.4617535 5.3353065) with tilt (0.0023829441 0.0010295296 -8.7173403e-05) triclinic box = (-7.3290058 -8.4638795 -5.3353065) to (7.3290058 8.4638795 5.3353065) with tilt (0.0023829441 0.0010295296 -8.7173403e-05) triclinic box = (-7.3290058 -8.4638795 -5.3366471) to (7.3290058 8.4638795 5.3366471) with tilt (0.0023829441 0.0010295296 -8.7173403e-05) triclinic box = (-7.3290058 -8.4638795 -5.3366471) to (7.3290058 8.4638795 5.3366471) with tilt (0.0023835428 0.0010295296 -8.7173403e-05) triclinic box = (-7.3290058 -8.4638795 -5.3366471) to (7.3290058 8.4638795 5.3366471) with tilt (0.0023835428 0.0010297883 -8.7173403e-05) triclinic box = (-7.3290058 -8.4638795 -5.3366471) to (7.3290058 8.4638795 5.3366471) with tilt (0.0023835428 0.0010297883 -8.7195306e-05) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2918675 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022037737 estimated relative force accuracy = 6.6365991e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.092815217 -3.8310232 17258.776 17129.935 7421.3079 -65.81179 -57.232379 -2.9516606 -88.345495 17033.087 16905.932 7324.2614 -64.951187 -56.483966 -2.9130626 Loop time of 8.41e-07 on 1 procs for 0 steps with 216 atoms 118.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101952 ave 101952 max 101952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101952 Ave neighs/atom = 472 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 13754.426871641835533 variable argminscale string $(v_currscale) variable argminscale string 0.99524999999999996803 variable argminstep string $(v_stepnum) variable argminstep string -19 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3308468086115929907 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3308468086115929907 7.3308468086115929907 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3308468086115929907 7.3308468086115929907 y final -8.4660056067492490683 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3308468086115929907 7.3308468086115929907 y final -8.4660056067492490683 8.4660056067492490683 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3308468086115929907 7.3308468086115929907 y final -8.4660056067492490683 8.4660056067492490683 z final -5.3379875931783189458 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3308468086115929907 7.3308468086115929907 y final -8.4660056067492490683 8.4660056067492490683 z final -5.3379875931783189458 5.3379875931783189458 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3308468086115929907 7.3308468086115929907 y final -8.4660056067492490683 8.4660056067492490683 z final -5.3379875931783189458 5.3379875931783189458 xy final 0.0023841415178420160073 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3308468086115929907 7.3308468086115929907 y final -8.4660056067492490683 8.4660056067492490683 z final -5.3379875931783189458 5.3379875931783189458 xy final 0.0023841415178420160073 xz final 0.0010300469649211982381 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3308468086115929907 7.3308468086115929907 y final -8.4660056067492490683 8.4660056067492490683 z final -5.3379875931783189458 5.3379875931783189458 xy final 0.0023841415178420160073 xz final 0.0010300469649211982381 yz final -8.7217209037961381077e-05 remap Changing box ... triclinic box = (-7.3308468 -8.4638795 -5.3366471) to (7.3308468 8.4638795 5.3366471) with tilt (0.0023835428 0.0010297883 -8.7195306e-05) triclinic box = (-7.3308468 -8.4660056 -5.3366471) to (7.3308468 8.4660056 5.3366471) with tilt (0.0023835428 0.0010297883 -8.7195306e-05) triclinic box = (-7.3308468 -8.4660056 -5.3379876) to (7.3308468 8.4660056 5.3379876) with tilt (0.0023835428 0.0010297883 -8.7195306e-05) triclinic box = (-7.3308468 -8.4660056 -5.3379876) to (7.3308468 8.4660056 5.3379876) with tilt (0.0023841415 0.0010297883 -8.7195306e-05) triclinic box = (-7.3308468 -8.4660056 -5.3379876) to (7.3308468 8.4660056 5.3379876) with tilt (0.0023841415 0.001030047 -8.7195306e-05) triclinic box = (-7.3308468 -8.4660056 -5.3379876) to (7.3308468 8.4660056 5.3379876) with tilt (0.0023841415 0.001030047 -8.7217209e-05) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.291855 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022052865 estimated relative force accuracy = 6.6411547e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.087925152 -3.8311005 16404.976 16276.078 6555.4433 -65.843103 -57.221897 -2.9711444 -88.347276 16190.453 16063.24 6469.7195 -64.982091 -56.473622 -2.9322916 Loop time of 8.62e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.62e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101952 ave 101952 max 101952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101952 Ave neighs/atom = 472 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 12907.804058934745626 variable argminscale string $(v_currscale) variable argminscale string 0.99550000000000005151 variable argminstep string $(v_stepnum) variable argminstep string -18 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3326878047965786678 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3326878047965786678 7.3326878047965786678 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3326878047965786678 7.3326878047965786678 y final -8.4681316754601354546 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3326878047965786678 7.3326878047965786678 y final -8.4681316754601354546 8.4681316754601354546 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3326878047965786678 7.3326878047965786678 y final -8.4681316754601354546 8.4681316754601354546 z final -5.3393281224583732936 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3326878047965786678 7.3326878047965786678 y final -8.4681316754601354546 8.4681316754601354546 z final -5.3393281224583732936 5.3393281224583732936 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3326878047965786678 7.3326878047965786678 y final -8.4681316754601354546 8.4681316754601354546 z final -5.3393281224583732936 5.3393281224583732936 xy final 0.00238474024750495988 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3326878047965786678 7.3326878047965786678 y final -8.4681316754601354546 8.4681316754601354546 z final -5.3393281224583732936 5.3393281224583732936 xy final 0.00238474024750495988 xz final 0.0010303056407034486518 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3326878047965786678 7.3326878047965786678 y final -8.4681316754601354546 8.4681316754601354546 z final -5.3393281224583732936 5.3393281224583732936 xy final 0.00238474024750495988 xz final 0.0010303056407034486518 yz final -8.7239111903114049734e-05 remap Changing box ... triclinic box = (-7.3326878 -8.4660056 -5.3379876) to (7.3326878 8.4660056 5.3379876) with tilt (0.0023841415 0.001030047 -8.7217209e-05) triclinic box = (-7.3326878 -8.4681317 -5.3379876) to (7.3326878 8.4681317 5.3379876) with tilt (0.0023841415 0.001030047 -8.7217209e-05) triclinic box = (-7.3326878 -8.4681317 -5.3393281) to (7.3326878 8.4681317 5.3393281) with tilt (0.0023841415 0.001030047 -8.7217209e-05) triclinic box = (-7.3326878 -8.4681317 -5.3393281) to (7.3326878 8.4681317 5.3393281) with tilt (0.0023847402 0.001030047 -8.7217209e-05) triclinic box = (-7.3326878 -8.4681317 -5.3393281) to (7.3326878 8.4681317 5.3393281) with tilt (0.0023847402 0.0010303056 -8.7217209e-05) triclinic box = (-7.3326878 -8.4681317 -5.3393281) to (7.3326878 8.4681317 5.3393281) with tilt (0.0023847402 0.0010303056 -8.7239112e-05) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29184251 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022068001 estimated relative force accuracy = 6.645713e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.083035016 -3.831174 15551.887 15422.913 5690.4569 -65.875806 -57.270356 -2.9593069 -88.348972 15348.519 15221.232 5616.0444 -65.014366 -56.521446 -2.9206088 Loop time of 7.71e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101952 ave 101952 max 101952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101952 Ave neighs/atom = 472 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 12061.931696813526287 variable argminscale string $(v_currscale) variable argminscale string 0.99575000000000002398 variable argminstep string $(v_stepnum) variable argminstep string -17 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3345288009815634567 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3345288009815634567 7.3345288009815634567 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3345288009815634567 7.3345288009815634567 y final -8.4702577441710218409 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3345288009815634567 7.3345288009815634567 y final -8.4702577441710218409 8.4702577441710218409 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3345288009815634567 7.3345288009815634567 y final -8.4702577441710218409 8.4702577441710218409 z final -5.3406686517384276414 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3345288009815634567 7.3345288009815634567 y final -8.4702577441710218409 8.4702577441710218409 z final -5.3406686517384276414 5.3406686517384276414 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3345288009815634567 7.3345288009815634567 y final -8.4702577441710218409 8.4702577441710218409 z final -5.3406686517384276414 5.3406686517384276414 xy final 0.0023853389771679033189 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3345288009815634567 7.3345288009815634567 y final -8.4702577441710218409 8.4702577441710218409 z final -5.3406686517384276414 5.3406686517384276414 xy final 0.0023853389771679033189 xz final 0.0010305643164856990654 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3345288009815634567 7.3345288009815634567 y final -8.4702577441710218409 8.4702577441710218409 z final -5.3406686517384276414 5.3406686517384276414 xy final 0.0023853389771679033189 xz final 0.0010305643164856990654 yz final -8.7261014768266731943e-05 remap Changing box ... triclinic box = (-7.3345288 -8.4681317 -5.3393281) to (7.3345288 8.4681317 5.3393281) with tilt (0.0023847402 0.0010303056 -8.7239112e-05) triclinic box = (-7.3345288 -8.4702577 -5.3393281) to (7.3345288 8.4702577 5.3393281) with tilt (0.0023847402 0.0010303056 -8.7239112e-05) triclinic box = (-7.3345288 -8.4702577 -5.3406687) to (7.3345288 8.4702577 5.3406687) with tilt (0.0023847402 0.0010303056 -8.7239112e-05) triclinic box = (-7.3345288 -8.4702577 -5.3406687) to (7.3345288 8.4702577 5.3406687) with tilt (0.002385339 0.0010303056 -8.7239112e-05) triclinic box = (-7.3345288 -8.4702577 -5.3406687) to (7.3345288 8.4702577 5.3406687) with tilt (0.002385339 0.0010305643 -8.7239112e-05) triclinic box = (-7.3345288 -8.4702577 -5.3406687) to (7.3345288 8.4702577 5.3406687) with tilt (0.002385339 0.0010305643 -8.7261015e-05) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29183002 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022083146 estimated relative force accuracy = 6.6502739e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.078143824 -3.8312413 14699.925 14571.155 4826.645 -65.558656 -57.074003 -2.7033196 -88.350524 14507.698 14380.612 4763.5283 -64.701363 -56.327661 -2.667969 Loop time of 8.72e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101952 ave 101952 max 101952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101952 Ave neighs/atom = 472 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11217.279552716885519 variable argminscale string $(v_currscale) variable argminscale string 0.99599999999999999645 variable argminstep string $(v_stepnum) variable argminstep string -16 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3363697971665491337 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3363697971665491337 7.3363697971665491337 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3363697971665491337 7.3363697971665491337 y final -8.4723838128819082272 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3363697971665491337 7.3363697971665491337 y final -8.4723838128819082272 8.4723838128819082272 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3363697971665491337 7.3363697971665491337 y final -8.4723838128819082272 8.4723838128819082272 z final -5.3420091810184828773 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3363697971665491337 7.3363697971665491337 y final -8.4723838128819082272 8.4723838128819082272 z final -5.3420091810184828773 5.3420091810184828773 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3363697971665491337 7.3363697971665491337 y final -8.4723838128819082272 8.4723838128819082272 z final -5.3420091810184828773 5.3420091810184828773 xy final 0.0023859377068308471916 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3363697971665491337 7.3363697971665491337 y final -8.4723838128819082272 8.4723838128819082272 z final -5.3420091810184828773 5.3420091810184828773 xy final 0.0023859377068308471916 xz final 0.001030822992267949479 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3363697971665491337 7.3363697971665491337 y final -8.4723838128819082272 8.4723838128819082272 z final -5.3420091810184828773 5.3420091810184828773 xy final 0.0023859377068308471916 xz final 0.001030822992267949479 yz final -8.72829176334194006e-05 remap Changing box ... triclinic box = (-7.3363698 -8.4702577 -5.3406687) to (7.3363698 8.4702577 5.3406687) with tilt (0.002385339 0.0010305643 -8.7261015e-05) triclinic box = (-7.3363698 -8.4723838 -5.3406687) to (7.3363698 8.4723838 5.3406687) with tilt (0.002385339 0.0010305643 -8.7261015e-05) triclinic box = (-7.3363698 -8.4723838 -5.3420092) to (7.3363698 8.4723838 5.3420092) with tilt (0.002385339 0.0010305643 -8.7261015e-05) triclinic box = (-7.3363698 -8.4723838 -5.3420092) to (7.3363698 8.4723838 5.3420092) with tilt (0.0023859377 0.0010305643 -8.7261015e-05) triclinic box = (-7.3363698 -8.4723838 -5.3420092) to (7.3363698 8.4723838 5.3420092) with tilt (0.0023859377 0.001030823 -8.7261015e-05) triclinic box = (-7.3363698 -8.4723838 -5.3420092) to (7.3363698 8.4723838 5.3420092) with tilt (0.0023859377 0.001030823 -8.7282918e-05) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29181753 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.000220983 estimated relative force accuracy = 6.6548375e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.073251084 -3.8313001 13850.296 13721.3 3964.575 -65.864588 -57.291468 -2.9688327 -88.35188 13669.179 13541.87 3912.7314 -65.003295 -56.542283 -2.93001 Loop time of 8.62e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 100440 ave 100440 max 100440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100440 Ave neighs/atom = 465 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10374.593530844800625 variable argminscale string $(v_currscale) variable argminscale string 0.99624999999999996891 variable argminstep string $(v_stepnum) variable argminstep string -15 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3382107933515348108 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3382107933515348108 7.3382107933515348108 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3382107933515348108 7.3382107933515348108 y final -8.4745098815927946134 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3382107933515348108 7.3382107933515348108 y final -8.4745098815927946134 8.4745098815927946134 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3382107933515348108 7.3382107933515348108 y final -8.4745098815927946134 8.4745098815927946134 z final -5.3433497102985381133 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3382107933515348108 7.3382107933515348108 y final -8.4745098815927946134 8.4745098815927946134 z final -5.3433497102985381133 5.3433497102985381133 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3382107933515348108 7.3382107933515348108 y final -8.4745098815927946134 8.4745098815927946134 z final -5.3433497102985381133 5.3433497102985381133 xy final 0.0023865364364937910642 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3382107933515348108 7.3382107933515348108 y final -8.4745098815927946134 8.4745098815927946134 z final -5.3433497102985381133 5.3433497102985381133 xy final 0.0023865364364937910642 xz final 0.0010310816680501998927 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3382107933515348108 7.3382107933515348108 y final -8.4745098815927946134 8.4745098815927946134 z final -5.3433497102985381133 5.3433497102985381133 xy final 0.0023865364364937910642 xz final 0.0010310816680501998927 yz final -8.730482049857208281e-05 remap Changing box ... triclinic box = (-7.3382108 -8.4723838 -5.3420092) to (7.3382108 8.4723838 5.3420092) with tilt (0.0023859377 0.001030823 -8.7282918e-05) triclinic box = (-7.3382108 -8.4745099 -5.3420092) to (7.3382108 8.4745099 5.3420092) with tilt (0.0023859377 0.001030823 -8.7282918e-05) triclinic box = (-7.3382108 -8.4745099 -5.3433497) to (7.3382108 8.4745099 5.3433497) with tilt (0.0023859377 0.001030823 -8.7282918e-05) triclinic box = (-7.3382108 -8.4745099 -5.3433497) to (7.3382108 8.4745099 5.3433497) with tilt (0.0023865364 0.001030823 -8.7282918e-05) triclinic box = (-7.3382108 -8.4745099 -5.3433497) to (7.3382108 8.4745099 5.3433497) with tilt (0.0023865364 0.0010310817 -8.7282918e-05) triclinic box = (-7.3382108 -8.4745099 -5.3433497) to (7.3382108 8.4745099 5.3433497) with tilt (0.0023865364 0.0010310817 -8.730482e-05) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29180504 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022113463 estimated relative force accuracy = 6.6594038e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.068359753 -3.8313591 12999.909 12870.889 3102.3402 -65.863457 -57.308019 -2.9685456 -88.35324 12829.912 12702.58 3061.7717 -65.002178 -56.558618 -2.9297267 Loop time of 9.82e-07 on 1 procs for 0 steps with 216 atoms 305.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.82e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99360 ave 99360 max 99360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99360 Ave neighs/atom = 460 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9531.4213368820783217 variable argminscale string $(v_currscale) variable argminscale string 0.9965000000000000524 variable argminstep string $(v_stepnum) variable argminstep string -14 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3400517895365195997 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3400517895365195997 7.3400517895365195997 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3400517895365195997 7.3400517895365195997 y final -8.4766359503036809997 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3400517895365195997 7.3400517895365195997 y final -8.4766359503036809997 8.4766359503036809997 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3400517895365195997 7.3400517895365195997 y final -8.4766359503036809997 8.4766359503036809997 z final -5.3446902395785924611 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3400517895365195997 7.3400517895365195997 y final -8.4766359503036809997 8.4766359503036809997 z final -5.3446902395785924611 5.3446902395785924611 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3400517895365195997 7.3400517895365195997 y final -8.4766359503036809997 8.4766359503036809997 z final -5.3446902395785924611 5.3446902395785924611 xy final 0.0023871351661567349368 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3400517895365195997 7.3400517895365195997 y final -8.4766359503036809997 8.4766359503036809997 z final -5.3446902395785924611 5.3446902395785924611 xy final 0.0023871351661567349368 xz final 0.0010313403438324503063 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3400517895365195997 7.3400517895365195997 y final -8.4766359503036809997 8.4766359503036809997 z final -5.3446902395785924611 5.3446902395785924611 xy final 0.0023871351661567349368 xz final 0.0010313403438324503063 yz final -8.7326723363724765019e-05 remap Changing box ... triclinic box = (-7.3400518 -8.4745099 -5.3433497) to (7.3400518 8.4745099 5.3433497) with tilt (0.0023865364 0.0010310817 -8.730482e-05) triclinic box = (-7.3400518 -8.476636 -5.3433497) to (7.3400518 8.476636 5.3433497) with tilt (0.0023865364 0.0010310817 -8.730482e-05) triclinic box = (-7.3400518 -8.476636 -5.3446902) to (7.3400518 8.476636 5.3446902) with tilt (0.0023865364 0.0010310817 -8.730482e-05) triclinic box = (-7.3400518 -8.476636 -5.3446902) to (7.3400518 8.476636 5.3446902) with tilt (0.0023871352 0.0010310817 -8.730482e-05) triclinic box = (-7.3400518 -8.476636 -5.3446902) to (7.3400518 8.476636 5.3446902) with tilt (0.0023871352 0.0010313403 -8.730482e-05) triclinic box = (-7.3400518 -8.476636 -5.3446902) to (7.3400518 8.476636 5.3446902) with tilt (0.0023871352 0.0010313403 -8.7326723e-05) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29179255 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022128635 estimated relative force accuracy = 6.6639727e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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) 167 0.063467726 -3.8314119 12150.535 12021.493 2241.1358 -65.876726 -57.309073 -2.9667813 -88.354457 11991.645 11864.291 2211.8291 -65.015274 -56.559658 -2.9279854 Loop time of 8.62e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99360 ave 99360 max 99360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99360 Ave neighs/atom = 460 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8689.2552961965830036 variable argminscale string $(v_currscale) variable argminscale string 0.99675000000000002487 variable argminstep string $(v_stepnum) variable argminstep string -13 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3418927857215052768 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3418927857215052768 7.3418927857215052768 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3418927857215052768 7.3418927857215052768 y final -8.478762019014567386 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3418927857215052768 7.3418927857215052768 y final -8.478762019014567386 8.478762019014567386 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3418927857215052768 7.3418927857215052768 y final -8.478762019014567386 8.478762019014567386 z final -5.3460307688586476971 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3418927857215052768 7.3418927857215052768 y final -8.478762019014567386 8.478762019014567386 z final -5.3460307688586476971 5.3460307688586476971 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3418927857215052768 7.3418927857215052768 y final -8.478762019014567386 8.478762019014567386 z final -5.3460307688586476971 5.3460307688586476971 xy final 0.0023877338958196783758 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3418927857215052768 7.3418927857215052768 y final -8.478762019014567386 8.478762019014567386 z final -5.3460307688586476971 5.3460307688586476971 xy final 0.0023877338958196783758 xz final 0.0010315990196147007199 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3418927857215052768 7.3418927857215052768 y final -8.478762019014567386 8.478762019014567386 z final -5.3460307688586476971 5.3460307688586476971 xy final 0.0023877338958196783758 xz final 0.0010315990196147007199 yz final -8.7348626228877433676e-05 remap Changing box ... triclinic box = (-7.3418928 -8.476636 -5.3446902) to (7.3418928 8.476636 5.3446902) with tilt (0.0023871352 0.0010313403 -8.7326723e-05) triclinic box = (-7.3418928 -8.478762 -5.3446902) to (7.3418928 8.478762 5.3446902) with tilt (0.0023871352 0.0010313403 -8.7326723e-05) triclinic box = (-7.3418928 -8.478762 -5.3460308) to (7.3418928 8.478762 5.3460308) with tilt (0.0023871352 0.0010313403 -8.7326723e-05) triclinic box = (-7.3418928 -8.478762 -5.3460308) to (7.3418928 8.478762 5.3460308) with tilt (0.0023877339 0.0010313403 -8.7326723e-05) triclinic box = (-7.3418928 -8.478762 -5.3460308) to (7.3418928 8.478762 5.3460308) with tilt (0.0023877339 0.001031599 -8.7326723e-05) triclinic box = (-7.3418928 -8.478762 -5.3460308) to (7.3418928 8.478762 5.3460308) with tilt (0.0023877339 0.001031599 -8.7348626e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29178006 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022143815 estimated relative force accuracy = 6.6685442e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.058575775 -3.8314607 11301.982 11172.902 1380.8399 -65.877056 -57.338117 -2.9684065 -88.355582 11154.189 11026.797 1362.783 -65.015599 -56.588321 -2.9295894 Loop time of 8.92e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99360 ave 99360 max 99360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99360 Ave neighs/atom = 460 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7847.9229982587776249 variable argminscale string $(v_currscale) variable argminscale string 0.99699999999999999734 variable argminstep string $(v_stepnum) variable argminstep string -12 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3437337819064900657 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3437337819064900657 7.3437337819064900657 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3437337819064900657 7.3437337819064900657 y final -8.4808880877254519959 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3437337819064900657 7.3437337819064900657 y final -8.4808880877254519959 8.4808880877254519959 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3437337819064900657 7.3437337819064900657 y final -8.4808880877254519959 8.4808880877254519959 z final -5.3473712981387020449 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3437337819064900657 7.3437337819064900657 y final -8.4808880877254519959 8.4808880877254519959 z final -5.3473712981387020449 5.3473712981387020449 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3437337819064900657 7.3437337819064900657 y final -8.4808880877254519959 8.4808880877254519959 z final -5.3473712981387020449 5.3473712981387020449 xy final 0.0023883326254826222484 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3437337819064900657 7.3437337819064900657 y final -8.4808880877254519959 8.4808880877254519959 z final -5.3473712981387020449 5.3473712981387020449 xy final 0.0023883326254826222484 xz final 0.0010318576953969511335 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3437337819064900657 7.3437337819064900657 y final -8.4808880877254519959 8.4808880877254519959 z final -5.3473712981387020449 5.3473712981387020449 xy final 0.0023883326254826222484 xz final 0.0010318576953969511335 yz final -8.7370529094030115885e-05 remap Changing box ... triclinic box = (-7.3437338 -8.478762 -5.3460308) to (7.3437338 8.478762 5.3460308) with tilt (0.0023877339 0.001031599 -8.7348626e-05) triclinic box = (-7.3437338 -8.4808881 -5.3460308) to (7.3437338 8.4808881 5.3460308) with tilt (0.0023877339 0.001031599 -8.7348626e-05) triclinic box = (-7.3437338 -8.4808881 -5.3473713) to (7.3437338 8.4808881 5.3473713) with tilt (0.0023877339 0.001031599 -8.7348626e-05) triclinic box = (-7.3437338 -8.4808881 -5.3473713) to (7.3437338 8.4808881 5.3473713) with tilt (0.0023883326 0.001031599 -8.7348626e-05) triclinic box = (-7.3437338 -8.4808881 -5.3473713) to (7.3437338 8.4808881 5.3473713) with tilt (0.0023883326 0.0010318577 -8.7348626e-05) triclinic box = (-7.3437338 -8.4808881 -5.3473713) to (7.3437338 8.4808881 5.3473713) with tilt (0.0023883326 0.0010318577 -8.7370529e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29176758 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022159005 estimated relative force accuracy = 6.6731185e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.053683946 -3.8315044 10454.305 10325.236 521.391 -65.865758 -57.359034 -2.9673744 -88.356592 10317.597 10190.216 514.57291 -65.004449 -56.608965 -2.9285708 Loop time of 8.01e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99216 ave 99216 max 99216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99216 Ave neighs/atom = 459.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7007.4620359206355715 variable argminscale string $(v_currscale) variable argminscale string 0.9972499999999999698 variable argminstep string $(v_stepnum) variable argminstep string -11 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3455747780914757428 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3455747780914757428 7.3455747780914757428 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3455747780914757428 7.3455747780914757428 y final -8.4830141564363401585 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3455747780914757428 7.3455747780914757428 y final -8.4830141564363401585 8.4830141564363401585 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3455747780914757428 7.3455747780914757428 y final -8.4830141564363401585 8.4830141564363401585 z final -5.3487118274187572808 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3455747780914757428 7.3455747780914757428 y final -8.4830141564363401585 8.4830141564363401585 z final -5.3487118274187572808 5.3487118274187572808 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3455747780914757428 7.3455747780914757428 y final -8.4830141564363401585 8.4830141564363401585 z final -5.3487118274187572808 5.3487118274187572808 xy final 0.0023889313551455661211 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3455747780914757428 7.3455747780914757428 y final -8.4830141564363401585 8.4830141564363401585 z final -5.3487118274187572808 5.3487118274187572808 xy final 0.0023889313551455661211 xz final 0.001032116371179201764 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3455747780914757428 7.3455747780914757428 y final -8.4830141564363401585 8.4830141564363401585 z final -5.3487118274187572808 5.3487118274187572808 xy final 0.0023889313551455661211 xz final 0.001032116371179201764 yz final -8.7392431959182798095e-05 remap Changing box ... triclinic box = (-7.3455748 -8.4808881 -5.3473713) to (7.3455748 8.4808881 5.3473713) with tilt (0.0023883326 0.0010318577 -8.7370529e-05) triclinic box = (-7.3455748 -8.4830142 -5.3473713) to (7.3455748 8.4830142 5.3473713) with tilt (0.0023883326 0.0010318577 -8.7370529e-05) triclinic box = (-7.3455748 -8.4830142 -5.3487118) to (7.3455748 8.4830142 5.3487118) with tilt (0.0023883326 0.0010318577 -8.7370529e-05) triclinic box = (-7.3455748 -8.4830142 -5.3487118) to (7.3455748 8.4830142 5.3487118) with tilt (0.0023889314 0.0010318577 -8.7370529e-05) triclinic box = (-7.3455748 -8.4830142 -5.3487118) to (7.3455748 8.4830142 5.3487118) with tilt (0.0023889314 0.0010321164 -8.7370529e-05) triclinic box = (-7.3455748 -8.4830142 -5.3487118) to (7.3455748 8.4830142 5.3487118) with tilt (0.0023889314 0.0010321164 -8.7392432e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29175509 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022174203 estimated relative force accuracy = 6.6776953e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.048792129 -3.8315427 9607.6776 9478.539 -337.01938 -65.899791 -57.376803 -2.9658167 -88.357474 9482.0405 9354.5907 -332.61227 -65.038037 -56.626502 -2.9270335 Loop time of 1.013e-06 on 1 procs for 0 steps with 216 atoms 197.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.013e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99216 ave 99216 max 99216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99216 Ave neighs/atom = 459.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6168.0063168040660457 variable argminscale string $(v_currscale) variable argminscale string 0.99750000000000005329 variable argminstep string $(v_stepnum) variable argminstep string -10 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3474157742764614198 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3474157742764614198 7.3474157742764614198 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3474157742764614198 7.3474157742764614198 y final -8.4851402251472265448 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3474157742764614198 7.3474157742764614198 y final -8.4851402251472265448 8.4851402251472265448 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3474157742764614198 7.3474157742764614198 y final -8.4851402251472265448 8.4851402251472265448 z final -5.3500523566988116286 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3474157742764614198 7.3474157742764614198 y final -8.4851402251472265448 8.4851402251472265448 z final -5.3500523566988116286 5.3500523566988116286 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3474157742764614198 7.3474157742764614198 y final -8.4851402251472265448 8.4851402251472265448 z final -5.3500523566988116286 5.3500523566988116286 xy final 0.0023895300848085099937 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3474157742764614198 7.3474157742764614198 y final -8.4851402251472265448 8.4851402251472265448 z final -5.3500523566988116286 5.3500523566988116286 xy final 0.0023895300848085099937 xz final 0.0010323750469614521776 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3474157742764614198 7.3474157742764614198 y final -8.4851402251472265448 8.4851402251472265448 z final -5.3500523566988116286 5.3500523566988116286 xy final 0.0023895300848085099937 xz final 0.0010323750469614521776 yz final -8.7414334824335466752e-05 remap Changing box ... triclinic box = (-7.3474158 -8.4830142 -5.3487118) to (7.3474158 8.4830142 5.3487118) with tilt (0.0023889314 0.0010321164 -8.7392432e-05) triclinic box = (-7.3474158 -8.4851402 -5.3487118) to (7.3474158 8.4851402 5.3487118) with tilt (0.0023889314 0.0010321164 -8.7392432e-05) triclinic box = (-7.3474158 -8.4851402 -5.3500524) to (7.3474158 8.4851402 5.3500524) with tilt (0.0023889314 0.0010321164 -8.7392432e-05) triclinic box = (-7.3474158 -8.4851402 -5.3500524) to (7.3474158 8.4851402 5.3500524) with tilt (0.0023895301 0.0010321164 -8.7392432e-05) triclinic box = (-7.3474158 -8.4851402 -5.3500524) to (7.3474158 8.4851402 5.3500524) with tilt (0.0023895301 0.001032375 -8.7392432e-05) triclinic box = (-7.3474158 -8.4851402 -5.3500524) to (7.3474158 8.4851402 5.3500524) with tilt (0.0023895301 0.001032375 -8.7414335e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29174261 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0002218941 estimated relative force accuracy = 6.6822748e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.043899702 -3.8315765 8761.8022 8632.6916 -1194.5738 -65.887947 -57.378507 -2.9943856 -88.358253 8647.2264 8519.8042 -1178.9526 -65.026348 -56.628184 -2.9552288 Loop time of 9.42e-07 on 1 procs for 0 steps with 216 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.42e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99216 ave 99216 max 99216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99216 Ave neighs/atom = 459.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5329.3593313737665085 variable argminscale string $(v_currscale) variable argminscale string 0.99775000000000002576 variable argminstep string $(v_stepnum) variable argminstep string -9 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3492567704614462087 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3492567704614462087 7.3492567704614462087 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3492567704614462087 7.3492567704614462087 y final -8.4872662938581111547 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3492567704614462087 7.3492567704614462087 y final -8.4872662938581111547 8.4872662938581111547 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3492567704614462087 7.3492567704614462087 y final -8.4872662938581111547 8.4872662938581111547 z final -5.3513928859788668646 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3492567704614462087 7.3492567704614462087 y final -8.4872662938581111547 8.4872662938581111547 z final -5.3513928859788668646 5.3513928859788668646 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3492567704614462087 7.3492567704614462087 y final -8.4872662938581111547 8.4872662938581111547 z final -5.3513928859788668646 5.3513928859788668646 xy final 0.0023901288144714534327 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3492567704614462087 7.3492567704614462087 y final -8.4872662938581111547 8.4872662938581111547 z final -5.3513928859788668646 5.3513928859788668646 xy final 0.0023901288144714534327 xz final 0.0010326337227437025913 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3492567704614462087 7.3492567704614462087 y final -8.4872662938581111547 8.4872662938581111547 z final -5.3513928859788668646 5.3513928859788668646 xy final 0.0023901288144714534327 xz final 0.0010326337227437025913 yz final -8.7436237689488148961e-05 remap Changing box ... triclinic box = (-7.3492568 -8.4851402 -5.3500524) to (7.3492568 8.4851402 5.3500524) with tilt (0.0023895301 0.001032375 -8.7414335e-05) triclinic box = (-7.3492568 -8.4872663 -5.3500524) to (7.3492568 8.4872663 5.3500524) with tilt (0.0023895301 0.001032375 -8.7414335e-05) triclinic box = (-7.3492568 -8.4872663 -5.3513929) to (7.3492568 8.4872663 5.3513929) with tilt (0.0023895301 0.001032375 -8.7414335e-05) triclinic box = (-7.3492568 -8.4872663 -5.3513929) to (7.3492568 8.4872663 5.3513929) with tilt (0.0023901288 0.001032375 -8.7414335e-05) triclinic box = (-7.3492568 -8.4872663 -5.3513929) to (7.3492568 8.4872663 5.3513929) with tilt (0.0023901288 0.0010326337 -8.7414335e-05) triclinic box = (-7.3492568 -8.4872663 -5.3513929) to (7.3492568 8.4872663 5.3513929) with tilt (0.0023901288 0.0010326337 -8.7436238e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29173012 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022204626 estimated relative force accuracy = 6.686857e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.039005912 -3.8316038 7917.245 7788.0551 -2051.1749 -65.904381 -57.4168 -2.9669292 -88.358883 7813.7133 7686.2128 -2024.3522 -65.042567 -56.665976 -2.9281315 Loop time of 8.12e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99144 ave 99144 max 99144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99144 Ave neighs/atom = 459 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4491.8579713430253832 variable argminscale string $(v_currscale) variable argminscale string 0.99799999999999999822 variable argminstep string $(v_stepnum) variable argminstep string -8 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3510977666464309976 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3510977666464309976 7.3510977666464309976 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3510977666464309976 7.3510977666464309976 y final -8.489392362568997541 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3510977666464309976 7.3510977666464309976 y final -8.489392362568997541 8.489392362568997541 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3510977666464309976 7.3510977666464309976 y final -8.489392362568997541 8.489392362568997541 z final -5.3527334152589212124 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3510977666464309976 7.3510977666464309976 y final -8.489392362568997541 8.489392362568997541 z final -5.3527334152589212124 5.3527334152589212124 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3510977666464309976 7.3510977666464309976 y final -8.489392362568997541 8.489392362568997541 z final -5.3527334152589212124 5.3527334152589212124 xy final 0.0023907275441343973053 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3510977666464309976 7.3510977666464309976 y final -8.489392362568997541 8.489392362568997541 z final -5.3527334152589212124 5.3527334152589212124 xy final 0.0023907275441343973053 xz final 0.001032892398525952788 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3510977666464309976 7.3510977666464309976 y final -8.489392362568997541 8.489392362568997541 z final -5.3527334152589212124 5.3527334152589212124 xy final 0.0023907275441343973053 xz final 0.001032892398525952788 yz final -8.7458140554640817618e-05 remap Changing box ... triclinic box = (-7.3510978 -8.4872663 -5.3513929) to (7.3510978 8.4872663 5.3513929) with tilt (0.0023901288 0.0010326337 -8.7436238e-05) triclinic box = (-7.3510978 -8.4893924 -5.3513929) to (7.3510978 8.4893924 5.3513929) with tilt (0.0023901288 0.0010326337 -8.7436238e-05) triclinic box = (-7.3510978 -8.4893924 -5.3527334) to (7.3510978 8.4893924 5.3527334) with tilt (0.0023901288 0.0010326337 -8.7436238e-05) triclinic box = (-7.3510978 -8.4893924 -5.3527334) to (7.3510978 8.4893924 5.3527334) with tilt (0.0023907275 0.0010326337 -8.7436238e-05) triclinic box = (-7.3510978 -8.4893924 -5.3527334) to (7.3510978 8.4893924 5.3527334) with tilt (0.0023907275 0.0010328924 -8.7436238e-05) triclinic box = (-7.3510978 -8.4893924 -5.3527334) to (7.3510978 8.4893924 5.3527334) with tilt (0.0023907275 0.0010328924 -8.7458141e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29171764 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0002221985 estimated relative force accuracy = 6.6914419e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.034112811 -3.831628 7073.2324 6944.001 -2906.9296 -65.91358 -57.414545 -2.9718021 -88.35944 6980.7376 6853.1962 -2868.9165 -65.051646 -56.66375 -2.9329407 Loop time of 8.21e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99072 ave 99072 max 99072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99072 Ave neighs/atom = 458.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3655.0057696680883055 variable argminscale string $(v_currscale) variable argminscale string 0.99824999999999997069 variable argminstep string $(v_stepnum) variable argminstep string -7 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3529387628314175629 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3529387628314175629 7.3529387628314175629 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3529387628314175629 7.3529387628314175629 y final -8.4915184312798857036 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3529387628314175629 7.3529387628314175629 y final -8.4915184312798857036 8.4915184312798857036 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3529387628314175629 7.3529387628314175629 y final -8.4915184312798857036 8.4915184312798857036 z final -5.3540739445389764484 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3529387628314175629 7.3529387628314175629 y final -8.4915184312798857036 8.4915184312798857036 z final -5.3540739445389764484 5.3540739445389764484 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3529387628314175629 7.3529387628314175629 y final -8.4915184312798857036 8.4915184312798857036 z final -5.3540739445389764484 5.3540739445389764484 xy final 0.002391326273797341178 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3529387628314175629 7.3529387628314175629 y final -8.4915184312798857036 8.4915184312798857036 z final -5.3540739445389764484 5.3540739445389764484 xy final 0.002391326273797341178 xz final 0.0010331510743082034185 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3529387628314175629 7.3529387628314175629 y final -8.4915184312798857036 8.4915184312798857036 z final -5.3540739445389764484 5.3540739445389764484 xy final 0.002391326273797341178 xz final 0.0010331510743082034185 yz final -8.7480043419793499827e-05 remap Changing box ... triclinic box = (-7.3529388 -8.4893924 -5.3527334) to (7.3529388 8.4893924 5.3527334) with tilt (0.0023907275 0.0010328924 -8.7458141e-05) triclinic box = (-7.3529388 -8.4915184 -5.3527334) to (7.3529388 8.4915184 5.3527334) with tilt (0.0023907275 0.0010328924 -8.7458141e-05) triclinic box = (-7.3529388 -8.4915184 -5.3540739) to (7.3529388 8.4915184 5.3540739) with tilt (0.0023907275 0.0010328924 -8.7458141e-05) triclinic box = (-7.3529388 -8.4915184 -5.3540739) to (7.3529388 8.4915184 5.3540739) with tilt (0.0023913263 0.0010328924 -8.7458141e-05) triclinic box = (-7.3529388 -8.4915184 -5.3540739) to (7.3529388 8.4915184 5.3540739) with tilt (0.0023913263 0.0010331511 -8.7458141e-05) triclinic box = (-7.3529388 -8.4915184 -5.3540739) to (7.3529388 8.4915184 5.3540739) with tilt (0.0023913263 0.0010331511 -8.7480043e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29170516 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022235084 estimated relative force accuracy = 6.6960294e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.029219721 -3.8316466 6230.0599 6100.8328 -3761.6547 -65.882728 -57.419085 -2.9767359 -88.359871 6148.5911 6021.0538 -3712.4646 -65.021197 -56.668231 -2.9378099 Loop time of 8.92e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98928 ave 98928 max 98928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98928 Ave neighs/atom = 458 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2819.0601290254926425 variable argminscale string $(v_currscale) variable argminscale string 0.99850000000000005418 variable argminstep string $(v_stepnum) variable argminstep string -6 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3547797590164023518 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3547797590164023518 7.3547797590164023518 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3547797590164023518 7.3547797590164023518 y final -8.4936444999907703135 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3547797590164023518 7.3547797590164023518 y final -8.4936444999907703135 8.4936444999907703135 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3547797590164023518 7.3547797590164023518 y final -8.4936444999907703135 8.4936444999907703135 z final -5.3554144738190307962 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3547797590164023518 7.3547797590164023518 y final -8.4936444999907703135 8.4936444999907703135 z final -5.3554144738190307962 5.3554144738190307962 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3547797590164023518 7.3547797590164023518 y final -8.4936444999907703135 8.4936444999907703135 z final -5.3554144738190307962 5.3554144738190307962 xy final 0.0023919250034602850506 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3547797590164023518 7.3547797590164023518 y final -8.4936444999907703135 8.4936444999907703135 z final -5.3554144738190307962 5.3554144738190307962 xy final 0.0023919250034602850506 xz final 0.0010334097500904538321 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3547797590164023518 7.3547797590164023518 y final -8.4936444999907703135 8.4936444999907703135 z final -5.3554144738190307962 5.3554144738190307962 xy final 0.0023919250034602850506 xz final 0.0010334097500904538321 yz final -8.7501946284946182037e-05 remap Changing box ... triclinic box = (-7.3547798 -8.4915184 -5.3540739) to (7.3547798 8.4915184 5.3540739) with tilt (0.0023913263 0.0010331511 -8.7480043e-05) triclinic box = (-7.3547798 -8.4936445 -5.3540739) to (7.3547798 8.4936445 5.3540739) with tilt (0.0023913263 0.0010331511 -8.7480043e-05) triclinic box = (-7.3547798 -8.4936445 -5.3554145) to (7.3547798 8.4936445 5.3554145) with tilt (0.0023913263 0.0010331511 -8.7480043e-05) triclinic box = (-7.3547798 -8.4936445 -5.3554145) to (7.3547798 8.4936445 5.3554145) with tilt (0.002391925 0.0010331511 -8.7480043e-05) triclinic box = (-7.3547798 -8.4936445 -5.3554145) to (7.3547798 8.4936445 5.3554145) with tilt (0.002391925 0.0010334098 -8.7480043e-05) triclinic box = (-7.3547798 -8.4936445 -5.3554145) to (7.3547798 8.4936445 5.3554145) with tilt (0.002391925 0.0010334098 -8.7501946e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29169268 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022250326 estimated relative force accuracy = 6.7006195e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.024325533 -3.8316607 5387.8358 5258.5488 -4615.6253 -65.926723 -57.485023 -2.9579164 -88.360195 5317.3805 5189.7842 -4555.268 -65.064617 -56.733307 -2.9192365 Loop time of 8.62e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98808 ave 98808 max 98808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98808 Ave neighs/atom = 457.44444 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1983.965568606316765 variable argminscale string $(v_currscale) variable argminscale string 0.99875000000000002665 variable argminstep string $(v_stepnum) variable argminstep string -5 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3566207552013880289 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3566207552013880289 7.3566207552013880289 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3566207552013880289 7.3566207552013880289 y final -8.4957705687016566998 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3566207552013880289 7.3566207552013880289 y final -8.4957705687016566998 8.4957705687016566998 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3566207552013880289 7.3566207552013880289 y final -8.4957705687016566998 8.4957705687016566998 z final -5.3567550030990860321 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3566207552013880289 7.3566207552013880289 y final -8.4957705687016566998 8.4957705687016566998 z final -5.3567550030990860321 5.3567550030990860321 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3566207552013880289 7.3566207552013880289 y final -8.4957705687016566998 8.4957705687016566998 z final -5.3567550030990860321 5.3567550030990860321 xy final 0.0023925237331232284896 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3566207552013880289 7.3566207552013880289 y final -8.4957705687016566998 8.4957705687016566998 z final -5.3567550030990860321 5.3567550030990860321 xy final 0.0023925237331232284896 xz final 0.0010336684258727042458 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3566207552013880289 7.3566207552013880289 y final -8.4957705687016566998 8.4957705687016566998 z final -5.3567550030990860321 5.3567550030990860321 xy final 0.0023925237331232284896 xz final 0.0010336684258727042458 yz final -8.7523849150098850694e-05 remap Changing box ... triclinic box = (-7.3566208 -8.4936445 -5.3554145) to (7.3566208 8.4936445 5.3554145) with tilt (0.002391925 0.0010334098 -8.7501946e-05) triclinic box = (-7.3566208 -8.4957706 -5.3554145) to (7.3566208 8.4957706 5.3554145) with tilt (0.002391925 0.0010334098 -8.7501946e-05) triclinic box = (-7.3566208 -8.4957706 -5.356755) to (7.3566208 8.4957706 5.356755) with tilt (0.002391925 0.0010334098 -8.7501946e-05) triclinic box = (-7.3566208 -8.4957706 -5.356755) to (7.3566208 8.4957706 5.356755) with tilt (0.0023925237 0.0010334098 -8.7501946e-05) triclinic box = (-7.3566208 -8.4957706 -5.356755) to (7.3566208 8.4957706 5.356755) with tilt (0.0023925237 0.0010336684 -8.7501946e-05) triclinic box = (-7.3566208 -8.4957706 -5.356755) to (7.3566208 8.4957706 5.356755) with tilt (0.0023925237 0.0010336684 -8.7523849e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2916802 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022265577 estimated relative force accuracy = 6.7052123e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.019431746 -3.8316682 4546.844 4417.6746 -5468.538 -65.856719 -57.454928 -2.9926644 -88.360367 4487.3861 4359.9059 -5397.0274 -64.995528 -56.703605 -2.9535301 Loop time of 7.01e-07 on 1 procs for 0 steps with 216 atoms 142.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98640 ave 98640 max 98640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98640 Ave neighs/atom = 456.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1150.0882246977705563 variable argminscale string $(v_currscale) variable argminscale string 0.99899999999999999911 variable argminstep string $(v_stepnum) variable argminstep string -4 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3584617513863728178 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3584617513863728178 7.3584617513863728178 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3584617513863728178 7.3584617513863728178 y final -8.497896637412543086 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3584617513863728178 7.3584617513863728178 y final -8.497896637412543086 8.497896637412543086 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3584617513863728178 7.3584617513863728178 y final -8.497896637412543086 8.497896637412543086 z final -5.3580955323791403799 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3584617513863728178 7.3584617513863728178 y final -8.497896637412543086 8.497896637412543086 z final -5.3580955323791403799 5.3580955323791403799 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3584617513863728178 7.3584617513863728178 y final -8.497896637412543086 8.497896637412543086 z final -5.3580955323791403799 5.3580955323791403799 xy final 0.0023931224627861723622 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3584617513863728178 7.3584617513863728178 y final -8.497896637412543086 8.497896637412543086 z final -5.3580955323791403799 5.3580955323791403799 xy final 0.0023931224627861723622 xz final 0.0010339271016549546594 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3584617513863728178 7.3584617513863728178 y final -8.497896637412543086 8.497896637412543086 z final -5.3580955323791403799 5.3580955323791403799 xy final 0.0023931224627861723622 xz final 0.0010339271016549546594 yz final -8.7545752015251532903e-05 remap Changing box ... triclinic box = (-7.3584618 -8.4957706 -5.356755) to (7.3584618 8.4957706 5.356755) with tilt (0.0023925237 0.0010336684 -8.7523849e-05) triclinic box = (-7.3584618 -8.4978966 -5.356755) to (7.3584618 8.4978966 5.356755) with tilt (0.0023925237 0.0010336684 -8.7523849e-05) triclinic box = (-7.3584618 -8.4978966 -5.3580955) to (7.3584618 8.4978966 5.3580955) with tilt (0.0023925237 0.0010336684 -8.7523849e-05) triclinic box = (-7.3584618 -8.4978966 -5.3580955) to (7.3584618 8.4978966 5.3580955) with tilt (0.0023931225 0.0010336684 -8.7523849e-05) triclinic box = (-7.3584618 -8.4978966 -5.3580955) to (7.3584618 8.4978966 5.3580955) with tilt (0.0023931225 0.0010339271 -8.7523849e-05) triclinic box = (-7.3584618 -8.4978966 -5.3580955) to (7.3584618 8.4978966 5.3580955) with tilt (0.0023931225 0.0010339271 -8.7545752e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29166772 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022280837 estimated relative force accuracy = 6.7098078e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.014538533 -3.8316708 3706.7277 3577.4185 -6320.474 -65.918853 -57.46749 -2.9733669 -88.360429 3658.2558 3530.6376 -6237.8229 -65.05685 -56.716003 -2.934485 Loop time of 9.52e-07 on 1 procs for 0 steps with 216 atoms 105.0% 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 | | 9.52e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98376 ave 98376 max 98376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98376 Ave neighs/atom = 455.44444 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 317.02350217153554013 variable argminscale string $(v_currscale) variable argminscale string 0.99924999999999997158 variable argminstep string $(v_stepnum) variable argminstep string -3 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3603027475713584948 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3603027475713584948 7.3603027475713584948 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3603027475713584948 7.3603027475713584948 y final -8.5000227061234294723 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3603027475713584948 7.3603027475713584948 y final -8.5000227061234294723 8.5000227061234294723 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3603027475713584948 7.3603027475713584948 y final -8.5000227061234294723 8.5000227061234294723 z final -5.3594360616591956159 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3603027475713584948 7.3603027475713584948 y final -8.5000227061234294723 8.5000227061234294723 z final -5.3594360616591956159 5.3594360616591956159 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3603027475713584948 7.3603027475713584948 y final -8.5000227061234294723 8.5000227061234294723 z final -5.3594360616591956159 5.3594360616591956159 xy final 0.0023937211924491162349 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3603027475713584948 7.3603027475713584948 y final -8.5000227061234294723 8.5000227061234294723 z final -5.3594360616591956159 5.3594360616591956159 xy final 0.0023937211924491162349 xz final 0.001034185777437205073 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3603027475713584948 7.3603027475713584948 y final -8.5000227061234294723 8.5000227061234294723 z final -5.3594360616591956159 5.3594360616591956159 xy final 0.0023937211924491162349 xz final 0.001034185777437205073 yz final -8.7567654880404215112e-05 remap Changing box ... triclinic box = (-7.3603027 -8.4978966 -5.3580955) to (7.3603027 8.4978966 5.3580955) with tilt (0.0023931225 0.0010339271 -8.7545752e-05) triclinic box = (-7.3603027 -8.5000227 -5.3580955) to (7.3603027 8.5000227 5.3580955) with tilt (0.0023931225 0.0010339271 -8.7545752e-05) triclinic box = (-7.3603027 -8.5000227 -5.3594361) to (7.3603027 8.5000227 5.3594361) with tilt (0.0023931225 0.0010339271 -8.7545752e-05) triclinic box = (-7.3603027 -8.5000227 -5.3594361) to (7.3603027 8.5000227 5.3594361) with tilt (0.0023937212 0.0010339271 -8.7545752e-05) triclinic box = (-7.3603027 -8.5000227 -5.3594361) to (7.3603027 8.5000227 5.3594361) with tilt (0.0023937212 0.0010341858 -8.7545752e-05) triclinic box = (-7.3603027 -8.5000227 -5.3594361) to (7.3603027 8.5000227 5.3594361) with tilt (0.0023937212 0.0010341858 -8.7567655e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29165524 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022296105 estimated relative force accuracy = 6.7144059e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.0096436235 -3.8316705 2867.1253 2737.7281 -7171.7464 -65.954927 -57.531276 -2.9682552 -88.36042 2829.6327 2701.9275 -7077.9634 -65.092452 -56.778955 -2.9294401 Loop time of 8.02e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98352 ave 98352 max 98352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98352 Ave neighs/atom = 455.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3621437437563441719 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3621437437563441719 7.3621437437563441719 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3621437437563441719 7.3621437437563441719 y final -8.5021487748343158586 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3621437437563441719 7.3621437437563441719 y final -8.5021487748343158586 8.5021487748343158586 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3621437437563441719 7.3621437437563441719 y final -8.5021487748343158586 8.5021487748343158586 z final -5.3607765909392508519 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3621437437563441719 7.3621437437563441719 y final -8.5021487748343158586 8.5021487748343158586 z final -5.3607765909392508519 5.3607765909392508519 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3621437437563441719 7.3621437437563441719 y final -8.5021487748343158586 8.5021487748343158586 z final -5.3607765909392508519 5.3607765909392508519 xy final 0.0023943199221120596738 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3621437437563441719 7.3621437437563441719 y final -8.5021487748343158586 8.5021487748343158586 z final -5.3607765909392508519 5.3607765909392508519 xy final 0.0023943199221120596738 xz final 0.0010344444532194554866 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3621437437563441719 7.3621437437563441719 y final -8.5021487748343158586 8.5021487748343158586 z final -5.3607765909392508519 5.3607765909392508519 xy final 0.0023943199221120596738 xz final 0.0010344444532194554866 yz final -8.7589557745556897322e-05 remap Changing box ... triclinic box = (-7.3621437 -8.5000227 -5.3594361) to (7.3621437 8.5000227 5.3594361) with tilt (0.0023937212 0.0010341858 -8.7567655e-05) triclinic box = (-7.3621437 -8.5021488 -5.3594361) to (7.3621437 8.5021488 5.3594361) with tilt (0.0023937212 0.0010341858 -8.7567655e-05) triclinic box = (-7.3621437 -8.5021488 -5.3607766) to (7.3621437 8.5021488 5.3607766) with tilt (0.0023937212 0.0010341858 -8.7567655e-05) triclinic box = (-7.3621437 -8.5021488 -5.3607766) to (7.3621437 8.5021488 5.3607766) with tilt (0.0023943199 0.0010341858 -8.7567655e-05) triclinic box = (-7.3621437 -8.5021488 -5.3607766) to (7.3621437 8.5021488 5.3607766) with tilt (0.0023943199 0.0010344445 -8.7567655e-05) triclinic box = (-7.3621437 -8.5021488 -5.3607766) to (7.3621437 8.5021488 5.3607766) with tilt (0.0023943199 0.0010344445 -8.7589558e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29164276 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022311383 estimated relative force accuracy = 6.7190067e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.0047480699 -3.8316567 2030.4884 1901.0785 -8021.5754 -65.934587 -57.525826 -2.9781755 -88.360103 2003.9362 1876.2186 -7916.6793 -65.072378 -56.773576 -2.9392307 Loop time of 7.61e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98208 ave 98208 max 98208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98208 Ave neighs/atom = 454.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3639847399413289608 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3639847399413289608 7.3639847399413289608 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3639847399413289608 7.3639847399413289608 y final -8.5042748435452022449 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3639847399413289608 7.3639847399413289608 y final -8.5042748435452022449 8.5042748435452022449 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3639847399413289608 7.3639847399413289608 y final -8.5042748435452022449 8.5042748435452022449 z final -5.3621171202193051997 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3639847399413289608 7.3639847399413289608 y final -8.5042748435452022449 8.5042748435452022449 z final -5.3621171202193051997 5.3621171202193051997 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3639847399413289608 7.3639847399413289608 y final -8.5042748435452022449 8.5042748435452022449 z final -5.3621171202193051997 5.3621171202193051997 xy final 0.0023949186517750035465 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3639847399413289608 7.3639847399413289608 y final -8.5042748435452022449 8.5042748435452022449 z final -5.3621171202193051997 5.3621171202193051997 xy final 0.0023949186517750035465 xz final 0.0010347031290017059003 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3639847399413289608 7.3639847399413289608 y final -8.5042748435452022449 8.5042748435452022449 z final -5.3621171202193051997 5.3621171202193051997 xy final 0.0023949186517750035465 xz final 0.0010347031290017059003 yz final -8.7611460610709565979e-05 remap Changing box ... triclinic box = (-7.3639847 -8.5021488 -5.3607766) to (7.3639847 8.5021488 5.3607766) with tilt (0.0023943199 0.0010344445 -8.7589558e-05) triclinic box = (-7.3639847 -8.5042748 -5.3607766) to (7.3639847 8.5042748 5.3607766) with tilt (0.0023943199 0.0010344445 -8.7589558e-05) triclinic box = (-7.3639847 -8.5042748 -5.3621171) to (7.3639847 8.5042748 5.3621171) with tilt (0.0023943199 0.0010344445 -8.7589558e-05) triclinic box = (-7.3639847 -8.5042748 -5.3621171) to (7.3639847 8.5042748 5.3621171) with tilt (0.0023949187 0.0010344445 -8.7589558e-05) triclinic box = (-7.3639847 -8.5042748 -5.3621171) to (7.3639847 8.5042748 5.3621171) with tilt (0.0023949187 0.0010347031 -8.7589558e-05) triclinic box = (-7.3639847 -8.5042748 -5.3621171) to (7.3639847 8.5042748 5.3621171) with tilt (0.0023949187 0.0010347031 -8.7611461e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29163029 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022326669 estimated relative force accuracy = 6.7236102e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.00067673598 -3.831646 1192.706 1063.2731 -8870.98 -65.956632 -57.53409 -2.9765773 -88.359857 1177.1093 1049.369 -8754.9766 -65.094135 -56.781732 -2.9376534 Loop time of 6.41e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98208 ave 98208 max 98208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98208 Ave neighs/atom = 454.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3658257361263146379 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3658257361263146379 7.3658257361263146379 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3658257361263146379 7.3658257361263146379 y final -8.5064009122560886311 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3658257361263146379 7.3658257361263146379 y final -8.5064009122560886311 8.5064009122560886311 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3658257361263146379 7.3658257361263146379 y final -8.5064009122560886311 8.5064009122560886311 z final -5.3634576494993604356 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3658257361263146379 7.3658257361263146379 y final -8.5064009122560886311 8.5064009122560886311 z final -5.3634576494993604356 5.3634576494993604356 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3658257361263146379 7.3658257361263146379 y final -8.5064009122560886311 8.5064009122560886311 z final -5.3634576494993604356 5.3634576494993604356 xy final 0.0023955173814379474191 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3658257361263146379 7.3658257361263146379 y final -8.5064009122560886311 8.5064009122560886311 z final -5.3634576494993604356 5.3634576494993604356 xy final 0.0023955173814379474191 xz final 0.0010349618047839563139 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3658257361263146379 7.3658257361263146379 y final -8.5064009122560886311 8.5064009122560886311 z final -5.3634576494993604356 5.3634576494993604356 xy final 0.0023955173814379474191 xz final 0.0010349618047839563139 yz final -8.7633363475862248188e-05 remap Changing box ... triclinic box = (-7.3658257 -8.5042748 -5.3621171) to (7.3658257 8.5042748 5.3621171) with tilt (0.0023949187 0.0010347031 -8.7611461e-05) triclinic box = (-7.3658257 -8.5064009 -5.3621171) to (7.3658257 8.5064009 5.3621171) with tilt (0.0023949187 0.0010347031 -8.7611461e-05) triclinic box = (-7.3658257 -8.5064009 -5.3634576) to (7.3658257 8.5064009 5.3634576) with tilt (0.0023949187 0.0010347031 -8.7611461e-05) triclinic box = (-7.3658257 -8.5064009 -5.3634576) to (7.3658257 8.5064009 5.3634576) with tilt (0.0023955174 0.0010347031 -8.7611461e-05) triclinic box = (-7.3658257 -8.5064009 -5.3634576) to (7.3658257 8.5064009 5.3634576) with tilt (0.0023955174 0.0010349618 -8.7611461e-05) triclinic box = (-7.3658257 -8.5064009 -5.3634576) to (7.3658257 8.5064009 5.3634576) with tilt (0.0023955174 0.0010349618 -8.7633363e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29161781 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022341965 estimated relative force accuracy = 6.7282163e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.005118683 -3.831631 355.70869 226.23915 -9719.4142 -65.962679 -57.557215 -2.9736415 -88.359511 351.05718 223.28068 -9592.316 -65.100102 -56.804555 -2.9347559 Loop time of 9.91e-07 on 1 procs for 0 steps with 216 atoms 302.7% 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 | | 9.91e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98064 ave 98064 max 98064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98064 Ave neighs/atom = 454 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3676667323112994268 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3676667323112994268 7.3676667323112994268 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3676667323112994268 7.3676667323112994268 y final -8.5085269809669750174 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3676667323112994268 7.3676667323112994268 y final -8.5085269809669750174 8.5085269809669750174 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3676667323112994268 7.3676667323112994268 y final -8.5085269809669750174 8.5085269809669750174 z final -5.3647981787794147834 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3676667323112994268 7.3676667323112994268 y final -8.5085269809669750174 8.5085269809669750174 z final -5.3647981787794147834 5.3647981787794147834 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3676667323112994268 7.3676667323112994268 y final -8.5085269809669750174 8.5085269809669750174 z final -5.3647981787794147834 5.3647981787794147834 xy final 0.0023961161111008908581 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3676667323112994268 7.3676667323112994268 y final -8.5085269809669750174 8.5085269809669750174 z final -5.3647981787794147834 5.3647981787794147834 xy final 0.0023961161111008908581 xz final 0.0010352204805662067275 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3676667323112994268 7.3676667323112994268 y final -8.5085269809669750174 8.5085269809669750174 z final -5.3647981787794147834 5.3647981787794147834 xy final 0.0023961161111008908581 xz final 0.0010352204805662067275 yz final -8.7655266341014916845e-05 remap Changing box ... triclinic box = (-7.3676667 -8.5064009 -5.3634576) to (7.3676667 8.5064009 5.3634576) with tilt (0.0023955174 0.0010349618 -8.7633363e-05) triclinic box = (-7.3676667 -8.508527 -5.3634576) to (7.3676667 8.508527 5.3634576) with tilt (0.0023955174 0.0010349618 -8.7633363e-05) triclinic box = (-7.3676667 -8.508527 -5.3647982) to (7.3676667 8.508527 5.3647982) with tilt (0.0023955174 0.0010349618 -8.7633363e-05) triclinic box = (-7.3676667 -8.508527 -5.3647982) to (7.3676667 8.508527 5.3647982) with tilt (0.0023961161 0.0010349618 -8.7633363e-05) triclinic box = (-7.3676667 -8.508527 -5.3647982) to (7.3676667 8.508527 5.3647982) with tilt (0.0023961161 0.0010352205 -8.7633363e-05) triclinic box = (-7.3676667 -8.508527 -5.3647982) to (7.3676667 8.508527 5.3647982) with tilt (0.0023961161 0.0010352205 -8.7655266e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29160534 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022357269 estimated relative force accuracy = 6.7328251e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.010015339 -3.8316112 -480.43049 -609.89271 -10567.023 -65.944802 -57.588923 -2.9697929 -88.359054 -474.14803 -601.91731 -10428.841 -65.082459 -56.835848 -2.9309577 Loop time of 6.91e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97980 ave 97980 max 97980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97980 Ave neighs/atom = 453.61111 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3695077284962851039 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3695077284962851039 7.3695077284962851039 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3695077284962851039 7.3695077284962851039 y final -8.5106530496778614037 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3695077284962851039 7.3695077284962851039 y final -8.5106530496778614037 8.5106530496778614037 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3695077284962851039 7.3695077284962851039 y final -8.5106530496778614037 8.5106530496778614037 z final -5.3661387080594700194 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3695077284962851039 7.3695077284962851039 y final -8.5106530496778614037 8.5106530496778614037 z final -5.3661387080594700194 5.3661387080594700194 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3695077284962851039 7.3695077284962851039 y final -8.5106530496778614037 8.5106530496778614037 z final -5.3661387080594700194 5.3661387080594700194 xy final 0.0023967148407638347307 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3695077284962851039 7.3695077284962851039 y final -8.5106530496778614037 8.5106530496778614037 z final -5.3661387080594700194 5.3661387080594700194 xy final 0.0023967148407638347307 xz final 0.0010354791563484571412 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3695077284962851039 7.3695077284962851039 y final -8.5106530496778614037 8.5106530496778614037 z final -5.3661387080594700194 5.3661387080594700194 xy final 0.0023967148407638347307 xz final 0.0010354791563484571412 yz final -8.7677169206167599055e-05 remap Changing box ... triclinic box = (-7.3695077 -8.508527 -5.3647982) to (7.3695077 8.508527 5.3647982) with tilt (0.0023961161 0.0010352205 -8.7655266e-05) triclinic box = (-7.3695077 -8.510653 -5.3647982) to (7.3695077 8.510653 5.3647982) with tilt (0.0023961161 0.0010352205 -8.7655266e-05) triclinic box = (-7.3695077 -8.510653 -5.3661387) to (7.3695077 8.510653 5.3661387) with tilt (0.0023961161 0.0010352205 -8.7655266e-05) triclinic box = (-7.3695077 -8.510653 -5.3661387) to (7.3695077 8.510653 5.3661387) with tilt (0.0023967148 0.0010352205 -8.7655266e-05) triclinic box = (-7.3695077 -8.510653 -5.3661387) to (7.3695077 8.510653 5.3661387) with tilt (0.0023967148 0.0010354792 -8.7655266e-05) triclinic box = (-7.3695077 -8.510653 -5.3661387) to (7.3695077 8.510653 5.3661387) with tilt (0.0023967148 0.0010354792 -8.7677169e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29159287 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022372582 estimated relative force accuracy = 6.7374365e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.014913343 -3.8315839 -1315.3266 -1444.8513 -11413.286 -65.978702 -57.595223 -2.9687027 -88.358425 -1298.1265 -1425.9574 -11264.038 -65.115916 -56.842066 -2.9298818 Loop time of 6.91e-07 on 1 procs for 0 steps with 216 atoms 144.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97920 ave 97920 max 97920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97920 Ave neighs/atom = 453.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3713487246812698928 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3713487246812698928 7.3713487246812698928 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3713487246812698928 7.3713487246812698928 y final -8.5127791183887460136 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3713487246812698928 7.3713487246812698928 y final -8.5127791183887460136 8.5127791183887460136 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3713487246812698928 7.3713487246812698928 y final -8.5127791183887460136 8.5127791183887460136 z final -5.367479237339523479 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3713487246812698928 7.3713487246812698928 y final -8.5127791183887460136 8.5127791183887460136 z final -5.367479237339523479 5.367479237339523479 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3713487246812698928 7.3713487246812698928 y final -8.5127791183887460136 8.5127791183887460136 z final -5.367479237339523479 5.367479237339523479 xy final 0.0023973135704267781697 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3713487246812698928 7.3713487246812698928 y final -8.5127791183887460136 8.5127791183887460136 z final -5.367479237339523479 5.367479237339523479 xy final 0.0023973135704267781697 xz final 0.0010357378321307075548 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3713487246812698928 7.3713487246812698928 y final -8.5127791183887460136 8.5127791183887460136 z final -5.367479237339523479 5.367479237339523479 xy final 0.0023973135704267781697 xz final 0.0010357378321307075548 yz final -8.7699072071320267711e-05 remap Changing box ... triclinic box = (-7.3713487 -8.510653 -5.3661387) to (7.3713487 8.510653 5.3661387) with tilt (0.0023967148 0.0010354792 -8.7677169e-05) triclinic box = (-7.3713487 -8.5127791 -5.3661387) to (7.3713487 8.5127791 5.3661387) with tilt (0.0023967148 0.0010354792 -8.7677169e-05) triclinic box = (-7.3713487 -8.5127791 -5.3674792) to (7.3713487 8.5127791 5.3674792) with tilt (0.0023967148 0.0010354792 -8.7677169e-05) triclinic box = (-7.3713487 -8.5127791 -5.3674792) to (7.3713487 8.5127791 5.3674792) with tilt (0.0023973136 0.0010354792 -8.7677169e-05) triclinic box = (-7.3713487 -8.5127791 -5.3674792) to (7.3713487 8.5127791 5.3674792) with tilt (0.0023973136 0.0010357378 -8.7677169e-05) triclinic box = (-7.3713487 -8.5127791 -5.3674792) to (7.3713487 8.5127791 5.3674792) with tilt (0.0023973136 0.0010357378 -8.7699072e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29158039 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022387903 estimated relative force accuracy = 6.7420506e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.019811622 -3.8315527 -2149.4229 -2278.991 -12258.831 -65.980841 -57.600519 -2.9815665 -88.357706 -2121.3155 -2249.1892 -12098.525 -65.118027 -56.847293 -2.9425774 Loop time of 6.71e-07 on 1 procs for 0 steps with 216 atoms 298.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97920 ave 97920 max 97920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97920 Ave neighs/atom = 453.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3731897208662555698 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3731897208662555698 7.3731897208662555698 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3731897208662555698 7.3731897208662555698 y final -8.5149051870996341762 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3731897208662555698 7.3731897208662555698 y final -8.5149051870996341762 8.5149051870996341762 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3731897208662555698 7.3731897208662555698 y final -8.5149051870996341762 8.5149051870996341762 z final -5.3688197666195796032 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3731897208662555698 7.3731897208662555698 y final -8.5149051870996341762 8.5149051870996341762 z final -5.3688197666195796032 5.3688197666195796032 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3731897208662555698 7.3731897208662555698 y final -8.5149051870996341762 8.5149051870996341762 z final -5.3688197666195796032 5.3688197666195796032 xy final 0.0023979123000897220423 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3731897208662555698 7.3731897208662555698 y final -8.5149051870996341762 8.5149051870996341762 z final -5.3688197666195796032 5.3688197666195796032 xy final 0.0023979123000897220423 xz final 0.0010359965079129579684 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3731897208662555698 7.3731897208662555698 y final -8.5149051870996341762 8.5149051870996341762 z final -5.3688197666195796032 5.3688197666195796032 xy final 0.0023979123000897220423 xz final 0.0010359965079129579684 yz final -8.7720974936472949921e-05 remap Changing box ... triclinic box = (-7.3731897 -8.5127791 -5.3674792) to (7.3731897 8.5127791 5.3674792) with tilt (0.0023973136 0.0010357378 -8.7699072e-05) triclinic box = (-7.3731897 -8.5149052 -5.3674792) to (7.3731897 8.5149052 5.3674792) with tilt (0.0023973136 0.0010357378 -8.7699072e-05) triclinic box = (-7.3731897 -8.5149052 -5.3688198) to (7.3731897 8.5149052 5.3688198) with tilt (0.0023973136 0.0010357378 -8.7699072e-05) triclinic box = (-7.3731897 -8.5149052 -5.3688198) to (7.3731897 8.5149052 5.3688198) with tilt (0.0023979123 0.0010357378 -8.7699072e-05) triclinic box = (-7.3731897 -8.5149052 -5.3688198) to (7.3731897 8.5149052 5.3688198) with tilt (0.0023979123 0.0010359965 -8.7699072e-05) triclinic box = (-7.3731897 -8.5149052 -5.3688198) to (7.3731897 8.5149052 5.3688198) with tilt (0.0023979123 0.0010359965 -8.7720975e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29156792 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022403234 estimated relative force accuracy = 6.7466673e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.024709235 -3.8315174 -2982.827 -3112.406 -13103.712 -65.985268 -57.632277 -2.9695241 -88.356892 -2943.8214 -3071.7059 -12932.359 -65.122396 -56.878635 -2.9306924 Loop time of 5.81e-07 on 1 procs for 0 steps with 216 atoms 344.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97920 ave 97920 max 97920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97920 Ave neighs/atom = 453.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3750307170512412469 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3750307170512412469 7.3750307170512412469 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3750307170512412469 7.3750307170512412469 y final -8.5170312558105205625 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3750307170512412469 7.3750307170512412469 y final -8.5170312558105205625 8.5170312558105205625 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3750307170512412469 7.3750307170512412469 y final -8.5170312558105205625 8.5170312558105205625 z final -5.3701602958996348391 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3750307170512412469 7.3750307170512412469 y final -8.5170312558105205625 8.5170312558105205625 z final -5.3701602958996348391 5.3701602958996348391 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3750307170512412469 7.3750307170512412469 y final -8.5170312558105205625 8.5170312558105205625 z final -5.3701602958996348391 5.3701602958996348391 xy final 0.0023985110297526663486 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3750307170512412469 7.3750307170512412469 y final -8.5170312558105205625 8.5170312558105205625 z final -5.3701602958996348391 5.3701602958996348391 xy final 0.0023985110297526663486 xz final 0.0010362551836952085989 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3750307170512412469 7.3750307170512412469 y final -8.5170312558105205625 8.5170312558105205625 z final -5.3701602958996348391 5.3701602958996348391 xy final 0.0023985110297526663486 xz final 0.0010362551836952085989 yz final -8.774287780162563213e-05 remap Changing box ... triclinic box = (-7.3750307 -8.5149052 -5.3688198) to (7.3750307 8.5149052 5.3688198) with tilt (0.0023979123 0.0010359965 -8.7720975e-05) triclinic box = (-7.3750307 -8.5170313 -5.3688198) to (7.3750307 8.5170313 5.3688198) with tilt (0.0023979123 0.0010359965 -8.7720975e-05) triclinic box = (-7.3750307 -8.5170313 -5.3701603) to (7.3750307 8.5170313 5.3701603) with tilt (0.0023979123 0.0010359965 -8.7720975e-05) triclinic box = (-7.3750307 -8.5170313 -5.3701603) to (7.3750307 8.5170313 5.3701603) with tilt (0.002398511 0.0010359965 -8.7720975e-05) triclinic box = (-7.3750307 -8.5170313 -5.3701603) to (7.3750307 8.5170313 5.3701603) with tilt (0.002398511 0.0010362552 -8.7720975e-05) triclinic box = (-7.3750307 -8.5170313 -5.3701603) to (7.3750307 8.5170313 5.3701603) with tilt (0.002398511 0.0010362552 -8.7742878e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29155545 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022418573 estimated relative force accuracy = 6.7512867e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.029607531 -3.8314775 -3815.3593 -3944.9919 -13947.716 -65.991849 -57.641806 -2.9764479 -88.355971 -3765.4669 -3893.4043 -13765.325 -65.128891 -56.888039 -2.9375257 Loop time of 9.01e-07 on 1 procs for 0 steps with 216 atoms 333.0% 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97920 ave 97920 max 97920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97920 Ave neighs/atom = 453.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3768717132362260358 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3768717132362260358 7.3768717132362260358 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3768717132362260358 7.3768717132362260358 y final -8.5191573245214051724 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3768717132362260358 7.3768717132362260358 y final -8.5191573245214051724 8.5191573245214051724 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3768717132362260358 7.3768717132362260358 y final -8.5191573245214051724 8.5191573245214051724 z final -5.3715008251796882988 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3768717132362260358 7.3768717132362260358 y final -8.5191573245214051724 8.5191573245214051724 z final -5.3715008251796882988 5.3715008251796882988 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3768717132362260358 7.3768717132362260358 y final -8.5191573245214051724 8.5191573245214051724 z final -5.3715008251796882988 5.3715008251796882988 xy final 0.0023991097594156097876 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3768717132362260358 7.3768717132362260358 y final -8.5191573245214051724 8.5191573245214051724 z final -5.3715008251796882988 5.3715008251796882988 xy final 0.0023991097594156097876 xz final 0.0010365138594774587957 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3768717132362260358 7.3768717132362260358 y final -8.5191573245214051724 8.5191573245214051724 z final -5.3715008251796882988 5.3715008251796882988 xy final 0.0023991097594156097876 xz final 0.0010365138594774587957 yz final -8.7764780666778300787e-05 remap Changing box ... triclinic box = (-7.3768717 -8.5170313 -5.3701603) to (7.3768717 8.5170313 5.3701603) with tilt (0.002398511 0.0010362552 -8.7742878e-05) triclinic box = (-7.3768717 -8.5191573 -5.3701603) to (7.3768717 8.5191573 5.3701603) with tilt (0.002398511 0.0010362552 -8.7742878e-05) triclinic box = (-7.3768717 -8.5191573 -5.3715008) to (7.3768717 8.5191573 5.3715008) with tilt (0.002398511 0.0010362552 -8.7742878e-05) triclinic box = (-7.3768717 -8.5191573 -5.3715008) to (7.3768717 8.5191573 5.3715008) with tilt (0.0023991098 0.0010362552 -8.7742878e-05) triclinic box = (-7.3768717 -8.5191573 -5.3715008) to (7.3768717 8.5191573 5.3715008) with tilt (0.0023991098 0.0010365139 -8.7742878e-05) triclinic box = (-7.3768717 -8.5191573 -5.3715008) to (7.3768717 8.5191573 5.3715008) with tilt (0.0023991098 0.0010365139 -8.7764781e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29154298 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022433921 estimated relative force accuracy = 6.7559088e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.03450723 -3.8314333 -4647.1231 -4776.7583 -14790.838 -65.981748 -57.668962 -2.9724867 -88.354951 -4586.3539 -4714.2939 -14597.422 -65.118922 -56.914841 -2.9336163 Loop time of 6.21e-07 on 1 procs for 0 steps with 216 atoms 161.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97824 ave 97824 max 97824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97824 Ave neighs/atom = 452.88889 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3787127094212117129 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3787127094212117129 7.3787127094212117129 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3787127094212117129 7.3787127094212117129 y final -8.521283393232293335 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3787127094212117129 7.3787127094212117129 y final -8.521283393232293335 8.521283393232293335 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3787127094212117129 7.3787127094212117129 y final -8.521283393232293335 8.521283393232293335 z final -5.3728413544597435347 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3787127094212117129 7.3787127094212117129 y final -8.521283393232293335 8.521283393232293335 z final -5.3728413544597435347 5.3728413544597435347 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3787127094212117129 7.3787127094212117129 y final -8.521283393232293335 8.521283393232293335 z final -5.3728413544597435347 5.3728413544597435347 xy final 0.0023997084890785536603 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3787127094212117129 7.3787127094212117129 y final -8.521283393232293335 8.521283393232293335 z final -5.3728413544597435347 5.3728413544597435347 xy final 0.0023997084890785536603 xz final 0.0010367725352597092093 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3787127094212117129 7.3787127094212117129 y final -8.521283393232293335 8.521283393232293335 z final -5.3728413544597435347 5.3728413544597435347 xy final 0.0023997084890785536603 xz final 0.0010367725352597092093 yz final -8.7786683531930982997e-05 remap Changing box ... triclinic box = (-7.3787127 -8.5191573 -5.3715008) to (7.3787127 8.5191573 5.3715008) with tilt (0.0023991098 0.0010365139 -8.7764781e-05) triclinic box = (-7.3787127 -8.5212834 -5.3715008) to (7.3787127 8.5212834 5.3715008) with tilt (0.0023991098 0.0010365139 -8.7764781e-05) triclinic box = (-7.3787127 -8.5212834 -5.3728414) to (7.3787127 8.5212834 5.3728414) with tilt (0.0023991098 0.0010365139 -8.7764781e-05) triclinic box = (-7.3787127 -8.5212834 -5.3728414) to (7.3787127 8.5212834 5.3728414) with tilt (0.0023997085 0.0010365139 -8.7764781e-05) triclinic box = (-7.3787127 -8.5212834 -5.3728414) to (7.3787127 8.5212834 5.3728414) with tilt (0.0023997085 0.0010367725 -8.7764781e-05) triclinic box = (-7.3787127 -8.5212834 -5.3728414) to (7.3787127 8.5212834 5.3728414) with tilt (0.0023997085 0.0010367725 -8.7786684e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29153051 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022449278 estimated relative force accuracy = 6.7605335e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.039407199 -3.8313813 -5477.4121 -5606.1605 -15632.964 -65.568132 -57.711622 -2.924482 -88.353751 -5405.7855 -5532.8502 -15428.536 -64.710715 -56.956942 -2.8862393 Loop time of 5.92e-07 on 1 procs for 0 steps with 216 atoms 168.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.92e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97632 ave 97632 max 97632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97632 Ave neighs/atom = 452 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.38055370560619739 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.38055370560619739 7.38055370560619739 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.38055370560619739 7.38055370560619739 y final -8.5234094619431797213 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.38055370560619739 7.38055370560619739 y final -8.5234094619431797213 8.5234094619431797213 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.38055370560619739 7.38055370560619739 y final -8.5234094619431797213 8.5234094619431797213 z final -5.3741818837397987707 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.38055370560619739 7.38055370560619739 y final -8.5234094619431797213 8.5234094619431797213 z final -5.3741818837397987707 5.3741818837397987707 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.38055370560619739 7.38055370560619739 y final -8.5234094619431797213 8.5234094619431797213 z final -5.3741818837397987707 5.3741818837397987707 xy final 0.0024003072187414975329 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.38055370560619739 7.38055370560619739 y final -8.5234094619431797213 8.5234094619431797213 z final -5.3741818837397987707 5.3741818837397987707 xy final 0.0024003072187414975329 xz final 0.0010370312110419598398 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.38055370560619739 7.38055370560619739 y final -8.5234094619431797213 8.5234094619431797213 z final -5.3741818837397987707 5.3741818837397987707 xy final 0.0024003072187414975329 xz final 0.0010370312110419598398 yz final -8.7808586397083665206e-05 remap Changing box ... triclinic box = (-7.3805537 -8.5212834 -5.3728414) to (7.3805537 8.5212834 5.3728414) with tilt (0.0023997085 0.0010367725 -8.7786684e-05) triclinic box = (-7.3805537 -8.5234095 -5.3728414) to (7.3805537 8.5234095 5.3728414) with tilt (0.0023997085 0.0010367725 -8.7786684e-05) triclinic box = (-7.3805537 -8.5234095 -5.3741819) to (7.3805537 8.5234095 5.3741819) with tilt (0.0023997085 0.0010367725 -8.7786684e-05) triclinic box = (-7.3805537 -8.5234095 -5.3741819) to (7.3805537 8.5234095 5.3741819) with tilt (0.0024003072 0.0010367725 -8.7786684e-05) triclinic box = (-7.3805537 -8.5234095 -5.3741819) to (7.3805537 8.5234095 5.3741819) with tilt (0.0024003072 0.0010370312 -8.7786684e-05) triclinic box = (-7.3805537 -8.5234095 -5.3741819) to (7.3805537 8.5234095 5.3741819) with tilt (0.0024003072 0.0010370312 -8.7808586e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29151805 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022464644 estimated relative force accuracy = 6.7651609e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.044308555 -3.8313244 -6305.668 -6435.4091 -16474.277 -66.031235 -57.724579 -2.9689408 -88.352441 -6223.2105 -6351.255 -16258.848 -65.167762 -56.96973 -2.9301167 Loop time of 6.51e-07 on 1 procs for 0 steps with 216 atoms 307.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97632 ave 97632 max 97632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97632 Ave neighs/atom = 452 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3823947017911821789 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3823947017911821789 7.3823947017911821789 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3823947017911821789 7.3823947017911821789 y final -8.5255355306540643312 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3823947017911821789 7.3823947017911821789 y final -8.5255355306540643312 8.5255355306540643312 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3823947017911821789 7.3823947017911821789 y final -8.5255355306540643312 8.5255355306540643312 z final -5.3755224130198531185 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3823947017911821789 7.3823947017911821789 y final -8.5255355306540643312 8.5255355306540643312 z final -5.3755224130198531185 5.3755224130198531185 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3823947017911821789 7.3823947017911821789 y final -8.5255355306540643312 8.5255355306540643312 z final -5.3755224130198531185 5.3755224130198531185 xy final 0.0024009059484044409719 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3823947017911821789 7.3823947017911821789 y final -8.5255355306540643312 8.5255355306540643312 z final -5.3755224130198531185 5.3755224130198531185 xy final 0.0024009059484044409719 xz final 0.0010372898868242100365 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3823947017911821789 7.3823947017911821789 y final -8.5255355306540643312 8.5255355306540643312 z final -5.3755224130198531185 5.3755224130198531185 xy final 0.0024009059484044409719 xz final 0.0010372898868242100365 yz final -8.7830489262236333863e-05 remap Changing box ... triclinic box = (-7.3823947 -8.5234095 -5.3741819) to (7.3823947 8.5234095 5.3741819) with tilt (0.0024003072 0.0010370312 -8.7808586e-05) triclinic box = (-7.3823947 -8.5255355 -5.3741819) to (7.3823947 8.5255355 5.3741819) with tilt (0.0024003072 0.0010370312 -8.7808586e-05) triclinic box = (-7.3823947 -8.5255355 -5.3755224) to (7.3823947 8.5255355 5.3755224) with tilt (0.0024003072 0.0010370312 -8.7808586e-05) triclinic box = (-7.3823947 -8.5255355 -5.3755224) to (7.3823947 8.5255355 5.3755224) with tilt (0.0024009059 0.0010370312 -8.7808586e-05) triclinic box = (-7.3823947 -8.5255355 -5.3755224) to (7.3823947 8.5255355 5.3755224) with tilt (0.0024009059 0.0010372899 -8.7808586e-05) triclinic box = (-7.3823947 -8.5255355 -5.3755224) to (7.3823947 8.5255355 5.3755224) with tilt (0.0024009059 0.0010372899 -8.7830489e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29150558 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022480019 estimated relative force accuracy = 6.7697909e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.049209349 -3.831264 -7134.6787 -7264.3017 -17314.572 -65.931747 -57.610918 -3.0337333 -88.351046 -7041.3805 -7169.3084 -17088.154 -65.069575 -56.857555 -2.9940619 Loop time of 7.71e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97464 ave 97464 max 97464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97464 Ave neighs/atom = 451.22222 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3842356979761678559 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3842356979761678559 7.3842356979761678559 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3842356979761678559 7.3842356979761678559 y final -8.5276615993649524938 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3842356979761678559 7.3842356979761678559 y final -8.5276615993649524938 8.5276615993649524938 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3842356979761678559 7.3842356979761678559 y final -8.5276615993649524938 8.5276615993649524938 z final -5.3768629422999083545 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3842356979761678559 7.3842356979761678559 y final -8.5276615993649524938 8.5276615993649524938 z final -5.3768629422999083545 5.3768629422999083545 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3842356979761678559 7.3842356979761678559 y final -8.5276615993649524938 8.5276615993649524938 z final -5.3768629422999083545 5.3768629422999083545 xy final 0.0024015046780673848445 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3842356979761678559 7.3842356979761678559 y final -8.5276615993649524938 8.5276615993649524938 z final -5.3768629422999083545 5.3768629422999083545 xy final 0.0024015046780673848445 xz final 0.001037548562606460667 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3842356979761678559 7.3842356979761678559 y final -8.5276615993649524938 8.5276615993649524938 z final -5.3768629422999083545 5.3768629422999083545 xy final 0.0024015046780673848445 xz final 0.001037548562606460667 yz final -8.7852392127389016072e-05 remap Changing box ... triclinic box = (-7.3842357 -8.5255355 -5.3755224) to (7.3842357 8.5255355 5.3755224) with tilt (0.0024009059 0.0010372899 -8.7830489e-05) triclinic box = (-7.3842357 -8.5276616 -5.3755224) to (7.3842357 8.5276616 5.3755224) with tilt (0.0024009059 0.0010372899 -8.7830489e-05) triclinic box = (-7.3842357 -8.5276616 -5.3768629) to (7.3842357 8.5276616 5.3768629) with tilt (0.0024009059 0.0010372899 -8.7830489e-05) triclinic box = (-7.3842357 -8.5276616 -5.3768629) to (7.3842357 8.5276616 5.3768629) with tilt (0.0024015047 0.0010372899 -8.7830489e-05) triclinic box = (-7.3842357 -8.5276616 -5.3768629) to (7.3842357 8.5276616 5.3768629) with tilt (0.0024015047 0.0010375486 -8.7830489e-05) triclinic box = (-7.3842357 -8.5276616 -5.3768629) to (7.3842357 8.5276616 5.3768629) with tilt (0.0024015047 0.0010375486 -8.7852392e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29149312 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022495402 estimated relative force accuracy = 6.7744236e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.054110965 -3.8311987 -7962.6554 -8092.4318 -18153.947 -66.026784 -57.722088 -2.9816836 -88.349542 -7858.5299 -7986.6092 -17916.552 -65.16337 -56.967271 -2.942693 Loop time of 7.72e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97344 ave 97344 max 97344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97344 Ave neighs/atom = 450.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3860766941611517566 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3860766941611517566 7.3860766941611517566 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3860766941611517566 7.3860766941611517566 y final -8.5297876680758371037 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3860766941611517566 7.3860766941611517566 y final -8.5297876680758371037 8.5297876680758371037 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3860766941611517566 7.3860766941611517566 y final -8.5297876680758371037 8.5297876680758371037 z final -5.3782034715799627023 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3860766941611517566 7.3860766941611517566 y final -8.5297876680758371037 8.5297876680758371037 z final -5.3782034715799627023 5.3782034715799627023 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3860766941611517566 7.3860766941611517566 y final -8.5297876680758371037 8.5297876680758371037 z final -5.3782034715799627023 5.3782034715799627023 xy final 0.0024021034077303282835 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3860766941611517566 7.3860766941611517566 y final -8.5297876680758371037 8.5297876680758371037 z final -5.3782034715799627023 5.3782034715799627023 xy final 0.0024021034077303282835 xz final 0.0010378072383887108638 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3860766941611517566 7.3860766941611517566 y final -8.5297876680758371037 8.5297876680758371037 z final -5.3782034715799627023 5.3782034715799627023 xy final 0.0024021034077303282835 xz final 0.0010378072383887108638 yz final -8.7874294992541684729e-05 remap Changing box ... triclinic box = (-7.3860767 -8.5276616 -5.3768629) to (7.3860767 8.5276616 5.3768629) with tilt (0.0024015047 0.0010375486 -8.7852392e-05) triclinic box = (-7.3860767 -8.5297877 -5.3768629) to (7.3860767 8.5297877 5.3768629) with tilt (0.0024015047 0.0010375486 -8.7852392e-05) triclinic box = (-7.3860767 -8.5297877 -5.3782035) to (7.3860767 8.5297877 5.3782035) with tilt (0.0024015047 0.0010375486 -8.7852392e-05) triclinic box = (-7.3860767 -8.5297877 -5.3782035) to (7.3860767 8.5297877 5.3782035) with tilt (0.0024021034 0.0010375486 -8.7852392e-05) triclinic box = (-7.3860767 -8.5297877 -5.3782035) to (7.3860767 8.5297877 5.3782035) with tilt (0.0024021034 0.0010378072 -8.7852392e-05) triclinic box = (-7.3860767 -8.5297877 -5.3782035) to (7.3860767 8.5297877 5.3782035) with tilt (0.0024021034 0.0010378072 -8.7874295e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29148065 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022510795 estimated relative force accuracy = 6.779059e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.059012339 -3.8311301 -8790.1278 -8919.9624 -18992.603 -66.051427 -57.771659 -2.9703733 -88.347959 -8675.1816 -8803.3184 -18744.242 -65.18769 -57.016195 -2.9315305 Loop time of 7.81e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97344 ave 97344 max 97344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97344 Ave neighs/atom = 450.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3879176903461383219 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3879176903461383219 7.3879176903461383219 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3879176903461383219 7.3879176903461383219 y final -8.53191373678672349 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3879176903461383219 7.3879176903461383219 y final -8.53191373678672349 8.53191373678672349 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3879176903461383219 7.3879176903461383219 y final -8.53191373678672349 8.53191373678672349 z final -5.3795440008600179382 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3879176903461383219 7.3879176903461383219 y final -8.53191373678672349 8.53191373678672349 z final -5.3795440008600179382 5.3795440008600179382 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3879176903461383219 7.3879176903461383219 y final -8.53191373678672349 8.53191373678672349 z final -5.3795440008600179382 5.3795440008600179382 xy final 0.0024027021373932721561 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3879176903461383219 7.3879176903461383219 y final -8.53191373678672349 8.53191373678672349 z final -5.3795440008600179382 5.3795440008600179382 xy final 0.0024027021373932721561 xz final 0.0010380659141709614943 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3879176903461383219 7.3879176903461383219 y final -8.53191373678672349 8.53191373678672349 z final -5.3795440008600179382 5.3795440008600179382 xy final 0.0024027021373932721561 xz final 0.0010380659141709614943 yz final -8.7896197857694366939e-05 remap Changing box ... triclinic box = (-7.3879177 -8.5297877 -5.3782035) to (7.3879177 8.5297877 5.3782035) with tilt (0.0024021034 0.0010378072 -8.7874295e-05) triclinic box = (-7.3879177 -8.5319137 -5.3782035) to (7.3879177 8.5319137 5.3782035) with tilt (0.0024021034 0.0010378072 -8.7874295e-05) triclinic box = (-7.3879177 -8.5319137 -5.379544) to (7.3879177 8.5319137 5.379544) with tilt (0.0024021034 0.0010378072 -8.7874295e-05) triclinic box = (-7.3879177 -8.5319137 -5.379544) to (7.3879177 8.5319137 5.379544) with tilt (0.0024027021 0.0010378072 -8.7874295e-05) triclinic box = (-7.3879177 -8.5319137 -5.379544) to (7.3879177 8.5319137 5.379544) with tilt (0.0024027021 0.0010380659 -8.7874295e-05) triclinic box = (-7.3879177 -8.5319137 -5.379544) to (7.3879177 8.5319137 5.379544) with tilt (0.0024027021 0.0010380659 -8.7896198e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29146819 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022526196 estimated relative force accuracy = 6.783697e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.063914074 -3.8310557 -9616.5921 -9746.39 -19830.423 -66.018919 -57.76807 -2.9744374 -88.346243 -9490.8385 -9618.939 -19571.105 -65.155607 -57.012652 -2.9355415 Loop time of 1.092e-06 on 1 procs for 0 steps with 216 atoms 274.7% 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 | | 1.092e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97248 ave 97248 max 97248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97248 Ave neighs/atom = 450.22222 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.389758686531123999 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.389758686531123999 7.389758686531123999 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.389758686531123999 7.389758686531123999 y final -8.5340398054976116526 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.389758686531123999 7.389758686531123999 y final -8.5340398054976116526 8.5340398054976116526 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.389758686531123999 7.389758686531123999 y final -8.5340398054976116526 8.5340398054976116526 z final -5.3808845301400731742 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.389758686531123999 7.389758686531123999 y final -8.5340398054976116526 8.5340398054976116526 z final -5.3808845301400731742 5.3808845301400731742 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.389758686531123999 7.389758686531123999 y final -8.5340398054976116526 8.5340398054976116526 z final -5.3808845301400731742 5.3808845301400731742 xy final 0.0024033008670562160287 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.389758686531123999 7.389758686531123999 y final -8.5340398054976116526 8.5340398054976116526 z final -5.3808845301400731742 5.3808845301400731742 xy final 0.0024033008670562160287 xz final 0.0010383245899532119079 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.389758686531123999 7.389758686531123999 y final -8.5340398054976116526 8.5340398054976116526 z final -5.3808845301400731742 5.3808845301400731742 xy final 0.0024033008670562160287 xz final 0.0010383245899532119079 yz final -8.7918100722847049148e-05 remap Changing box ... triclinic box = (-7.3897587 -8.5319137 -5.379544) to (7.3897587 8.5319137 5.379544) with tilt (0.0024027021 0.0010380659 -8.7896198e-05) triclinic box = (-7.3897587 -8.5340398 -5.379544) to (7.3897587 8.5340398 5.379544) with tilt (0.0024027021 0.0010380659 -8.7896198e-05) triclinic box = (-7.3897587 -8.5340398 -5.3808845) to (7.3897587 8.5340398 5.3808845) with tilt (0.0024027021 0.0010380659 -8.7896198e-05) triclinic box = (-7.3897587 -8.5340398 -5.3808845) to (7.3897587 8.5340398 5.3808845) with tilt (0.0024033009 0.0010380659 -8.7896198e-05) triclinic box = (-7.3897587 -8.5340398 -5.3808845) to (7.3897587 8.5340398 5.3808845) with tilt (0.0024033009 0.0010383246 -8.7896198e-05) triclinic box = (-7.3897587 -8.5340398 -5.3808845) to (7.3897587 8.5340398 5.3808845) with tilt (0.0024033009 0.0010383246 -8.7918101e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29145573 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022541606 estimated relative force accuracy = 6.7883377e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.06881609 -3.8309766 -10442.162 -10572.035 -20667.29 -66.051929 -57.785324 -2.9786183 -88.344419 -10305.613 -10433.788 -20397.029 -65.188185 -57.029681 -2.9396677 Loop time of 7.92e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97200 ave 97200 max 97200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97200 Ave neighs/atom = 450 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3915996827161087879 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3915996827161087879 7.3915996827161087879 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3915996827161087879 7.3915996827161087879 y final -8.5361658742084962626 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3915996827161087879 7.3915996827161087879 y final -8.5361658742084962626 8.5361658742084962626 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3915996827161087879 7.3915996827161087879 y final -8.5361658742084962626 8.5361658742084962626 z final -5.382225059420127522 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3915996827161087879 7.3915996827161087879 y final -8.5361658742084962626 8.5361658742084962626 z final -5.382225059420127522 5.382225059420127522 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3915996827161087879 7.3915996827161087879 y final -8.5361658742084962626 8.5361658742084962626 z final -5.382225059420127522 5.382225059420127522 xy final 0.0024038995967191594677 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3915996827161087879 7.3915996827161087879 y final -8.5361658742084962626 8.5361658742084962626 z final -5.382225059420127522 5.382225059420127522 xy final 0.0024038995967191594677 xz final 0.0010385832657354623215 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3915996827161087879 7.3915996827161087879 y final -8.5361658742084962626 8.5361658742084962626 z final -5.382225059420127522 5.382225059420127522 xy final 0.0024038995967191594677 xz final 0.0010385832657354623215 yz final -8.7940003587999717805e-05 remap Changing box ... triclinic box = (-7.3915997 -8.5340398 -5.3808845) to (7.3915997 8.5340398 5.3808845) with tilt (0.0024033009 0.0010383246 -8.7918101e-05) triclinic box = (-7.3915997 -8.5361659 -5.3808845) to (7.3915997 8.5361659 5.3808845) with tilt (0.0024033009 0.0010383246 -8.7918101e-05) triclinic box = (-7.3915997 -8.5361659 -5.3822251) to (7.3915997 8.5361659 5.3822251) with tilt (0.0024033009 0.0010383246 -8.7918101e-05) triclinic box = (-7.3915997 -8.5361659 -5.3822251) to (7.3915997 8.5361659 5.3822251) with tilt (0.0024038996 0.0010383246 -8.7918101e-05) triclinic box = (-7.3915997 -8.5361659 -5.3822251) to (7.3915997 8.5361659 5.3822251) with tilt (0.0024038996 0.0010385833 -8.7918101e-05) triclinic box = (-7.3915997 -8.5361659 -5.3822251) to (7.3915997 8.5361659 5.3822251) with tilt (0.0024038996 0.0010385833 -8.7940004e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29144327 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022557025 estimated relative force accuracy = 6.792981e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.073718523 -3.830893 -11267.003 -11396.906 -21503.345 -66.059349 -57.796999 -2.9784643 -88.342492 -11119.668 -11247.872 -21222.152 -65.195508 -57.041203 -2.9395157 Loop time of 6.71e-07 on 1 procs for 0 steps with 216 atoms 298.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97200 ave 97200 max 97200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97200 Ave neighs/atom = 450 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3934406789010944649 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3934406789010944649 7.3934406789010944649 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3934406789010944649 7.3934406789010944649 y final -8.5382919429193826488 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3934406789010944649 7.3934406789010944649 y final -8.5382919429193826488 8.5382919429193826488 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3934406789010944649 7.3934406789010944649 y final -8.5382919429193826488 8.5382919429193826488 z final -5.383565588700182758 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3934406789010944649 7.3934406789010944649 y final -8.5382919429193826488 8.5382919429193826488 z final -5.383565588700182758 5.383565588700182758 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3934406789010944649 7.3934406789010944649 y final -8.5382919429193826488 8.5382919429193826488 z final -5.383565588700182758 5.383565588700182758 xy final 0.002404498326382103774 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3934406789010944649 7.3934406789010944649 y final -8.5382919429193826488 8.5382919429193826488 z final -5.383565588700182758 5.383565588700182758 xy final 0.002404498326382103774 xz final 0.0010388419415177127351 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3934406789010944649 7.3934406789010944649 y final -8.5382919429193826488 8.5382919429193826488 z final -5.383565588700182758 5.383565588700182758 xy final 0.002404498326382103774 xz final 0.0010388419415177127351 yz final -8.7961906453152400014e-05 remap Changing box ... triclinic box = (-7.3934407 -8.5361659 -5.3822251) to (7.3934407 8.5361659 5.3822251) with tilt (0.0024038996 0.0010385833 -8.7940004e-05) triclinic box = (-7.3934407 -8.5382919 -5.3822251) to (7.3934407 8.5382919 5.3822251) with tilt (0.0024038996 0.0010385833 -8.7940004e-05) triclinic box = (-7.3934407 -8.5382919 -5.3835656) to (7.3934407 8.5382919 5.3835656) with tilt (0.0024038996 0.0010385833 -8.7940004e-05) triclinic box = (-7.3934407 -8.5382919 -5.3835656) to (7.3934407 8.5382919 5.3835656) with tilt (0.0024044983 0.0010385833 -8.7940004e-05) triclinic box = (-7.3934407 -8.5382919 -5.3835656) to (7.3934407 8.5382919 5.3835656) with tilt (0.0024044983 0.0010388419 -8.7940004e-05) triclinic box = (-7.3934407 -8.5382919 -5.3835656) to (7.3934407 8.5382919 5.3835656) with tilt (0.0024044983 0.0010388419 -8.7961906e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29143081 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022572452 estimated relative force accuracy = 6.797627e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.078621572 -3.8308041 -12090.931 -12220.846 -22338.421 -66.056866 -57.831027 -2.9721695 -88.340442 -11932.821 -12061.037 -22046.308 -65.193058 -57.074786 -2.9333032 Loop time of 6.61e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97200 ave 97200 max 97200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97200 Ave neighs/atom = 450 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.395281675086080142 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.395281675086080142 7.395281675086080142 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.395281675086080142 7.395281675086080142 y final -8.5404180116302708115 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.395281675086080142 7.395281675086080142 y final -8.5404180116302708115 8.5404180116302708115 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.395281675086080142 7.395281675086080142 y final -8.5404180116302708115 8.5404180116302708115 z final -5.3849061179802379939 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.395281675086080142 7.395281675086080142 y final -8.5404180116302708115 8.5404180116302708115 z final -5.3849061179802379939 5.3849061179802379939 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.395281675086080142 7.395281675086080142 y final -8.5404180116302708115 8.5404180116302708115 z final -5.3849061179802379939 5.3849061179802379939 xy final 0.0024050970560450476467 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.395281675086080142 7.395281675086080142 y final -8.5404180116302708115 8.5404180116302708115 z final -5.3849061179802379939 5.3849061179802379939 xy final 0.0024050970560450476467 xz final 0.0010391006172999631488 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.395281675086080142 7.395281675086080142 y final -8.5404180116302708115 8.5404180116302708115 z final -5.3849061179802379939 5.3849061179802379939 xy final 0.0024050970560450476467 xz final 0.0010391006172999631488 yz final -8.7983809318305095776e-05 remap Changing box ... triclinic box = (-7.3952817 -8.5382919 -5.3835656) to (7.3952817 8.5382919 5.3835656) with tilt (0.0024044983 0.0010388419 -8.7961906e-05) triclinic box = (-7.3952817 -8.540418 -5.3835656) to (7.3952817 8.540418 5.3835656) with tilt (0.0024044983 0.0010388419 -8.7961906e-05) triclinic box = (-7.3952817 -8.540418 -5.3849061) to (7.3952817 8.540418 5.3849061) with tilt (0.0024044983 0.0010388419 -8.7961906e-05) triclinic box = (-7.3952817 -8.540418 -5.3849061) to (7.3952817 8.540418 5.3849061) with tilt (0.0024050971 0.0010388419 -8.7961906e-05) triclinic box = (-7.3952817 -8.540418 -5.3849061) to (7.3952817 8.540418 5.3849061) with tilt (0.0024050971 0.0010391006 -8.7961906e-05) triclinic box = (-7.3952817 -8.540418 -5.3849061) to (7.3952817 8.540418 5.3849061) with tilt (0.0024050971 0.0010391006 -8.7983809e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29141835 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022587889 estimated relative force accuracy = 6.8022757e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.083524598 -3.8307102 -12913.959 -13043.913 -23172.734 -66.06058 -57.847894 -2.977436 -88.338278 -12745.087 -12873.341 -22869.71 -65.196724 -57.091432 -2.9385009 Loop time of 7.71e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97200 ave 97200 max 97200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97200 Ave neighs/atom = 450 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3971226712710649309 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3971226712710649309 7.3971226712710649309 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3971226712710649309 7.3971226712710649309 y final -8.5425440803411554214 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3971226712710649309 7.3971226712710649309 y final -8.5425440803411554214 8.5425440803411554214 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3971226712710649309 7.3971226712710649309 y final -8.5425440803411554214 8.5425440803411554214 z final -5.3862466472602914536 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3971226712710649309 7.3971226712710649309 y final -8.5425440803411554214 8.5425440803411554214 z final -5.3862466472602914536 5.3862466472602914536 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3971226712710649309 7.3971226712710649309 y final -8.5425440803411554214 8.5425440803411554214 z final -5.3862466472602914536 5.3862466472602914536 xy final 0.0024056957857079910856 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3971226712710649309 7.3971226712710649309 y final -8.5425440803411554214 8.5425440803411554214 z final -5.3862466472602914536 5.3862466472602914536 xy final 0.0024056957857079910856 xz final 0.0010393592930822135624 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3971226712710649309 7.3971226712710649309 y final -8.5425440803411554214 8.5425440803411554214 z final -5.3862466472602914536 5.3862466472602914536 xy final 0.0024056957857079910856 xz final 0.0010393592930822135624 yz final -8.8005712183457750881e-05 remap Changing box ... triclinic box = (-7.3971227 -8.540418 -5.3849061) to (7.3971227 8.540418 5.3849061) with tilt (0.0024050971 0.0010391006 -8.7983809e-05) triclinic box = (-7.3971227 -8.5425441 -5.3849061) to (7.3971227 8.5425441 5.3849061) with tilt (0.0024050971 0.0010391006 -8.7983809e-05) triclinic box = (-7.3971227 -8.5425441 -5.3862466) to (7.3971227 8.5425441 5.3862466) with tilt (0.0024050971 0.0010391006 -8.7983809e-05) triclinic box = (-7.3971227 -8.5425441 -5.3862466) to (7.3971227 8.5425441 5.3862466) with tilt (0.0024056958 0.0010391006 -8.7983809e-05) triclinic box = (-7.3971227 -8.5425441 -5.3862466) to (7.3971227 8.5425441 5.3862466) with tilt (0.0024056958 0.0010393593 -8.7983809e-05) triclinic box = (-7.3971227 -8.5425441 -5.3862466) to (7.3971227 8.5425441 5.3862466) with tilt (0.0024056958 0.0010393593 -8.8005712e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29140589 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022603334 estimated relative force accuracy = 6.806927e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.088426684 -3.8306078 -13734.911 -13864.047 -24006.05 -65.405143 -57.962327 -2.9165493 -88.335914 -13555.303 -13682.75 -23692.129 -64.549858 -57.204369 -2.8784104 Loop time of 7.11e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97200 ave 97200 max 97200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97200 Ave neighs/atom = 450 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.398963667456050608 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.398963667456050608 7.398963667456050608 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.398963667456050608 7.398963667456050608 y final -8.5446701490520418076 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.398963667456050608 7.398963667456050608 y final -8.5446701490520418076 8.5446701490520418076 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.398963667456050608 7.398963667456050608 y final -8.5446701490520418076 8.5446701490520418076 z final -5.3875871765403466895 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.398963667456050608 7.398963667456050608 y final -8.5446701490520418076 8.5446701490520418076 z final -5.3875871765403466895 5.3875871765403466895 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.398963667456050608 7.398963667456050608 y final -8.5446701490520418076 8.5446701490520418076 z final -5.3875871765403466895 5.3875871765403466895 xy final 0.0024062945153709349583 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.398963667456050608 7.398963667456050608 y final -8.5446701490520418076 8.5446701490520418076 z final -5.3875871765403466895 5.3875871765403466895 xy final 0.0024062945153709349583 xz final 0.001039617968864463976 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.398963667456050608 7.398963667456050608 y final -8.5446701490520418076 8.5446701490520418076 z final -5.3875871765403466895 5.3875871765403466895 xy final 0.0024062945153709349583 xz final 0.001039617968864463976 yz final -8.802761504861043309e-05 remap Changing box ... triclinic box = (-7.3989637 -8.5425441 -5.3862466) to (7.3989637 8.5425441 5.3862466) with tilt (0.0024056958 0.0010393593 -8.8005712e-05) triclinic box = (-7.3989637 -8.5446701 -5.3862466) to (7.3989637 8.5446701 5.3862466) with tilt (0.0024056958 0.0010393593 -8.8005712e-05) triclinic box = (-7.3989637 -8.5446701 -5.3875872) to (7.3989637 8.5446701 5.3875872) with tilt (0.0024056958 0.0010393593 -8.8005712e-05) triclinic box = (-7.3989637 -8.5446701 -5.3875872) to (7.3989637 8.5446701 5.3875872) with tilt (0.0024062945 0.0010393593 -8.8005712e-05) triclinic box = (-7.3989637 -8.5446701 -5.3875872) to (7.3989637 8.5446701 5.3875872) with tilt (0.0024062945 0.001039618 -8.8005712e-05) triclinic box = (-7.3989637 -8.5446701 -5.3875872) to (7.3989637 8.5446701 5.3875872) with tilt (0.0024062945 0.001039618 -8.8027615e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29139343 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022618789 estimated relative force accuracy = 6.811581e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.093331448 -3.8305022 -14554.929 -14684.969 -24838.519 -66.100593 -57.898023 -2.9666854 -88.33348 -14364.598 -14492.937 -24513.713 -65.236213 -57.140906 -2.9278908 Loop time of 7.21e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97200 ave 97200 max 97200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97200 Ave neighs/atom = 450 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4008046636410345087 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4008046636410345087 7.4008046636410345087 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4008046636410345087 7.4008046636410345087 y final -8.5467962177629281939 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4008046636410345087 7.4008046636410345087 y final -8.5467962177629281939 8.5467962177629281939 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4008046636410345087 7.4008046636410345087 y final -8.5467962177629281939 8.5467962177629281939 z final -5.3889277058204010373 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4008046636410345087 7.4008046636410345087 y final -8.5467962177629281939 8.5467962177629281939 z final -5.3889277058204010373 5.3889277058204010373 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4008046636410345087 7.4008046636410345087 y final -8.5467962177629281939 8.5467962177629281939 z final -5.3889277058204010373 5.3889277058204010373 xy final 0.0024068932450338783972 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4008046636410345087 7.4008046636410345087 y final -8.5467962177629281939 8.5467962177629281939 z final -5.3889277058204010373 5.3889277058204010373 xy final 0.0024068932450338783972 xz final 0.0010398766446467143897 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4008046636410345087 7.4008046636410345087 y final -8.5467962177629281939 8.5467962177629281939 z final -5.3889277058204010373 5.3889277058204010373 xy final 0.0024068932450338783972 xz final 0.0010398766446467143897 yz final -8.8049517913763101747e-05 remap Changing box ... triclinic box = (-7.4008047 -8.5446701 -5.3875872) to (7.4008047 8.5446701 5.3875872) with tilt (0.0024062945 0.001039618 -8.8027615e-05) triclinic box = (-7.4008047 -8.5467962 -5.3875872) to (7.4008047 8.5467962 5.3875872) with tilt (0.0024062945 0.001039618 -8.8027615e-05) triclinic box = (-7.4008047 -8.5467962 -5.3889277) to (7.4008047 8.5467962 5.3889277) with tilt (0.0024062945 0.001039618 -8.8027615e-05) triclinic box = (-7.4008047 -8.5467962 -5.3889277) to (7.4008047 8.5467962 5.3889277) with tilt (0.0024068932 0.001039618 -8.8027615e-05) triclinic box = (-7.4008047 -8.5467962 -5.3889277) to (7.4008047 8.5467962 5.3889277) with tilt (0.0024068932 0.0010398766 -8.8027615e-05) triclinic box = (-7.4008047 -8.5467962 -5.3889277) to (7.4008047 8.5467962 5.3889277) with tilt (0.0024068932 0.0010398766 -8.8049518e-05) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29138097 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022634252 estimated relative force accuracy = 6.8162376e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.098233954 -3.8303889 -15374.768 -15504.776 -25667.021 -66.062147 -57.87941 -2.9819861 -88.330866 -15173.716 -15302.025 -25331.38 -65.19827 -57.122536 -2.9429914 Loop time of 8.81e-07 on 1 procs for 0 steps with 216 atoms 340.5% 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 | | 8.81e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97056 ave 97056 max 97056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97056 Ave neighs/atom = 449.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop print "=============== Isotropic scan result =========================" =============== Isotropic scan result ========================= print "Minumum pressure ${minpress} found at scale ${argminscale} at step number ${argminstep}" Minumum pressure 317.02350217153554013 found at scale 0.99924999999999997158 at step number -3 change_box all x final $(v_argminscale*v_xlo_orig) $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.3584617513863728178 $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.3584617513863728178 7.3584617513863728178 y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.3584617513863728178 7.3584617513863728178 y final -8.497896637412543086 $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.3584617513863728178 7.3584617513863728178 y final -8.497896637412543086 8.497896637412543086 z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.3584617513863728178 7.3584617513863728178 y final -8.497896637412543086 8.497896637412543086 z final -5.3580955323791403799 $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.3584617513863728178 7.3584617513863728178 y final -8.497896637412543086 8.497896637412543086 z final -5.3580955323791403799 5.3580955323791403799 xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.3584617513863728178 7.3584617513863728178 y final -8.497896637412543086 8.497896637412543086 z final -5.3580955323791403799 5.3580955323791403799 xy final 0.0023931224627861723622 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.3584617513863728178 7.3584617513863728178 y final -8.497896637412543086 8.497896637412543086 z final -5.3580955323791403799 5.3580955323791403799 xy final 0.0023931224627861723622 xz final 0.0010339271016549546594 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.3584617513863728178 7.3584617513863728178 y final -8.497896637412543086 8.497896637412543086 z final -5.3580955323791403799 5.3580955323791403799 xy final 0.0023931224627861723622 xz final 0.0010339271016549546594 yz final -8.7545752015251532903e-05 remap Changing box ... triclinic box = (-7.3584618 -8.5467962 -5.3889277) to (7.3584618 8.5467962 5.3889277) with tilt (0.0024068932 0.0010398766 -8.8049518e-05) triclinic box = (-7.3584618 -8.4978966 -5.3889277) to (7.3584618 8.4978966 5.3889277) with tilt (0.0024068932 0.0010398766 -8.8049518e-05) triclinic box = (-7.3584618 -8.4978966 -5.3580955) to (7.3584618 8.4978966 5.3580955) with tilt (0.0024068932 0.0010398766 -8.8049518e-05) triclinic box = (-7.3584618 -8.4978966 -5.3580955) to (7.3584618 8.4978966 5.3580955) with tilt (0.0023931225 0.0010398766 -8.8049518e-05) triclinic box = (-7.3584618 -8.4978966 -5.3580955) to (7.3584618 8.4978966 5.3580955) with tilt (0.0023931225 0.0010339271 -8.8049518e-05) triclinic box = (-7.3584618 -8.4978966 -5.3580955) to (7.3584618 8.4978966 5.3580955) with tilt (0.0023931225 0.0010339271 -8.7545752e-05) # Set boundary conditions to be stress-free in the x,y,z directions fix 1 all box/relax tri 0.0 fix 2 all setforce 0.0 0.0 0.0 min_style cg #min_modify line backtrack minimize 1.0e-10 $(1.0e-10*v__u_force) 100000 200000 minimize 1.0e-10 2.3060548012069497713e-09 100000 200000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29166772 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022280837 estimated relative force accuracy = 6.7098078e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.91 | 15.91 | 15.91 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0 -3.8316708 3706.7277 3577.4185 -6320.474 -65.918853 -57.46749 -2.9733669 -88.360429 3658.2558 3530.6376 -6237.8229 -65.05685 -56.716003 -2.934485 184 0 -3.8317383 2617.3151 2532.0347 -4582.1676 -55.003675 -35.568478 -2.6374125 -88.361985 2583.0892 2498.9239 -4522.2478 -54.284406 -35.103359 -2.6029237 Loop time of 0.348735 on 1 procs for 17 steps with 216 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 = -88.3604288876123 -88.3619850013952 -88.3619850013952 Force two-norm initial, final = 314.5968 225.94472 Force max component initial, final = 243.84184 176.98407 Final line search alpha, max atom move = 3.4486242e-11 6.1035156e-09 Iterations, force evaluations = 17 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1528 | 0.1528 | 0.1528 | 0.0 | 43.81 Bond | 0.006151 | 0.006151 | 0.006151 | 0.0 | 1.76 Kspace | 0.064351 | 0.064351 | 0.064351 | 0.0 | 18.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015664 | 0.0015664 | 0.0015664 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.0891e-05 | 8.0891e-05 | 8.0891e-05 | 0.0 | 0.02 Other | | 0.1238 | | | 35.50 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98376 ave 98376 max 98376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98376 Ave neighs/atom = 455.44444 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 unfix 2 min_style fire min_modify integrator verlet tmax 2.0 tmin 0.0 minimize 0.0 $(v_ftol*v__u_force) 10000 700000 minimize 0.0 0.2306054801206949556 10000 700000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29166882 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0002227709 estimated relative force accuracy = 6.7086795e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 184 0.020320549 -3.8317383 2617.2997 2532.0181 -4582.1732 -55.004559 -35.567999 -2.6377462 -88.361985 2583.0739 2498.9075 -4522.2533 -54.285279 -35.102886 -2.6032531 246 0.00055694152 -3.8317443 2088.2706 1985.3108 -5913.1929 -58.820831 -44.011533 -2.6076205 -88.362124 2060.9628 1959.3495 -5835.8677 -58.051647 -43.436005 -2.5735214 Loop time of 0.19246 on 1 procs for 62 steps with 216 atoms 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -88.3619850044166 -88.3621232191326 -88.3621239253148 Force two-norm initial, final = 7.4839156 0.19195295 Force max component initial, final = 0.468603 0.012843377 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 62 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13215 | 0.13215 | 0.13215 | 0.0 | 68.66 Bond | 0.0046986 | 0.0046986 | 0.0046986 | 0.0 | 2.44 Kspace | 0.053841 | 0.053841 | 0.053841 | 0.0 | 27.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001312 | 0.001312 | 0.001312 | 0.0 | 0.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004615 | | | 0.24 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98496 ave 98496 max 98496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98496 Ave neighs/atom = 456 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "(${fmax_eVperA}<${ftol}) && ($(abs(v_pxx_bar))<${stol}) && ($(abs(v_pyy_bar))<${stol}) && ($(abs(v_pzz_bar))<${stol}) && ($(abs(v_pxy_bar))<${stol}) && ($(abs(v_pxz_bar))<${stol}) && ($(abs(v_pyz_bar))<${stol})" then "jump SELF break" next num jump SELF minloop print "===========================" =========================== print "Minimization iteration: ${num} " Minimization iteration: 3 print "===========================" =========================== # Perform an isotropic energy scan variable xlo_orig string $(xlo) variable xlo_orig string -7.3628111123155095541 variable xhi_orig string $(xhi) variable xhi_orig string 7.3628111123155095541 variable ylo_orig string $(ylo) variable ylo_orig string -8.5027484349615249926 variable yhi_orig string $(yhi) variable yhi_orig string 8.5027484349615249926 variable zlo_orig string $(zlo) variable zlo_orig string -5.352626769150950814 variable zhi_orig string $(zhi) variable zhi_orig string 5.352626769150950814 variable xy_orig string $(xy) variable xy_orig string 0.0022490099996293577526 variable xz_orig string $(xz) variable xz_orig string 0.00085862055496551531724 variable yz_orig string $(yz) variable yz_orig string -0.00010230265691593631806 variable minpress string 1e99 variable currscale equal 1+v_scalestep*(v_stepnum) variable stepnum loop -20 20 variable scalestep string 2.5e-4 label startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3259970567539323127 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3259970567539323127 7.3259970567539323127 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3259970567539323127 7.3259970567539323127 y final -8.4602346927867166926 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3259970567539323127 7.3259970567539323127 y final -8.4602346927867166926 8.4602346927867166926 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3259970567539323127 7.3259970567539323127 y final -8.4602346927867166926 8.4602346927867166926 z final -5.3258636353051960199 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3259970567539323127 7.3259970567539323127 y final -8.4602346927867166926 8.4602346927867166926 z final -5.3258636353051960199 5.3258636353051960199 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3259970567539323127 7.3259970567539323127 y final -8.4602346927867166926 8.4602346927867166926 z final -5.3258636353051960199 5.3258636353051960199 xy final 0.0022377649496312110658 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3259970567539323127 7.3259970567539323127 y final -8.4602346927867166926 8.4602346927867166926 z final -5.3258636353051960199 5.3258636353051960199 xy final 0.0022377649496312110658 xz final 0.00085432745219068777481 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3259970567539323127 7.3259970567539323127 y final -8.4602346927867166926 8.4602346927867166926 z final -5.3258636353051960199 5.3258636353051960199 xy final 0.0022377649496312110658 xz final 0.00085432745219068777481 yz final -0.00010179114363135663369 remap Changing box ... triclinic box = (-7.3259971 -8.5027484 -5.3526268) to (7.3259971 8.5027484 5.3526268) with tilt (0.00224901 0.00085862055 -0.00010230266) triclinic box = (-7.3259971 -8.4602347 -5.3526268) to (7.3259971 8.4602347 5.3526268) with tilt (0.00224901 0.00085862055 -0.00010230266) triclinic box = (-7.3259971 -8.4602347 -5.3258636) to (7.3259971 8.4602347 5.3258636) with tilt (0.00224901 0.00085862055 -0.00010230266) triclinic box = (-7.3259971 -8.4602347 -5.3258636) to (7.3259971 8.4602347 5.3258636) with tilt (0.0022377649 0.00085862055 -0.00010230266) triclinic box = (-7.3259971 -8.4602347 -5.3258636) to (7.3259971 8.4602347 5.3258636) with tilt (0.0022377649 0.00085432745 -0.00010230266) triclinic box = (-7.3259971 -8.4602347 -5.3258636) to (7.3259971 8.4602347 5.3258636) with tilt (0.0022377649 0.00085432745 -0.00010179114) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29191839 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00021973838 estimated relative force accuracy = 6.6173562e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.098044775 -3.8308549 19055.458 18952.927 11280.347 -58.721278 -43.726438 -2.6205177 -88.341613 18806.275 18705.084 11132.837 -57.953395 -43.154639 -2.5862499 Loop time of 8.22e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102528 ave 102528 max 102528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102528 Ave neighs/atom = 474.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 16214.732127979783399 variable argminscale string $(v_currscale) variable argminscale string 0.99499999999999999556 variable argminstep string $(v_stepnum) variable argminstep string -20 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.327837759532010331 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.327837759532010331 7.327837759532010331 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.327837759532010331 7.327837759532010331 y final -8.4623603798954576405 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.327837759532010331 7.327837759532010331 y final -8.4623603798954576405 8.4623603798954576405 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.327837759532010331 7.327837759532010331 y final -8.4623603798954576405 8.4623603798954576405 z final -5.3272017919974832267 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.327837759532010331 7.327837759532010331 y final -8.4623603798954576405 8.4623603798954576405 z final -5.3272017919974832267 5.3272017919974832267 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.327837759532010331 7.327837759532010331 y final -8.4623603798954576405 8.4623603798954576405 z final -5.3272017919974832267 5.3272017919974832267 xy final 0.0022383272021311182917 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.327837759532010331 7.327837759532010331 y final -8.4623603798954576405 8.4623603798954576405 z final -5.3272017919974832267 5.3272017919974832267 xy final 0.0022383272021311182917 xz final 0.00085454210732942910856 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.327837759532010331 7.327837759532010331 y final -8.4623603798954576405 8.4623603798954576405 z final -5.3272017919974832267 5.3272017919974832267 xy final 0.0022383272021311182917 xz final 0.00085454210732942910856 yz final -0.00010181671929558562062 remap Changing box ... triclinic box = (-7.3278378 -8.4602347 -5.3258636) to (7.3278378 8.4602347 5.3258636) with tilt (0.0022377649 0.00085432745 -0.00010179114) triclinic box = (-7.3278378 -8.4623604 -5.3258636) to (7.3278378 8.4623604 5.3258636) with tilt (0.0022377649 0.00085432745 -0.00010179114) triclinic box = (-7.3278378 -8.4623604 -5.3272018) to (7.3278378 8.4623604 5.3272018) with tilt (0.0022377649 0.00085432745 -0.00010179114) triclinic box = (-7.3278378 -8.4623604 -5.3272018) to (7.3278378 8.4623604 5.3272018) with tilt (0.0022383272 0.00085432745 -0.00010179114) triclinic box = (-7.3278378 -8.4623604 -5.3272018) to (7.3278378 8.4623604 5.3272018) with tilt (0.0022383272 0.00085454211 -0.00010179114) triclinic box = (-7.3278378 -8.4623604 -5.3272018) to (7.3278378 8.4623604 5.3272018) with tilt (0.0022383272 0.00085454211 -0.00010181672) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2919059 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00021988917 estimated relative force accuracy = 6.6218972e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.093154202 -3.8309469 18198.286 18095.762 10411.624 -58.698082 -43.750906 -2.6108321 -88.343734 17960.312 17859.128 10275.474 -57.930502 -43.178787 -2.5766909 Loop time of 7.92e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102384 ave 102384 max 102384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102384 Ave neighs/atom = 474 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 15364.971548996794809 variable argminscale string $(v_currscale) variable argminscale string 0.99524999999999996803 variable argminstep string $(v_stepnum) variable argminstep string -19 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3296784623100901257 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3296784623100901257 7.3296784623100901257 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3296784623100901257 7.3296784623100901257 y final -8.4644860670041985884 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3296784623100901257 7.3296784623100901257 y final -8.4644860670041985884 8.4644860670041985884 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3296784623100901257 7.3296784623100901257 y final -8.4644860670041985884 8.4644860670041985884 z final -5.3285399486897722099 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3296784623100901257 7.3296784623100901257 y final -8.4644860670041985884 8.4644860670041985884 z final -5.3285399486897722099 5.3285399486897722099 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3296784623100901257 7.3296784623100901257 y final -8.4644860670041985884 8.4644860670041985884 z final -5.3285399486897722099 5.3285399486897722099 xy final 0.0022388894546310259513 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3296784623100901257 7.3296784623100901257 y final -8.4644860670041985884 8.4644860670041985884 z final -5.3285399486897722099 5.3285399486897722099 xy final 0.0022388894546310259513 xz final 0.00085475676246817055073 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3296784623100901257 7.3296784623100901257 y final -8.4644860670041985884 8.4644860670041985884 z final -5.3285399486897722099 5.3285399486897722099 xy final 0.0022388894546310259513 xz final 0.00085475676246817055073 yz final -0.00010184229495981460755 remap Changing box ... triclinic box = (-7.3296785 -8.4623604 -5.3272018) to (7.3296785 8.4623604 5.3272018) with tilt (0.0022383272 0.00085454211 -0.00010181672) triclinic box = (-7.3296785 -8.4644861 -5.3272018) to (7.3296785 8.4644861 5.3272018) with tilt (0.0022383272 0.00085454211 -0.00010181672) triclinic box = (-7.3296785 -8.4644861 -5.3285399) to (7.3296785 8.4644861 5.3285399) with tilt (0.0022383272 0.00085454211 -0.00010181672) triclinic box = (-7.3296785 -8.4644861 -5.3285399) to (7.3296785 8.4644861 5.3285399) with tilt (0.0022388895 0.00085454211 -0.00010181672) triclinic box = (-7.3296785 -8.4644861 -5.3285399) to (7.3296785 8.4644861 5.3285399) with tilt (0.0022388895 0.00085475676 -0.00010181672) triclinic box = (-7.3296785 -8.4644861 -5.3285399) to (7.3296785 8.4644861 5.3285399) with tilt (0.0022388895 0.00085475676 -0.00010184229) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29189342 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022004005 estimated relative force accuracy = 6.6264408e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.088263068 -3.8310322 17342.304 17239.72 9544.3166 -58.740469 -43.743515 -2.6238053 -88.345702 17115.523 17014.281 9419.5081 -57.972335 -43.171493 -2.5894945 Loop time of 7.32e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102264 ave 102264 max 102264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102264 Ave neighs/atom = 473.44444 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 14516.437352906534215 variable argminscale string $(v_currscale) variable argminscale string 0.99550000000000005151 variable argminstep string $(v_stepnum) variable argminstep string -18 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3315191650881690322 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3315191650881690322 7.3315191650881690322 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3315191650881690322 7.3315191650881690322 y final -8.4666117541129395363 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3315191650881690322 7.3315191650881690322 y final -8.4666117541129395363 8.4666117541129395363 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3315191650881690322 7.3315191650881690322 y final -8.4666117541129395363 8.4666117541129395363 z final -5.3298781053820594167 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3315191650881690322 7.3315191650881690322 y final -8.4666117541129395363 8.4666117541129395363 z final -5.3298781053820594167 5.3298781053820594167 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3315191650881690322 7.3315191650881690322 y final -8.4666117541129395363 8.4666117541129395363 z final -5.3298781053820594167 5.3298781053820594167 xy final 0.0022394517071309331772 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3315191650881690322 7.3315191650881690322 y final -8.4666117541129395363 8.4666117541129395363 z final -5.3298781053820594167 5.3298781053820594167 xy final 0.0022394517071309331772 xz final 0.00085497141760691188449 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3315191650881690322 7.3315191650881690322 y final -8.4666117541129395363 8.4666117541129395363 z final -5.3298781053820594167 5.3298781053820594167 xy final 0.0022394517071309331772 xz final 0.00085497141760691188449 yz final -0.00010186787062404359448 remap Changing box ... triclinic box = (-7.3315192 -8.4644861 -5.3285399) to (7.3315192 8.4644861 5.3285399) with tilt (0.0022388895 0.00085475676 -0.00010184229) triclinic box = (-7.3315192 -8.4666118 -5.3285399) to (7.3315192 8.4666118 5.3285399) with tilt (0.0022388895 0.00085475676 -0.00010184229) triclinic box = (-7.3315192 -8.4666118 -5.3298781) to (7.3315192 8.4666118 5.3298781) with tilt (0.0022388895 0.00085475676 -0.00010184229) triclinic box = (-7.3315192 -8.4666118 -5.3298781) to (7.3315192 8.4666118 5.3298781) with tilt (0.0022394517 0.00085475676 -0.00010184229) triclinic box = (-7.3315192 -8.4666118 -5.3298781) to (7.3315192 8.4666118 5.3298781) with tilt (0.0022394517 0.00085497142 -0.00010184229) triclinic box = (-7.3315192 -8.4666118 -5.3298781) to (7.3315192 8.4666118 5.3298781) with tilt (0.0022394517 0.00085497142 -0.00010186787) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29188093 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022019102 estimated relative force accuracy = 6.6309871e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.083372097 -3.8311139 16487.033 16384.451 8677.6626 -58.725572 -43.742153 -2.6305287 -88.347587 16271.436 16170.195 8564.1871 -57.957634 -43.170149 -2.59613 Loop time of 5.71e-07 on 1 procs for 0 steps with 216 atoms 350.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102096 ave 102096 max 102096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102096 Ave neighs/atom = 472.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 13668.606208552924727 variable argminscale string $(v_currscale) variable argminscale string 0.99575000000000002398 variable argminstep string $(v_stepnum) variable argminstep string -17 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3333598678662470505 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3333598678662470505 7.3333598678662470505 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3333598678662470505 7.3333598678662470505 y final -8.4687374412216787078 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3333598678662470505 7.3333598678662470505 y final -8.4687374412216787078 8.4687374412216787078 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3333598678662470505 7.3333598678662470505 y final -8.4687374412216787078 8.4687374412216787078 z final -5.3312162620743466235 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3333598678662470505 7.3333598678662470505 y final -8.4687374412216787078 8.4687374412216787078 z final -5.3312162620743466235 5.3312162620743466235 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3333598678662470505 7.3333598678662470505 y final -8.4687374412216787078 8.4687374412216787078 z final -5.3312162620743466235 5.3312162620743466235 xy final 0.0022400139596308404032 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3333598678662470505 7.3333598678662470505 y final -8.4687374412216787078 8.4687374412216787078 z final -5.3312162620743466235 5.3312162620743466235 xy final 0.0022400139596308404032 xz final 0.00085518607274565321824 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3333598678662470505 7.3333598678662470505 y final -8.4687374412216787078 8.4687374412216787078 z final -5.3312162620743466235 5.3312162620743466235 xy final 0.0022400139596308404032 xz final 0.00085518607274565321824 yz final -0.00010189344628827256786 remap Changing box ... triclinic box = (-7.3333599 -8.4666118 -5.3298781) to (7.3333599 8.4666118 5.3298781) with tilt (0.0022394517 0.00085497142 -0.00010186787) triclinic box = (-7.3333599 -8.4687374 -5.3298781) to (7.3333599 8.4687374 5.3298781) with tilt (0.0022394517 0.00085497142 -0.00010186787) triclinic box = (-7.3333599 -8.4687374 -5.3312163) to (7.3333599 8.4687374 5.3312163) with tilt (0.0022394517 0.00085497142 -0.00010186787) triclinic box = (-7.3333599 -8.4687374 -5.3312163) to (7.3333599 8.4687374 5.3312163) with tilt (0.002240014 0.00085497142 -0.00010186787) triclinic box = (-7.3333599 -8.4687374 -5.3312163) to (7.3333599 8.4687374 5.3312163) with tilt (0.002240014 0.00085518607 -0.00010186787) triclinic box = (-7.3333599 -8.4687374 -5.3312163) to (7.3333599 8.4687374 5.3312163) with tilt (0.002240014 0.00085518607 -0.00010189345) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29186845 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022034207 estimated relative force accuracy = 6.635536e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.078480806 -3.8311909 15632.585 15529.948 7811.989 -58.753113 -43.788508 -2.6177316 -88.349362 15428.162 15326.867 7709.8337 -57.984814 -43.215897 -2.5835003 Loop time of 7.11e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102096 ave 102096 max 102096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102096 Ave neighs/atom = 472.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 12821.620743615487299 variable argminscale string $(v_currscale) variable argminscale string 0.99599999999999999645 variable argminstep string $(v_stepnum) variable argminstep string -16 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3352005706443259569 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3352005706443259569 7.3352005706443259569 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3352005706443259569 7.3352005706443259569 y final -8.4708631283304196558 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3352005706443259569 7.3352005706443259569 y final -8.4708631283304196558 8.4708631283304196558 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3352005706443259569 7.3352005706443259569 y final -8.4708631283304196558 8.4708631283304196558 z final -5.3325544187666347185 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3352005706443259569 7.3352005706443259569 y final -8.4708631283304196558 8.4708631283304196558 z final -5.3325544187666347185 5.3325544187666347185 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3352005706443259569 7.3352005706443259569 y final -8.4708631283304196558 8.4708631283304196558 z final -5.3325544187666347185 5.3325544187666347185 xy final 0.0022405762121307476291 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3352005706443259569 7.3352005706443259569 y final -8.4708631283304196558 8.4708631283304196558 z final -5.3325544187666347185 5.3325544187666347185 xy final 0.0022405762121307476291 xz final 0.00085540072788439466041 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3352005706443259569 7.3352005706443259569 y final -8.4708631283304196558 8.4708631283304196558 z final -5.3325544187666347185 5.3325544187666347185 xy final 0.0022405762121307476291 xz final 0.00085540072788439466041 yz final -0.00010191902195250155479 remap Changing box ... triclinic box = (-7.3352006 -8.4687374 -5.3312163) to (7.3352006 8.4687374 5.3312163) with tilt (0.002240014 0.00085518607 -0.00010189345) triclinic box = (-7.3352006 -8.4708631 -5.3312163) to (7.3352006 8.4708631 5.3312163) with tilt (0.002240014 0.00085518607 -0.00010189345) triclinic box = (-7.3352006 -8.4708631 -5.3325544) to (7.3352006 8.4708631 5.3325544) with tilt (0.002240014 0.00085518607 -0.00010189345) triclinic box = (-7.3352006 -8.4708631 -5.3325544) to (7.3352006 8.4708631 5.3325544) with tilt (0.0022405762 0.00085518607 -0.00010189345) triclinic box = (-7.3352006 -8.4708631 -5.3325544) to (7.3352006 8.4708631 5.3325544) with tilt (0.0022405762 0.00085540073 -0.00010189345) triclinic box = (-7.3352006 -8.4708631 -5.3325544) to (7.3352006 8.4708631 5.3325544) with tilt (0.0022405762 0.00085540073 -0.00010191902) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29185596 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022049321 estimated relative force accuracy = 6.6400876e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.073588465 -3.831264 14778.957 14676.298 6947.0083 -58.763469 -43.801683 -2.6139993 -88.351047 14585.696 14484.38 6856.1641 -57.995035 -43.2289 -2.5798167 Loop time of 1.052e-06 on 1 procs for 0 steps with 216 atoms 190.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.052e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102096 ave 102096 max 102096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102096 Ave neighs/atom = 472.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11975.413537977115993 variable argminscale string $(v_currscale) variable argminscale string 0.99624999999999996891 variable argminstep string $(v_stepnum) variable argminstep string -15 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3370412734224057516 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3370412734224057516 7.3370412734224057516 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3370412734224057516 7.3370412734224057516 y final -8.4729888154391606037 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3370412734224057516 7.3370412734224057516 y final -8.4729888154391606037 8.4729888154391606037 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3370412734224057516 7.3370412734224057516 y final -8.4729888154391606037 8.4729888154391606037 z final -5.3338925754589228134 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3370412734224057516 7.3370412734224057516 y final -8.4729888154391606037 8.4729888154391606037 z final -5.3338925754589228134 5.3338925754589228134 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3370412734224057516 7.3370412734224057516 y final -8.4729888154391606037 8.4729888154391606037 z final -5.3338925754589228134 5.3338925754589228134 xy final 0.0022411384646306552887 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3370412734224057516 7.3370412734224057516 y final -8.4729888154391606037 8.4729888154391606037 z final -5.3338925754589228134 5.3338925754589228134 xy final 0.0022411384646306552887 xz final 0.00085561538302313610259 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3370412734224057516 7.3370412734224057516 y final -8.4729888154391606037 8.4729888154391606037 z final -5.3338925754589228134 5.3338925754589228134 xy final 0.0022411384646306552887 xz final 0.00085561538302313610259 yz final -0.00010194459761673054171 remap Changing box ... triclinic box = (-7.3370413 -8.4708631 -5.3325544) to (7.3370413 8.4708631 5.3325544) with tilt (0.0022405762 0.00085540073 -0.00010191902) triclinic box = (-7.3370413 -8.4729888 -5.3325544) to (7.3370413 8.4729888 5.3325544) with tilt (0.0022405762 0.00085540073 -0.00010191902) triclinic box = (-7.3370413 -8.4729888 -5.3338926) to (7.3370413 8.4729888 5.3338926) with tilt (0.0022405762 0.00085540073 -0.00010191902) triclinic box = (-7.3370413 -8.4729888 -5.3338926) to (7.3370413 8.4729888 5.3338926) with tilt (0.0022411385 0.00085540073 -0.00010191902) triclinic box = (-7.3370413 -8.4729888 -5.3338926) to (7.3370413 8.4729888 5.3338926) with tilt (0.0022411385 0.00085561538 -0.00010191902) triclinic box = (-7.3370413 -8.4729888 -5.3338926) to (7.3370413 8.4729888 5.3338926) with tilt (0.0022411385 0.00085561538 -0.0001019446) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29184348 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022064444 estimated relative force accuracy = 6.6446418e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.068696642 -3.8313312 13926.298 13823.608 6083.1522 -58.767167 -43.787625 -2.6212764 -88.352598 13744.188 13642.84 6003.6045 -57.998685 -43.215026 -2.5869987 Loop time of 6.61e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101952 ave 101952 max 101952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101952 Ave neighs/atom = 472 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11130.210734446223796 variable argminscale string $(v_currscale) variable argminscale string 0.9965000000000000524 variable argminstep string $(v_stepnum) variable argminstep string -14 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3388819762004846581 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3388819762004846581 7.3388819762004846581 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3388819762004846581 7.3388819762004846581 y final -8.4751145025478997752 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3388819762004846581 7.3388819762004846581 y final -8.4751145025478997752 8.4751145025478997752 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3388819762004846581 7.3388819762004846581 y final -8.4751145025478997752 8.4751145025478997752 z final -5.3352307321512100202 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3388819762004846581 7.3388819762004846581 y final -8.4751145025478997752 8.4751145025478997752 z final -5.3352307321512100202 5.3352307321512100202 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3388819762004846581 7.3388819762004846581 y final -8.4751145025478997752 8.4751145025478997752 z final -5.3352307321512100202 5.3352307321512100202 xy final 0.0022417007171305625146 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3388819762004846581 7.3388819762004846581 y final -8.4751145025478997752 8.4751145025478997752 z final -5.3352307321512100202 5.3352307321512100202 xy final 0.0022417007171305625146 xz final 0.00085583003816187743634 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3388819762004846581 7.3388819762004846581 y final -8.4751145025478997752 8.4751145025478997752 z final -5.3352307321512100202 5.3352307321512100202 xy final 0.0022417007171305625146 xz final 0.00085583003816187743634 yz final -0.00010197017328095952864 remap Changing box ... triclinic box = (-7.338882 -8.4729888 -5.3338926) to (7.338882 8.4729888 5.3338926) with tilt (0.0022411385 0.00085561538 -0.0001019446) triclinic box = (-7.338882 -8.4751145 -5.3338926) to (7.338882 8.4751145 5.3338926) with tilt (0.0022411385 0.00085561538 -0.0001019446) triclinic box = (-7.338882 -8.4751145 -5.3352307) to (7.338882 8.4751145 5.3352307) with tilt (0.0022411385 0.00085561538 -0.0001019446) triclinic box = (-7.338882 -8.4751145 -5.3352307) to (7.338882 8.4751145 5.3352307) with tilt (0.0022417007 0.00085561538 -0.0001019446) triclinic box = (-7.338882 -8.4751145 -5.3352307) to (7.338882 8.4751145 5.3352307) with tilt (0.0022417007 0.00085583004 -0.0001019446) triclinic box = (-7.338882 -8.4751145 -5.3352307) to (7.338882 8.4751145 5.3352307) with tilt (0.0022417007 0.00085583004 -0.00010197017) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.291831 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022079576 estimated relative force accuracy = 6.6491987e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.063803045 -3.8313888 13076.35 12973.693 5221.4093 -58.73863 -43.814584 -2.6280852 -88.353926 12905.354 12804.04 5153.1303 -57.970521 -43.241632 -2.5937184 Loop time of 8.92e-07 on 1 procs for 0 steps with 216 atoms 112.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99360 ave 99360 max 99360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99360 Ave neighs/atom = 460 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10287.507945136652779 variable argminscale string $(v_currscale) variable argminscale string 0.99675000000000002487 variable argminstep string $(v_stepnum) variable argminstep string -13 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3407226789785626764 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3407226789785626764 7.3407226789785626764 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3407226789785626764 7.3407226789785626764 y final -8.4772401896566407231 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3407226789785626764 7.3407226789785626764 y final -8.4772401896566407231 8.4772401896566407231 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3407226789785626764 7.3407226789785626764 y final -8.4772401896566407231 8.4772401896566407231 z final -5.3365688888434981152 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3407226789785626764 7.3407226789785626764 y final -8.4772401896566407231 8.4772401896566407231 z final -5.3365688888434981152 5.3365688888434981152 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3407226789785626764 7.3407226789785626764 y final -8.4772401896566407231 8.4772401896566407231 z final -5.3365688888434981152 5.3365688888434981152 xy final 0.0022422629696304697405 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3407226789785626764 7.3407226789785626764 y final -8.4772401896566407231 8.4772401896566407231 z final -5.3365688888434981152 5.3365688888434981152 xy final 0.0022422629696304697405 xz final 0.0008560446933006187701 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3407226789785626764 7.3407226789785626764 y final -8.4772401896566407231 8.4772401896566407231 z final -5.3365688888434981152 5.3365688888434981152 xy final 0.0022422629696304697405 xz final 0.0008560446933006187701 yz final -0.00010199574894518851557 remap Changing box ... triclinic box = (-7.3407227 -8.4751145 -5.3352307) to (7.3407227 8.4751145 5.3352307) with tilt (0.0022417007 0.00085583004 -0.00010197017) triclinic box = (-7.3407227 -8.4772402 -5.3352307) to (7.3407227 8.4772402 5.3352307) with tilt (0.0022417007 0.00085583004 -0.00010197017) triclinic box = (-7.3407227 -8.4772402 -5.3365689) to (7.3407227 8.4772402 5.3365689) with tilt (0.0022417007 0.00085583004 -0.00010197017) triclinic box = (-7.3407227 -8.4772402 -5.3365689) to (7.3407227 8.4772402 5.3365689) with tilt (0.002242263 0.00085583004 -0.00010197017) triclinic box = (-7.3407227 -8.4772402 -5.3365689) to (7.3407227 8.4772402 5.3365689) with tilt (0.002242263 0.00085604469 -0.00010197017) triclinic box = (-7.3407227 -8.4772402 -5.3365689) to (7.3407227 8.4772402 5.3365689) with tilt (0.002242263 0.00085604469 -0.00010199575) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29181852 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022094716 estimated relative force accuracy = 6.6537582e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.058909694 -3.8314472 12225.404 12122.671 4359.1765 -58.784895 -43.849746 -2.6084548 -88.355272 12065.535 11964.146 4302.1728 -58.01618 -43.276335 -2.5743447 Loop time of 6.81e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99360 ave 99360 max 99360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99360 Ave neighs/atom = 460 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9443.9514039598725503 variable argminscale string $(v_currscale) variable argminscale string 0.99699999999999999734 variable argminstep string $(v_stepnum) variable argminstep string -12 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3425633817566415829 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3425633817566415829 7.3425633817566415829 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3425633817566415829 7.3425633817566415829 y final -8.4793658767653798947 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3425633817566415829 7.3425633817566415829 y final -8.4793658767653798947 8.4793658767653798947 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3425633817566415829 7.3425633817566415829 y final -8.4793658767653798947 8.4793658767653798947 z final -5.337907045535785322 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3425633817566415829 7.3425633817566415829 y final -8.4793658767653798947 8.4793658767653798947 z final -5.337907045535785322 5.337907045535785322 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3425633817566415829 7.3425633817566415829 y final -8.4793658767653798947 8.4793658767653798947 z final -5.337907045535785322 5.337907045535785322 xy final 0.0022428252221303769665 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3425633817566415829 7.3425633817566415829 y final -8.4793658767653798947 8.4793658767653798947 z final -5.337907045535785322 5.337907045535785322 xy final 0.0022428252221303769665 xz final 0.00085625934843936010385 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3425633817566415829 7.3425633817566415829 y final -8.4793658767653798947 8.4793658767653798947 z final -5.337907045535785322 5.337907045535785322 xy final 0.0022428252221303769665 xz final 0.00085625934843936010385 yz final -0.00010202132460941748895 remap Changing box ... triclinic box = (-7.3425634 -8.4772402 -5.3365689) to (7.3425634 8.4772402 5.3365689) with tilt (0.002242263 0.00085604469 -0.00010199575) triclinic box = (-7.3425634 -8.4793659 -5.3365689) to (7.3425634 8.4793659 5.3365689) with tilt (0.002242263 0.00085604469 -0.00010199575) triclinic box = (-7.3425634 -8.4793659 -5.337907) to (7.3425634 8.4793659 5.337907) with tilt (0.002242263 0.00085604469 -0.00010199575) triclinic box = (-7.3425634 -8.4793659 -5.337907) to (7.3425634 8.4793659 5.337907) with tilt (0.0022428252 0.00085604469 -0.00010199575) triclinic box = (-7.3425634 -8.4793659 -5.337907) to (7.3425634 8.4793659 5.337907) with tilt (0.0022428252 0.00085625935 -0.00010199575) triclinic box = (-7.3425634 -8.4793659 -5.337907) to (7.3425634 8.4793659 5.337907) with tilt (0.0022428252 0.00085625935 -0.00010202132) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29180604 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022109866 estimated relative force accuracy = 6.6583204e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.054016479 -3.8315 11375.419 11272.646 3498.0828 -58.797401 -43.841347 -2.6171312 -88.356491 11226.666 11125.236 3452.3393 -58.028523 -43.268046 -2.5829077 Loop time of 6.41e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99288 ave 99288 max 99288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99288 Ave neighs/atom = 459.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8601.4138557035475969 variable argminscale string $(v_currscale) variable argminscale string 0.9972499999999999698 variable argminstep string $(v_stepnum) variable argminstep string -11 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3444040845347213775 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3444040845347213775 7.3444040845347213775 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3444040845347213775 7.3444040845347213775 y final -8.4814915638741208426 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3444040845347213775 7.3444040845347213775 y final -8.4814915638741208426 8.4814915638741208426 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3444040845347213775 7.3444040845347213775 y final -8.4814915638741208426 8.4814915638741208426 z final -5.339245202228073417 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3444040845347213775 7.3444040845347213775 y final -8.4814915638741208426 8.4814915638741208426 z final -5.339245202228073417 5.339245202228073417 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3444040845347213775 7.3444040845347213775 y final -8.4814915638741208426 8.4814915638741208426 z final -5.339245202228073417 5.339245202228073417 xy final 0.0022433874746302846261 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3444040845347213775 7.3444040845347213775 y final -8.4814915638741208426 8.4814915638741208426 z final -5.339245202228073417 5.339245202228073417 xy final 0.0022433874746302846261 xz final 0.00085647400357810154602 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3444040845347213775 7.3444040845347213775 y final -8.4814915638741208426 8.4814915638741208426 z final -5.339245202228073417 5.339245202228073417 xy final 0.0022433874746302846261 xz final 0.00085647400357810154602 yz final -0.00010204690027364648943 remap Changing box ... triclinic box = (-7.3444041 -8.4793659 -5.337907) to (7.3444041 8.4793659 5.337907) with tilt (0.0022428252 0.00085625935 -0.00010202132) triclinic box = (-7.3444041 -8.4814916 -5.337907) to (7.3444041 8.4814916 5.337907) with tilt (0.0022428252 0.00085625935 -0.00010202132) triclinic box = (-7.3444041 -8.4814916 -5.3392452) to (7.3444041 8.4814916 5.3392452) with tilt (0.0022428252 0.00085625935 -0.00010202132) triclinic box = (-7.3444041 -8.4814916 -5.3392452) to (7.3444041 8.4814916 5.3392452) with tilt (0.0022433875 0.00085625935 -0.00010202132) triclinic box = (-7.3444041 -8.4814916 -5.3392452) to (7.3444041 8.4814916 5.3392452) with tilt (0.0022433875 0.000856474 -0.00010202132) triclinic box = (-7.3444041 -8.4814916 -5.3392452) to (7.3444041 8.4814916 5.3392452) with tilt (0.0022433875 0.000856474 -0.0001020469) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29179356 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022125024 estimated relative force accuracy = 6.6628852e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.049123007 -3.8315476 10526.435 10423.708 2637.9277 -58.754276 -43.842854 -2.6277292 -88.357587 10388.784 10287.4 2603.4322 -57.985962 -43.269532 -2.5933671 Loop time of 6.21e-07 on 1 procs for 0 steps with 216 atoms 322.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99216 ave 99216 max 99216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99216 Ave neighs/atom = 459.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7759.8720221796356782 variable argminscale string $(v_currscale) variable argminscale string 0.99750000000000005329 variable argminstep string $(v_stepnum) variable argminstep string -10 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.346244787312800284 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.346244787312800284 7.346244787312800284 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.346244787312800284 7.346244787312800284 y final -8.4836172509828617905 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.346244787312800284 7.346244787312800284 y final -8.4836172509828617905 8.4836172509828617905 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.346244787312800284 7.346244787312800284 y final -8.4836172509828617905 8.4836172509828617905 z final -5.3405833589203615119 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.346244787312800284 7.346244787312800284 y final -8.4836172509828617905 8.4836172509828617905 z final -5.3405833589203615119 5.3405833589203615119 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.346244787312800284 7.346244787312800284 y final -8.4836172509828617905 8.4836172509828617905 z final -5.3405833589203615119 5.3405833589203615119 xy final 0.002243949727130191852 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.346244787312800284 7.346244787312800284 y final -8.4836172509828617905 8.4836172509828617905 z final -5.3405833589203615119 5.3405833589203615119 xy final 0.002243949727130191852 xz final 0.00085668865871684287978 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.346244787312800284 7.346244787312800284 y final -8.4836172509828617905 8.4836172509828617905 z final -5.3405833589203615119 5.3405833589203615119 xy final 0.002243949727130191852 xz final 0.00085668865871684287978 yz final -0.00010207247593787546281 remap Changing box ... triclinic box = (-7.3462448 -8.4814916 -5.3392452) to (7.3462448 8.4814916 5.3392452) with tilt (0.0022433875 0.000856474 -0.0001020469) triclinic box = (-7.3462448 -8.4836173 -5.3392452) to (7.3462448 8.4836173 5.3392452) with tilt (0.0022433875 0.000856474 -0.0001020469) triclinic box = (-7.3462448 -8.4836173 -5.3405834) to (7.3462448 8.4836173 5.3405834) with tilt (0.0022433875 0.000856474 -0.0001020469) triclinic box = (-7.3462448 -8.4836173 -5.3405834) to (7.3462448 8.4836173 5.3405834) with tilt (0.0022439497 0.000856474 -0.0001020469) triclinic box = (-7.3462448 -8.4836173 -5.3405834) to (7.3462448 8.4836173 5.3405834) with tilt (0.0022439497 0.00085668866 -0.0001020469) triclinic box = (-7.3462448 -8.4836173 -5.3405834) to (7.3462448 8.4836173 5.3405834) with tilt (0.0022439497 0.00085668866 -0.00010207248) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29178108 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022140191 estimated relative force accuracy = 6.6674527e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.044228835 -3.8315906 9678.3318 9575.5434 1778.6104 -58.793413 -43.888226 -2.6098614 -88.358579 9551.7708 9450.3266 1755.352 -58.024588 -43.314311 -2.575733 Loop time of 6.01e-07 on 1 procs for 0 steps with 216 atoms 166.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.01e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99216 ave 99216 max 99216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99216 Ave neighs/atom = 459.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6919.1497983402987302 variable argminscale string $(v_currscale) variable argminscale string 0.99775000000000002576 variable argminstep string $(v_stepnum) variable argminstep string -9 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3480854900908783023 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3480854900908783023 7.3480854900908783023 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3480854900908783023 7.3480854900908783023 y final -8.4857429380916027384 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3480854900908783023 7.3480854900908783023 y final -8.4857429380916027384 8.4857429380916027384 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3480854900908783023 7.3480854900908783023 y final -8.4857429380916027384 8.4857429380916027384 z final -5.3419215156126487187 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3480854900908783023 7.3480854900908783023 y final -8.4857429380916027384 8.4857429380916027384 z final -5.3419215156126487187 5.3419215156126487187 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3480854900908783023 7.3480854900908783023 y final -8.4857429380916027384 8.4857429380916027384 z final -5.3419215156126487187 5.3419215156126487187 xy final 0.0022445119796300990779 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3480854900908783023 7.3480854900908783023 y final -8.4857429380916027384 8.4857429380916027384 z final -5.3419215156126487187 5.3419215156126487187 xy final 0.0022445119796300990779 xz final 0.00085690331385558432195 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3480854900908783023 7.3480854900908783023 y final -8.4857429380916027384 8.4857429380916027384 z final -5.3419215156126487187 5.3419215156126487187 xy final 0.0022445119796300990779 xz final 0.00085690331385558432195 yz final -0.00010209805160210444974 remap Changing box ... triclinic box = (-7.3480855 -8.4836173 -5.3405834) to (7.3480855 8.4836173 5.3405834) with tilt (0.0022439497 0.00085668866 -0.00010207248) triclinic box = (-7.3480855 -8.4857429 -5.3405834) to (7.3480855 8.4857429 5.3405834) with tilt (0.0022439497 0.00085668866 -0.00010207248) triclinic box = (-7.3480855 -8.4857429 -5.3419215) to (7.3480855 8.4857429 5.3419215) with tilt (0.0022439497 0.00085668866 -0.00010207248) triclinic box = (-7.3480855 -8.4857429 -5.3419215) to (7.3480855 8.4857429 5.3419215) with tilt (0.002244512 0.00085668866 -0.00010207248) triclinic box = (-7.3480855 -8.4857429 -5.3419215) to (7.3480855 8.4857429 5.3419215) with tilt (0.002244512 0.00085690331 -0.00010207248) triclinic box = (-7.3480855 -8.4857429 -5.3419215) to (7.3480855 8.4857429 5.3419215) with tilt (0.002244512 0.00085690331 -0.00010209805) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2917686 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022155367 estimated relative force accuracy = 6.6720229e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.039334236 -3.8316291 8830.9642 8728.1557 920.24152 -58.790703 -43.897375 -2.6120971 -88.359466 8715.484 8614.0199 908.20776 -58.021912 -43.32334 -2.5779394 Loop time of 7.31e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99216 ave 99216 max 99216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99216 Ave neighs/atom = 459.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6079.2372352840666281 variable argminscale string $(v_currscale) variable argminscale string 0.99799999999999999822 variable argminstep string $(v_stepnum) variable argminstep string -8 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3499261928689572088 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3499261928689572088 7.3499261928689572088 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3499261928689572088 7.3499261928689572088 y final -8.4878686252003419099 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3499261928689572088 7.3499261928689572088 y final -8.4878686252003419099 8.4878686252003419099 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3499261928689572088 7.3499261928689572088 y final -8.4878686252003419099 8.4878686252003419099 z final -5.3432596723049368137 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3499261928689572088 7.3499261928689572088 y final -8.4878686252003419099 8.4878686252003419099 z final -5.3432596723049368137 5.3432596723049368137 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3499261928689572088 7.3499261928689572088 y final -8.4878686252003419099 8.4878686252003419099 z final -5.3432596723049368137 5.3432596723049368137 xy final 0.0022450742321300063038 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3499261928689572088 7.3499261928689572088 y final -8.4878686252003419099 8.4878686252003419099 z final -5.3432596723049368137 5.3432596723049368137 xy final 0.0022450742321300063038 xz final 0.0008571179689943256557 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3499261928689572088 7.3499261928689572088 y final -8.4878686252003419099 8.4878686252003419099 z final -5.3432596723049368137 5.3432596723049368137 xy final 0.0022450742321300063038 xz final 0.0008571179689943256557 yz final -0.00010212362726633342311 remap Changing box ... triclinic box = (-7.3499262 -8.4857429 -5.3419215) to (7.3499262 8.4857429 5.3419215) with tilt (0.002244512 0.00085690331 -0.00010209805) triclinic box = (-7.3499262 -8.4878686 -5.3419215) to (7.3499262 8.4878686 5.3419215) with tilt (0.002244512 0.00085690331 -0.00010209805) triclinic box = (-7.3499262 -8.4878686 -5.3432597) to (7.3499262 8.4878686 5.3432597) with tilt (0.002244512 0.00085690331 -0.00010209805) triclinic box = (-7.3499262 -8.4878686 -5.3432597) to (7.3499262 8.4878686 5.3432597) with tilt (0.0022450742 0.00085690331 -0.00010209805) triclinic box = (-7.3499262 -8.4878686 -5.3432597) to (7.3499262 8.4878686 5.3432597) with tilt (0.0022450742 0.00085711797 -0.00010209805) triclinic box = (-7.3499262 -8.4878686 -5.3432597) to (7.3499262 8.4878686 5.3432597) with tilt (0.0022450742 0.00085711797 -0.00010212363) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29175613 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022170551 estimated relative force accuracy = 6.6765957e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.034438656 -3.8316602 7985.0252 7882.204 62.85523 -58.793499 -43.898465 -2.6166964 -88.360185 7880.6072 7779.1306 62.033289 -58.024672 -43.324417 -2.5824785 Loop time of 6.01e-07 on 1 procs for 0 steps with 216 atoms 166.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.01e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99216 ave 99216 max 99216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99216 Ave neighs/atom = 459.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5240.5903430744074285 variable argminscale string $(v_currscale) variable argminscale string 0.99824999999999997069 variable argminstep string $(v_stepnum) variable argminstep string -7 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3517668956470370034 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3517668956470370034 7.3517668956470370034 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3517668956470370034 7.3517668956470370034 y final -8.4899943123090828578 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3517668956470370034 7.3517668956470370034 y final -8.4899943123090828578 8.4899943123090828578 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3517668956470370034 7.3517668956470370034 y final -8.4899943123090828578 8.4899943123090828578 z final -5.3445978289972249087 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3517668956470370034 7.3517668956470370034 y final -8.4899943123090828578 8.4899943123090828578 z final -5.3445978289972249087 5.3445978289972249087 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3517668956470370034 7.3517668956470370034 y final -8.4899943123090828578 8.4899943123090828578 z final -5.3445978289972249087 5.3445978289972249087 xy final 0.0022456364846299139634 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3517668956470370034 7.3517668956470370034 y final -8.4899943123090828578 8.4899943123090828578 z final -5.3445978289972249087 5.3445978289972249087 xy final 0.0022456364846299139634 xz final 0.00085733262413306709788 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3517668956470370034 7.3517668956470370034 y final -8.4899943123090828578 8.4899943123090828578 z final -5.3445978289972249087 5.3445978289972249087 xy final 0.0022456364846299139634 xz final 0.00085733262413306709788 yz final -0.00010214920293056242359 remap Changing box ... triclinic box = (-7.3517669 -8.4878686 -5.3432597) to (7.3517669 8.4878686 5.3432597) with tilt (0.0022450742 0.00085711797 -0.00010212363) triclinic box = (-7.3517669 -8.4899943 -5.3432597) to (7.3517669 8.4899943 5.3432597) with tilt (0.0022450742 0.00085711797 -0.00010212363) triclinic box = (-7.3517669 -8.4899943 -5.3445978) to (7.3517669 8.4899943 5.3445978) with tilt (0.0022450742 0.00085711797 -0.00010212363) triclinic box = (-7.3517669 -8.4899943 -5.3445978) to (7.3517669 8.4899943 5.3445978) with tilt (0.0022456365 0.00085711797 -0.00010212363) triclinic box = (-7.3517669 -8.4899943 -5.3445978) to (7.3517669 8.4899943 5.3445978) with tilt (0.0022456365 0.00085733262 -0.00010212363) triclinic box = (-7.3517669 -8.4899943 -5.3445978) to (7.3517669 8.4899943 5.3445978) with tilt (0.0022456365 0.00085733262 -0.0001021492) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29174365 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022185745 estimated relative force accuracy = 6.6811711e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.029544165 -3.8316882 7139.6754 7036.8218 -793.57385 -58.803815 -43.901749 -2.6256978 -88.36083 7046.3118 6944.8032 -783.1965 -58.034853 -43.327657 -2.5913623 Loop time of 6.72e-07 on 1 procs for 0 steps with 216 atoms 148.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.72e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99216 ave 99216 max 99216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99216 Ave neighs/atom = 459.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4402.6394846126904667 variable argminscale string $(v_currscale) variable argminscale string 0.99850000000000005418 variable argminstep string $(v_stepnum) variable argminstep string -6 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3536075984251150217 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3536075984251150217 7.3536075984251150217 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3536075984251150217 7.3536075984251150217 y final -8.4921199994178238057 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3536075984251150217 7.3536075984251150217 y final -8.4921199994178238057 8.4921199994178238057 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3536075984251150217 7.3536075984251150217 y final -8.4921199994178238057 8.4921199994178238057 z final -5.3459359856895121155 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3536075984251150217 7.3536075984251150217 y final -8.4921199994178238057 8.4921199994178238057 z final -5.3459359856895121155 5.3459359856895121155 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3536075984251150217 7.3536075984251150217 y final -8.4921199994178238057 8.4921199994178238057 z final -5.3459359856895121155 5.3459359856895121155 xy final 0.0022461987371298211894 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3536075984251150217 7.3536075984251150217 y final -8.4921199994178238057 8.4921199994178238057 z final -5.3459359856895121155 5.3459359856895121155 xy final 0.0022461987371298211894 xz final 0.00085754727927180843163 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3536075984251150217 7.3536075984251150217 y final -8.4921199994178238057 8.4921199994178238057 z final -5.3459359856895121155 5.3459359856895121155 xy final 0.0022461987371298211894 xz final 0.00085754727927180843163 yz final -0.00010217477859479139697 remap Changing box ... triclinic box = (-7.3536076 -8.4899943 -5.3445978) to (7.3536076 8.4899943 5.3445978) with tilt (0.0022456365 0.00085733262 -0.0001021492) triclinic box = (-7.3536076 -8.49212 -5.3445978) to (7.3536076 8.49212 5.3445978) with tilt (0.0022456365 0.00085733262 -0.0001021492) triclinic box = (-7.3536076 -8.49212 -5.345936) to (7.3536076 8.49212 5.345936) with tilt (0.0022456365 0.00085733262 -0.0001021492) triclinic box = (-7.3536076 -8.49212 -5.345936) to (7.3536076 8.49212 5.345936) with tilt (0.0022461987 0.00085733262 -0.0001021492) triclinic box = (-7.3536076 -8.49212 -5.345936) to (7.3536076 8.49212 5.345936) with tilt (0.0022461987 0.00085754728 -0.0001021492) triclinic box = (-7.3536076 -8.49212 -5.345936) to (7.3536076 8.49212 5.345936) with tilt (0.0022461987 0.00085754728 -0.00010217478) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29173118 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022200947 estimated relative force accuracy = 6.6857492e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.024649235 -3.831712 6295.0426 6192.1777 -1649.2415 -58.806027 -43.941625 -2.6111743 -88.361378 6212.724 6111.2042 -1627.6748 -58.037037 -43.367012 -2.5770287 Loop time of 5.91e-07 on 1 procs for 0 steps with 216 atoms 169.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.91e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99192 ave 99192 max 99192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99192 Ave neighs/atom = 459.22222 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3565.4178219268683279 variable argminscale string $(v_currscale) variable argminscale string 0.99875000000000002665 variable argminstep string $(v_stepnum) variable argminstep string -5 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3554483012031939282 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3554483012031939282 7.3554483012031939282 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3554483012031939282 7.3554483012031939282 y final -8.4942456865265629773 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3554483012031939282 7.3554483012031939282 y final -8.4942456865265629773 8.4942456865265629773 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3554483012031939282 7.3554483012031939282 y final -8.4942456865265629773 8.4942456865265629773 z final -5.3472741423818002104 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3554483012031939282 7.3554483012031939282 y final -8.4942456865265629773 8.4942456865265629773 z final -5.3472741423818002104 5.3472741423818002104 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3554483012031939282 7.3554483012031939282 y final -8.4942456865265629773 8.4942456865265629773 z final -5.3472741423818002104 5.3472741423818002104 xy final 0.0022467609896297284153 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3554483012031939282 7.3554483012031939282 y final -8.4942456865265629773 8.4942456865265629773 z final -5.3472741423818002104 5.3472741423818002104 xy final 0.0022467609896297284153 xz final 0.00085776193441054976539 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3554483012031939282 7.3554483012031939282 y final -8.4942456865265629773 8.4942456865265629773 z final -5.3472741423818002104 5.3472741423818002104 xy final 0.0022467609896297284153 xz final 0.00085776193441054976539 yz final -0.0001022003542590203839 remap Changing box ... triclinic box = (-7.3554483 -8.49212 -5.345936) to (7.3554483 8.49212 5.345936) with tilt (0.0022461987 0.00085754728 -0.00010217478) triclinic box = (-7.3554483 -8.4942457 -5.345936) to (7.3554483 8.4942457 5.345936) with tilt (0.0022461987 0.00085754728 -0.00010217478) triclinic box = (-7.3554483 -8.4942457 -5.3472741) to (7.3554483 8.4942457 5.3472741) with tilt (0.0022461987 0.00085754728 -0.00010217478) triclinic box = (-7.3554483 -8.4942457 -5.3472741) to (7.3554483 8.4942457 5.3472741) with tilt (0.002246761 0.00085754728 -0.00010217478) triclinic box = (-7.3554483 -8.4942457 -5.3472741) to (7.3554483 8.4942457 5.3472741) with tilt (0.002246761 0.00085776193 -0.00010217478) triclinic box = (-7.3554483 -8.4942457 -5.3472741) to (7.3554483 8.4942457 5.3472741) with tilt (0.002246761 0.00085776193 -0.00010220035) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2917187 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022216158 estimated relative force accuracy = 6.69033e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.019754346 -3.8317303 5451.3866 5348.4683 -2504.0236 -58.826646 -43.953245 -2.6116971 -88.361801 5380.1003 5278.5279 -2471.2791 -58.057385 -43.37848 -2.5775446 Loop time of 6.51e-07 on 1 procs for 0 steps with 216 atoms 307.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98832 ave 98832 max 98832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98832 Ave neighs/atom = 457.55556 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2729.1163355224448424 variable argminscale string $(v_currscale) variable argminscale string 0.99899999999999999911 variable argminstep string $(v_stepnum) variable argminstep string -4 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3572890039812728347 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3572890039812728347 7.3572890039812728347 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3572890039812728347 7.3572890039812728347 y final -8.4963713736353039252 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3572890039812728347 7.3572890039812728347 y final -8.4963713736353039252 8.4963713736353039252 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3572890039812728347 7.3572890039812728347 y final -8.4963713736353039252 8.4963713736353039252 z final -5.3486122990740874172 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3572890039812728347 7.3572890039812728347 y final -8.4963713736353039252 8.4963713736353039252 z final -5.3486122990740874172 5.3486122990740874172 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3572890039812728347 7.3572890039812728347 y final -8.4963713736353039252 8.4963713736353039252 z final -5.3486122990740874172 5.3486122990740874172 xy final 0.0022473232421296356412 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3572890039812728347 7.3572890039812728347 y final -8.4963713736353039252 8.4963713736353039252 z final -5.3486122990740874172 5.3486122990740874172 xy final 0.0022473232421296356412 xz final 0.00085797658954929120756 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3572890039812728347 7.3572890039812728347 y final -8.4963713736353039252 8.4963713736353039252 z final -5.3486122990740874172 5.3486122990740874172 xy final 0.0022473232421296356412 xz final 0.00085797658954929120756 yz final -0.00010222592992324935728 remap Changing box ... triclinic box = (-7.357289 -8.4942457 -5.3472741) to (7.357289 8.4942457 5.3472741) with tilt (0.002246761 0.00085776193 -0.00010220035) triclinic box = (-7.357289 -8.4963714 -5.3472741) to (7.357289 8.4963714 5.3472741) with tilt (0.002246761 0.00085776193 -0.00010220035) triclinic box = (-7.357289 -8.4963714 -5.3486123) to (7.357289 8.4963714 5.3486123) with tilt (0.002246761 0.00085776193 -0.00010220035) triclinic box = (-7.357289 -8.4963714 -5.3486123) to (7.357289 8.4963714 5.3486123) with tilt (0.0022473232 0.00085776193 -0.00010220035) triclinic box = (-7.357289 -8.4963714 -5.3486123) to (7.357289 8.4963714 5.3486123) with tilt (0.0022473232 0.00085797659 -0.00010220035) triclinic box = (-7.357289 -8.4963714 -5.3486123) to (7.357289 8.4963714 5.3486123) with tilt (0.0022473232 0.00085797659 -0.00010222593) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29170623 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022231378 estimated relative force accuracy = 6.6949134e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.014860379 -3.8317426 4608.9168 4506.0184 -3357.7159 -58.805577 -43.956911 -2.6164513 -88.362084 4548.6473 4447.0944 -3313.8079 -58.036592 -43.382098 -2.5822367 Loop time of 6.01e-07 on 1 procs for 0 steps with 216 atoms 166.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.01e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98664 ave 98664 max 98664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98664 Ave neighs/atom = 456.77778 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1893.9779032087835731 variable argminscale string $(v_currscale) variable argminscale string 0.99924999999999997158 variable argminstep string $(v_stepnum) variable argminstep string -3 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3591297067593526293 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3591297067593526293 7.3591297067593526293 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3591297067593526293 7.3591297067593526293 y final -8.4984970607440448731 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3591297067593526293 7.3591297067593526293 y final -8.4984970607440448731 8.4984970607440448731 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3591297067593526293 7.3591297067593526293 y final -8.4984970607440448731 8.4984970607440448731 z final -5.3499504557663755122 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3591297067593526293 7.3591297067593526293 y final -8.4984970607440448731 8.4984970607440448731 z final -5.3499504557663755122 5.3499504557663755122 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3591297067593526293 7.3591297067593526293 y final -8.4984970607440448731 8.4984970607440448731 z final -5.3499504557663755122 5.3499504557663755122 xy final 0.0022478854946295433008 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3591297067593526293 7.3591297067593526293 y final -8.4984970607440448731 8.4984970607440448731 z final -5.3499504557663755122 5.3499504557663755122 xy final 0.0022478854946295433008 xz final 0.00085819124468803264973 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3591297067593526293 7.3591297067593526293 y final -8.4984970607440448731 8.4984970607440448731 z final -5.3499504557663755122 5.3499504557663755122 xy final 0.0022478854946295433008 xz final 0.00085819124468803264973 yz final -0.00010225150558747835776 remap Changing box ... triclinic box = (-7.3591297 -8.4963714 -5.3486123) to (7.3591297 8.4963714 5.3486123) with tilt (0.0022473232 0.00085797659 -0.00010222593) triclinic box = (-7.3591297 -8.4984971 -5.3486123) to (7.3591297 8.4984971 5.3486123) with tilt (0.0022473232 0.00085797659 -0.00010222593) triclinic box = (-7.3591297 -8.4984971 -5.3499505) to (7.3591297 8.4984971 5.3499505) with tilt (0.0022473232 0.00085797659 -0.00010222593) triclinic box = (-7.3591297 -8.4984971 -5.3499505) to (7.3591297 8.4984971 5.3499505) with tilt (0.0022478855 0.00085797659 -0.00010222593) triclinic box = (-7.3591297 -8.4984971 -5.3499505) to (7.3591297 8.4984971 5.3499505) with tilt (0.0022478855 0.00085819124 -0.00010222593) triclinic box = (-7.3591297 -8.4984971 -5.3499505) to (7.3591297 8.4984971 5.3499505) with tilt (0.0022478855 0.00085819124 -0.00010225151) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29169376 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022246606 estimated relative force accuracy = 6.6994994e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.0099654402 -3.8317492 3767.4958 3664.5717 -4210.4851 -58.816791 -43.952 -2.6214954 -88.362236 3718.2293 3616.6511 -4155.4258 -58.047659 -43.377251 -2.5872148 Loop time of 6.72e-07 on 1 procs for 0 steps with 216 atoms 148.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.72e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98496 ave 98496 max 98496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98496 Ave neighs/atom = 456 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1059.8182076831967606 variable argminscale string $(v_currscale) variable argminscale string 0.99950000000000005507 variable argminstep string $(v_stepnum) variable argminstep string -2 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3609704095374306476 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3609704095374306476 7.3609704095374306476 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3609704095374306476 7.3609704095374306476 y final -8.5006227478527840447 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3609704095374306476 7.3609704095374306476 y final -8.5006227478527840447 8.5006227478527840447 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3609704095374306476 7.3609704095374306476 y final -8.5006227478527840447 8.5006227478527840447 z final -5.3512886124586636072 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3609704095374306476 7.3609704095374306476 y final -8.5006227478527840447 8.5006227478527840447 z final -5.3512886124586636072 5.3512886124586636072 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3609704095374306476 7.3609704095374306476 y final -8.5006227478527840447 8.5006227478527840447 z final -5.3512886124586636072 5.3512886124586636072 xy final 0.0022484477471294505267 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3609704095374306476 7.3609704095374306476 y final -8.5006227478527840447 8.5006227478527840447 z final -5.3512886124586636072 5.3512886124586636072 xy final 0.0022484477471294505267 xz final 0.00085840589982677398349 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3609704095374306476 7.3609704095374306476 y final -8.5006227478527840447 8.5006227478527840447 z final -5.3512886124586636072 5.3512886124586636072 xy final 0.0022484477471294505267 xz final 0.00085840589982677398349 yz final -0.00010227708125170733113 remap Changing box ... triclinic box = (-7.3609704 -8.4984971 -5.3499505) to (7.3609704 8.4984971 5.3499505) with tilt (0.0022478855 0.00085819124 -0.00010225151) triclinic box = (-7.3609704 -8.5006227 -5.3499505) to (7.3609704 8.5006227 5.3499505) with tilt (0.0022478855 0.00085819124 -0.00010225151) triclinic box = (-7.3609704 -8.5006227 -5.3512886) to (7.3609704 8.5006227 5.3512886) with tilt (0.0022478855 0.00085819124 -0.00010225151) triclinic box = (-7.3609704 -8.5006227 -5.3512886) to (7.3609704 8.5006227 5.3512886) with tilt (0.0022484477 0.00085819124 -0.00010225151) triclinic box = (-7.3609704 -8.5006227 -5.3512886) to (7.3609704 8.5006227 5.3512886) with tilt (0.0022484477 0.0008584059 -0.00010225151) triclinic box = (-7.3609704 -8.5006227 -5.3512886) to (7.3609704 8.5006227 5.3512886) with tilt (0.0022484477 0.0008584059 -0.00010227708) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29168129 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022261844 estimated relative force accuracy = 6.7040882e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.0050693781 -3.8317526 2926.4817 2823.4853 -5062.4159 -58.857627 -44.005144 -2.6075575 -88.362316 2888.2129 2786.5633 -4996.2161 -58.087962 -43.429701 -2.5734592 Loop time of 5.91e-07 on 1 procs for 0 steps with 216 atoms 169.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.91e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98496 ave 98496 max 98496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98496 Ave neighs/atom = 456 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 226.18670869109433852 variable argminscale string $(v_currscale) variable argminscale string 0.99975000000000002753 variable argminstep string $(v_stepnum) variable argminstep string -1 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3628111123155095541 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3628111123155095541 7.3628111123155095541 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3628111123155095541 7.3628111123155095541 y final -8.5027484349615249926 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3628111123155095541 7.3628111123155095541 y final -8.5027484349615249926 8.5027484349615249926 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3628111123155095541 7.3628111123155095541 y final -8.5027484349615249926 8.5027484349615249926 z final -5.352626769150950814 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3628111123155095541 7.3628111123155095541 y final -8.5027484349615249926 8.5027484349615249926 z final -5.352626769150950814 5.352626769150950814 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3628111123155095541 7.3628111123155095541 y final -8.5027484349615249926 8.5027484349615249926 z final -5.352626769150950814 5.352626769150950814 xy final 0.0022490099996293577526 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3628111123155095541 7.3628111123155095541 y final -8.5027484349615249926 8.5027484349615249926 z final -5.352626769150950814 5.352626769150950814 xy final 0.0022490099996293577526 xz final 0.00085862055496551531724 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3628111123155095541 7.3628111123155095541 y final -8.5027484349615249926 8.5027484349615249926 z final -5.352626769150950814 5.352626769150950814 xy final 0.0022490099996293577526 xz final 0.00085862055496551531724 yz final -0.00010230265691593631806 remap Changing box ... triclinic box = (-7.3628111 -8.5006227 -5.3512886) to (7.3628111 8.5006227 5.3512886) with tilt (0.0022484477 0.0008584059 -0.00010227708) triclinic box = (-7.3628111 -8.5027484 -5.3512886) to (7.3628111 8.5027484 5.3512886) with tilt (0.0022484477 0.0008584059 -0.00010227708) triclinic box = (-7.3628111 -8.5027484 -5.3526268) to (7.3628111 8.5027484 5.3526268) with tilt (0.0022484477 0.0008584059 -0.00010227708) triclinic box = (-7.3628111 -8.5027484 -5.3526268) to (7.3628111 8.5027484 5.3526268) with tilt (0.00224901 0.0008584059 -0.00010227708) triclinic box = (-7.3628111 -8.5027484 -5.3526268) to (7.3628111 8.5027484 5.3526268) with tilt (0.00224901 0.00085862055 -0.00010227708) triclinic box = (-7.3628111 -8.5027484 -5.3526268) to (7.3628111 8.5027484 5.3526268) with tilt (0.00224901 0.00085862055 -0.00010230266) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29166882 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0002227709 estimated relative force accuracy = 6.7086795e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.00055694152 -3.8317443 2088.2706 1985.3108 -5913.1929 -58.820831 -44.011533 -2.6076205 -88.362124 2060.9628 1959.3495 -5835.8677 -58.051647 -43.436005 -2.5735214 Loop time of 5.61e-07 on 1 procs for 0 steps with 216 atoms 178.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98496 ave 98496 max 98496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98496 Ave neighs/atom = 456 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3646518150935893487 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3646518150935893487 7.3646518150935893487 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3646518150935893487 7.3646518150935893487 y final -8.5048741220702659405 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3646518150935893487 7.3646518150935893487 y final -8.5048741220702659405 8.5048741220702659405 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3646518150935893487 7.3646518150935893487 y final -8.5048741220702659405 8.5048741220702659405 z final -5.353964925843238909 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3646518150935893487 7.3646518150935893487 y final -8.5048741220702659405 8.5048741220702659405 z final -5.353964925843238909 5.353964925843238909 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3646518150935893487 7.3646518150935893487 y final -8.5048741220702659405 8.5048741220702659405 z final -5.353964925843238909 5.353964925843238909 xy final 0.0022495722521292654122 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3646518150935893487 7.3646518150935893487 y final -8.5048741220702659405 8.5048741220702659405 z final -5.353964925843238909 5.353964925843238909 xy final 0.0022495722521292654122 xz final 0.00085883521010425675941 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3646518150935893487 7.3646518150935893487 y final -8.5048741220702659405 8.5048741220702659405 z final -5.353964925843238909 5.353964925843238909 xy final 0.0022495722521292654122 xz final 0.00085883521010425675941 yz final -0.00010232823258016530499 remap Changing box ... triclinic box = (-7.3646518 -8.5027484 -5.3526268) to (7.3646518 8.5027484 5.3526268) with tilt (0.00224901 0.00085862055 -0.00010230266) triclinic box = (-7.3646518 -8.5048741 -5.3526268) to (7.3646518 8.5048741 5.3526268) with tilt (0.00224901 0.00085862055 -0.00010230266) triclinic box = (-7.3646518 -8.5048741 -5.3539649) to (7.3646518 8.5048741 5.3539649) with tilt (0.00224901 0.00085862055 -0.00010230266) triclinic box = (-7.3646518 -8.5048741 -5.3539649) to (7.3646518 8.5048741 5.3539649) with tilt (0.0022495723 0.00085862055 -0.00010230266) triclinic box = (-7.3646518 -8.5048741 -5.3539649) to (7.3646518 8.5048741 5.3539649) with tilt (0.0022495723 0.00085883521 -0.00010230266) triclinic box = (-7.3646518 -8.5048741 -5.3539649) to (7.3646518 8.5048741 5.3539649) with tilt (0.0022495723 0.00085883521 -0.00010232823) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29165635 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022292345 estimated relative force accuracy = 6.7132736e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.0047747953 -3.8317374 1249.2413 1146.2616 -6763.2831 -58.819295 -43.993268 -2.6203621 -88.361965 1232.9053 1131.2722 -6674.8415 -58.050131 -43.41798 -2.5860963 Loop time of 6.01e-07 on 1 procs for 0 steps with 216 atoms 166.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.01e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98496 ave 98496 max 98496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98496 Ave neighs/atom = 456 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3664925178716664789 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3664925178716664789 7.3664925178716664789 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3664925178716664789 7.3664925178716664789 y final -8.506999809179005112 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3664925178716664789 7.3664925178716664789 y final -8.506999809179005112 8.506999809179005112 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3664925178716664789 7.3664925178716664789 y final -8.506999809179005112 8.506999809179005112 z final -5.3553030825355261157 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3664925178716664789 7.3664925178716664789 y final -8.506999809179005112 8.506999809179005112 z final -5.3553030825355261157 5.3553030825355261157 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3664925178716664789 7.3664925178716664789 y final -8.506999809179005112 8.506999809179005112 z final -5.3553030825355261157 5.3553030825355261157 xy final 0.0022501345046291722045 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3664925178716664789 7.3664925178716664789 y final -8.506999809179005112 8.506999809179005112 z final -5.3553030825355261157 5.3553030825355261157 xy final 0.0022501345046291722045 xz final 0.00085904986524299798475 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3664925178716664789 7.3664925178716664789 y final -8.506999809179005112 8.506999809179005112 z final -5.3553030825355261157 5.3553030825355261157 xy final 0.0022501345046291722045 xz final 0.00085904986524299798475 yz final -0.00010235380824439427837 remap Changing box ... triclinic box = (-7.3664925 -8.5048741 -5.3539649) to (7.3664925 8.5048741 5.3539649) with tilt (0.0022495723 0.00085883521 -0.00010232823) triclinic box = (-7.3664925 -8.5069998 -5.3539649) to (7.3664925 8.5069998 5.3539649) with tilt (0.0022495723 0.00085883521 -0.00010232823) triclinic box = (-7.3664925 -8.5069998 -5.3553031) to (7.3664925 8.5069998 5.3553031) with tilt (0.0022495723 0.00085883521 -0.00010232823) triclinic box = (-7.3664925 -8.5069998 -5.3553031) to (7.3664925 8.5069998 5.3553031) with tilt (0.0022501345 0.00085883521 -0.00010232823) triclinic box = (-7.3664925 -8.5069998 -5.3553031) to (7.3664925 8.5069998 5.3553031) with tilt (0.0022501345 0.00085904987 -0.00010232823) triclinic box = (-7.3664925 -8.5069998 -5.3553031) to (7.3664925 8.5069998 5.3553031) with tilt (0.0022501345 0.00085904987 -0.00010235381) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29164388 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022307609 estimated relative force accuracy = 6.7178702e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.0096723915 -3.8317261 410.91082 307.82249 -7612.4382 -58.887973 -44.041747 -2.611589 -88.361705 405.53745 303.79718 -7512.8924 -58.117911 -43.465824 -2.577438 Loop time of 6.52e-07 on 1 procs for 0 steps with 216 atoms 153.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.52e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98352 ave 98352 max 98352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98352 Ave neighs/atom = 455.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3683332206497462735 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3683332206497462735 7.3683332206497462735 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3683332206497462735 7.3683332206497462735 y final -8.5091254962877460599 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3683332206497462735 7.3683332206497462735 y final -8.5091254962877460599 8.5091254962877460599 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3683332206497462735 7.3683332206497462735 y final -8.5091254962877460599 8.5091254962877460599 z final -5.3566412392278142107 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3683332206497462735 7.3683332206497462735 y final -8.5091254962877460599 8.5091254962877460599 z final -5.3566412392278142107 5.3566412392278142107 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3683332206497462735 7.3683332206497462735 y final -8.5091254962877460599 8.5091254962877460599 z final -5.3566412392278142107 5.3566412392278142107 xy final 0.0022506967571290798641 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3683332206497462735 7.3683332206497462735 y final -8.5091254962877460599 8.5091254962877460599 z final -5.3566412392278142107 5.3566412392278142107 xy final 0.0022506967571290798641 xz final 0.00085926452038173942692 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3683332206497462735 7.3683332206497462735 y final -8.5091254962877460599 8.5091254962877460599 z final -5.3566412392278142107 5.3566412392278142107 xy final 0.0022506967571290798641 xz final 0.00085926452038173942692 yz final -0.00010237938390862327885 remap Changing box ... triclinic box = (-7.3683332 -8.5069998 -5.3553031) to (7.3683332 8.5069998 5.3553031) with tilt (0.0022501345 0.00085904987 -0.00010235381) triclinic box = (-7.3683332 -8.5091255 -5.3553031) to (7.3683332 8.5091255 5.3553031) with tilt (0.0022501345 0.00085904987 -0.00010235381) triclinic box = (-7.3683332 -8.5091255 -5.3566412) to (7.3683332 8.5091255 5.3566412) with tilt (0.0022501345 0.00085904987 -0.00010235381) triclinic box = (-7.3683332 -8.5091255 -5.3566412) to (7.3683332 8.5091255 5.3566412) with tilt (0.0022506968 0.00085904987 -0.00010235381) triclinic box = (-7.3683332 -8.5091255 -5.3566412) to (7.3683332 8.5091255 5.3566412) with tilt (0.0022506968 0.00085926452 -0.00010235381) triclinic box = (-7.3683332 -8.5091255 -5.3566412) to (7.3683332 8.5091255 5.3566412) with tilt (0.0022506968 0.00085926452 -0.00010237938) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29163142 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022322882 estimated relative force accuracy = 6.7224696e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.014570319 -3.8317112 -426.69584 -529.73029 -8460.9674 -58.844608 -44.060727 -2.6045651 -88.361359 -421.11606 -522.80315 -8350.3256 -58.075113 -43.484556 -2.5705059 Loop time of 5.61e-07 on 1 procs for 0 steps with 216 atoms 356.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98208 ave 98208 max 98208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98208 Ave neighs/atom = 454.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3701739234278242918 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3701739234278242918 7.3701739234278242918 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3701739234278242918 7.3701739234278242918 y final -8.5112511833964852315 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3701739234278242918 7.3701739234278242918 y final -8.5112511833964852315 8.5112511833964852315 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3701739234278242918 7.3701739234278242918 y final -8.5112511833964852315 8.5112511833964852315 z final -5.3579793959201014175 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3701739234278242918 7.3701739234278242918 y final -8.5112511833964852315 8.5112511833964852315 z final -5.3579793959201014175 5.3579793959201014175 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3701739234278242918 7.3701739234278242918 y final -8.5112511833964852315 8.5112511833964852315 z final -5.3579793959201014175 5.3579793959201014175 xy final 0.0022512590096289866563 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3701739234278242918 7.3701739234278242918 y final -8.5112511833964852315 8.5112511833964852315 z final -5.3579793959201014175 5.3579793959201014175 xy final 0.0022512590096289866563 xz final 0.00085947917552048076067 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3701739234278242918 7.3701739234278242918 y final -8.5112511833964852315 8.5112511833964852315 z final -5.3579793959201014175 5.3579793959201014175 xy final 0.0022512590096289866563 xz final 0.00085947917552048076067 yz final -0.00010240495957285223867 remap Changing box ... triclinic box = (-7.3701739 -8.5091255 -5.3566412) to (7.3701739 8.5091255 5.3566412) with tilt (0.0022506968 0.00085926452 -0.00010237938) triclinic box = (-7.3701739 -8.5112512 -5.3566412) to (7.3701739 8.5112512 5.3566412) with tilt (0.0022506968 0.00085926452 -0.00010237938) triclinic box = (-7.3701739 -8.5112512 -5.3579794) to (7.3701739 8.5112512 5.3579794) with tilt (0.0022506968 0.00085926452 -0.00010237938) triclinic box = (-7.3701739 -8.5112512 -5.3579794) to (7.3701739 8.5112512 5.3579794) with tilt (0.002251259 0.00085926452 -0.00010237938) triclinic box = (-7.3701739 -8.5112512 -5.3579794) to (7.3701739 8.5112512 5.3579794) with tilt (0.002251259 0.00085947918 -0.00010237938) triclinic box = (-7.3701739 -8.5112512 -5.3579794) to (7.3701739 8.5112512 5.3579794) with tilt (0.002251259 0.00085947918 -0.00010240496) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29161895 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022338163 estimated relative force accuracy = 6.7270716e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.019468139 -3.8316904 -1263.2199 -1366.2938 -9308.3749 -58.852431 -44.056099 -2.616436 -88.36088 -1246.7011 -1348.4271 -9186.6518 -58.082833 -43.479989 -2.5822215 Loop time of 6.11e-07 on 1 procs for 0 steps with 216 atoms 327.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98208 ave 98208 max 98208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98208 Ave neighs/atom = 454.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3720146262059040865 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3720146262059040865 7.3720146262059040865 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3720146262059040865 7.3720146262059040865 y final -8.5133768705052261794 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3720146262059040865 7.3720146262059040865 y final -8.5133768705052261794 8.5133768705052261794 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3720146262059040865 7.3720146262059040865 y final -8.5133768705052261794 8.5133768705052261794 z final -5.3593175526123895125 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3720146262059040865 7.3720146262059040865 y final -8.5133768705052261794 8.5133768705052261794 z final -5.3593175526123895125 5.3593175526123895125 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3720146262059040865 7.3720146262059040865 y final -8.5133768705052261794 8.5133768705052261794 z final -5.3593175526123895125 5.3593175526123895125 xy final 0.0022518212621288943159 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3720146262059040865 7.3720146262059040865 y final -8.5133768705052261794 8.5133768705052261794 z final -5.3593175526123895125 5.3593175526123895125 xy final 0.0022518212621288943159 xz final 0.00085969383065922220285 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3720146262059040865 7.3720146262059040865 y final -8.5133768705052261794 8.5133768705052261794 z final -5.3593175526123895125 5.3593175526123895125 xy final 0.0022518212621288943159 xz final 0.00085969383065922220285 yz final -0.00010243053523708123915 remap Changing box ... triclinic box = (-7.3720146 -8.5112512 -5.3579794) to (7.3720146 8.5112512 5.3579794) with tilt (0.002251259 0.00085947918 -0.00010240496) triclinic box = (-7.3720146 -8.5133769 -5.3579794) to (7.3720146 8.5133769 5.3579794) with tilt (0.002251259 0.00085947918 -0.00010240496) triclinic box = (-7.3720146 -8.5133769 -5.3593176) to (7.3720146 8.5133769 5.3593176) with tilt (0.002251259 0.00085947918 -0.00010240496) triclinic box = (-7.3720146 -8.5133769 -5.3593176) to (7.3720146 8.5133769 5.3593176) with tilt (0.0022518213 0.00085947918 -0.00010240496) triclinic box = (-7.3720146 -8.5133769 -5.3593176) to (7.3720146 8.5133769 5.3593176) with tilt (0.0022518213 0.00085969383 -0.00010240496) triclinic box = (-7.3720146 -8.5133769 -5.3593176) to (7.3720146 8.5133769 5.3593176) with tilt (0.0022518213 0.00085969383 -0.00010243054) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29160649 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022353454 estimated relative force accuracy = 6.7316762e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.024366663 -3.8316645 -2098.9447 -2202.0438 -10154.872 -58.861834 -44.061805 -2.6133627 -88.360283 -2071.4974 -2173.2482 -10022.08 -58.092113 -43.485621 -2.5791885 Loop time of 6.01e-07 on 1 procs for 0 steps with 216 atoms 166.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.01e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98208 ave 98208 max 98208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98208 Ave neighs/atom = 454.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.373855328983982993 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.373855328983982993 7.373855328983982993 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.373855328983982993 7.373855328983982993 y final -8.5155025576139671273 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.373855328983982993 7.373855328983982993 y final -8.5155025576139671273 8.5155025576139671273 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.373855328983982993 7.373855328983982993 y final -8.5155025576139671273 8.5155025576139671273 z final -5.3606557093046776075 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.373855328983982993 7.373855328983982993 y final -8.5155025576139671273 8.5155025576139671273 z final -5.3606557093046776075 5.3606557093046776075 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.373855328983982993 7.373855328983982993 y final -8.5155025576139671273 8.5155025576139671273 z final -5.3606557093046776075 5.3606557093046776075 xy final 0.0022523835146288019755 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.373855328983982993 7.373855328983982993 y final -8.5155025576139671273 8.5155025576139671273 z final -5.3606557093046776075 5.3606557093046776075 xy final 0.0022523835146288019755 xz final 0.00085990848579796364502 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.373855328983982993 7.373855328983982993 y final -8.5155025576139671273 8.5155025576139671273 z final -5.3606557093046776075 5.3606557093046776075 xy final 0.0022523835146288019755 xz final 0.00085990848579796364502 yz final -0.00010245611090131022608 remap Changing box ... triclinic box = (-7.3738553 -8.5133769 -5.3593176) to (7.3738553 8.5133769 5.3593176) with tilt (0.0022518213 0.00085969383 -0.00010243054) triclinic box = (-7.3738553 -8.5155026 -5.3593176) to (7.3738553 8.5155026 5.3593176) with tilt (0.0022518213 0.00085969383 -0.00010243054) triclinic box = (-7.3738553 -8.5155026 -5.3606557) to (7.3738553 8.5155026 5.3606557) with tilt (0.0022518213 0.00085969383 -0.00010243054) triclinic box = (-7.3738553 -8.5155026 -5.3606557) to (7.3738553 8.5155026 5.3606557) with tilt (0.0022523835 0.00085969383 -0.00010243054) triclinic box = (-7.3738553 -8.5155026 -5.3606557) to (7.3738553 8.5155026 5.3606557) with tilt (0.0022523835 0.00085990849 -0.00010243054) triclinic box = (-7.3738553 -8.5155026 -5.3606557) to (7.3738553 8.5155026 5.3606557) with tilt (0.0022523835 0.00085990849 -0.00010245611) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29159402 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022368753 estimated relative force accuracy = 6.7362835e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.029266184 -3.8316324 -2933.4442 -3036.5542 -11000.386 -58.867703 -44.104888 -2.6020235 -88.359543 -2895.0843 -2996.846 -10856.537 -58.097906 -43.52814 -2.5679976 Loop time of 6.61e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98064 ave 98064 max 98064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98064 Ave neighs/atom = 454 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3756960317620610112 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3756960317620610112 7.3756960317620610112 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3756960317620610112 7.3756960317620610112 y final -8.5176282447227062988 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3756960317620610112 7.3756960317620610112 y final -8.5176282447227062988 8.5176282447227062988 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3756960317620610112 7.3756960317620610112 y final -8.5176282447227062988 8.5176282447227062988 z final -5.3619938659969648143 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3756960317620610112 7.3756960317620610112 y final -8.5176282447227062988 8.5176282447227062988 z final -5.3619938659969648143 5.3619938659969648143 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3756960317620610112 7.3756960317620610112 y final -8.5176282447227062988 8.5176282447227062988 z final -5.3619938659969648143 5.3619938659969648143 xy final 0.0022529457671287087678 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3756960317620610112 7.3756960317620610112 y final -8.5176282447227062988 8.5176282447227062988 z final -5.3619938659969648143 5.3619938659969648143 xy final 0.0022529457671287087678 xz final 0.00086012314093670487036 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3756960317620610112 7.3756960317620610112 y final -8.5176282447227062988 8.5176282447227062988 z final -5.3619938659969648143 5.3619938659969648143 xy final 0.0022529457671287087678 xz final 0.00086012314093670487036 yz final -0.00010248168656553919946 remap Changing box ... triclinic box = (-7.375696 -8.5155026 -5.3606557) to (7.375696 8.5155026 5.3606557) with tilt (0.0022523835 0.00085990849 -0.00010245611) triclinic box = (-7.375696 -8.5176282 -5.3606557) to (7.375696 8.5176282 5.3606557) with tilt (0.0022523835 0.00085990849 -0.00010245611) triclinic box = (-7.375696 -8.5176282 -5.3619939) to (7.375696 8.5176282 5.3619939) with tilt (0.0022523835 0.00085990849 -0.00010245611) triclinic box = (-7.375696 -8.5176282 -5.3619939) to (7.375696 8.5176282 5.3619939) with tilt (0.0022529458 0.00085990849 -0.00010245611) triclinic box = (-7.375696 -8.5176282 -5.3619939) to (7.375696 8.5176282 5.3619939) with tilt (0.0022529458 0.00086012314 -0.00010245611) triclinic box = (-7.375696 -8.5176282 -5.3619939) to (7.375696 8.5176282 5.3619939) with tilt (0.0022529458 0.00086012314 -0.00010248169) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29158156 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022384061 estimated relative force accuracy = 6.7408934e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.034166667 -3.8315958 -3767.3208 -3870.436 -11844.82 -58.885243 -44.040974 -2.6185012 -88.358699 -3718.0565 -3819.8234 -11689.928 -58.115216 -43.465062 -2.5842597 Loop time of 7.81e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98040 ave 98040 max 98040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98040 Ave neighs/atom = 453.88889 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3775367345401408059 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3775367345401408059 7.3775367345401408059 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3775367345401408059 7.3775367345401408059 y final -8.5197539318314472467 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3775367345401408059 7.3775367345401408059 y final -8.5197539318314472467 8.5197539318314472467 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3775367345401408059 7.3775367345401408059 y final -8.5197539318314472467 8.5197539318314472467 z final -5.3633320226892529092 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3775367345401408059 7.3775367345401408059 y final -8.5197539318314472467 8.5197539318314472467 z final -5.3633320226892529092 5.3633320226892529092 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3775367345401408059 7.3775367345401408059 y final -8.5197539318314472467 8.5197539318314472467 z final -5.3633320226892529092 5.3633320226892529092 xy final 0.0022535080196286164274 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3775367345401408059 7.3775367345401408059 y final -8.5197539318314472467 8.5197539318314472467 z final -5.3633320226892529092 5.3633320226892529092 xy final 0.0022535080196286164274 xz final 0.00086033779607544631253 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3775367345401408059 7.3775367345401408059 y final -8.5197539318314472467 8.5197539318314472467 z final -5.3633320226892529092 5.3633320226892529092 xy final 0.0022535080196286164274 xz final 0.00086033779607544631253 yz final -0.00010250726222976818639 remap Changing box ... triclinic box = (-7.3775367 -8.5176282 -5.3619939) to (7.3775367 8.5176282 5.3619939) with tilt (0.0022529458 0.00086012314 -0.00010248169) triclinic box = (-7.3775367 -8.5197539 -5.3619939) to (7.3775367 8.5197539 5.3619939) with tilt (0.0022529458 0.00086012314 -0.00010248169) triclinic box = (-7.3775367 -8.5197539 -5.363332) to (7.3775367 8.5197539 5.363332) with tilt (0.0022529458 0.00086012314 -0.00010248169) triclinic box = (-7.3775367 -8.5197539 -5.363332) to (7.3775367 8.5197539 5.363332) with tilt (0.002253508 0.00086012314 -0.00010248169) triclinic box = (-7.3775367 -8.5197539 -5.363332) to (7.3775367 8.5197539 5.363332) with tilt (0.002253508 0.0008603378 -0.00010248169) triclinic box = (-7.3775367 -8.5197539 -5.363332) to (7.3775367 8.5197539 5.363332) with tilt (0.002253508 0.0008603378 -0.00010250726) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2915691 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022399378 estimated relative force accuracy = 6.745506e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.03906718 -3.8315553 -4600.347 -4703.4876 -12688.603 -58.869364 -44.100373 -2.6109876 -88.357766 -4540.1895 -4641.9814 -12522.677 -58.099545 -43.523684 -2.5768444 Loop time of 6.31e-07 on 1 procs for 0 steps with 216 atoms 317.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97776 ave 97776 max 97776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97776 Ave neighs/atom = 452.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3793774373182197124 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3793774373182197124 7.3793774373182197124 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3793774373182197124 7.3793774373182197124 y final -8.521879618940189971 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3793774373182197124 7.3793774373182197124 y final -8.521879618940189971 8.521879618940189971 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3793774373182197124 7.3793774373182197124 y final -8.521879618940189971 8.521879618940189971 z final -5.3646701793815410042 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3793774373182197124 7.3793774373182197124 y final -8.521879618940189971 8.521879618940189971 z final -5.3646701793815410042 5.3646701793815410042 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3793774373182197124 7.3793774373182197124 y final -8.521879618940189971 8.521879618940189971 z final -5.3646701793815410042 5.3646701793815410042 xy final 0.002254070272128524087 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3793774373182197124 7.3793774373182197124 y final -8.521879618940189971 8.521879618940189971 z final -5.3646701793815410042 5.3646701793815410042 xy final 0.002254070272128524087 xz final 0.0008605524512141877547 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3793774373182197124 7.3793774373182197124 y final -8.521879618940189971 8.521879618940189971 z final -5.3646701793815410042 5.3646701793815410042 xy final 0.002254070272128524087 xz final 0.0008605524512141877547 yz final -0.00010253283789399718687 remap Changing box ... triclinic box = (-7.3793774 -8.5197539 -5.363332) to (7.3793774 8.5197539 5.363332) with tilt (0.002253508 0.0008603378 -0.00010250726) triclinic box = (-7.3793774 -8.5218796 -5.363332) to (7.3793774 8.5218796 5.363332) with tilt (0.002253508 0.0008603378 -0.00010250726) triclinic box = (-7.3793774 -8.5218796 -5.3646702) to (7.3793774 8.5218796 5.3646702) with tilt (0.002253508 0.0008603378 -0.00010250726) triclinic box = (-7.3793774 -8.5218796 -5.3646702) to (7.3793774 8.5218796 5.3646702) with tilt (0.0022540703 0.0008603378 -0.00010250726) triclinic box = (-7.3793774 -8.5218796 -5.3646702) to (7.3793774 8.5218796 5.3646702) with tilt (0.0022540703 0.00086055245 -0.00010250726) triclinic box = (-7.3793774 -8.5218796 -5.3646702) to (7.3793774 8.5218796 5.3646702) with tilt (0.0022540703 0.00086055245 -0.00010253284) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29155664 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022414703 estimated relative force accuracy = 6.7501213e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.043969042 -3.831505 -5430.5952 -5533.4903 -13531.459 -58.786716 -44.162871 -2.5971651 -88.356605 -5359.5807 -5461.1304 -13354.511 -58.017977 -43.585365 -2.5632027 Loop time of 6.61e-07 on 1 procs for 0 steps with 216 atoms 302.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97632 ave 97632 max 97632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97632 Ave neighs/atom = 452 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3812181400962977307 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3812181400962977307 7.3812181400962977307 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3812181400962977307 7.3812181400962977307 y final -8.5240053060489291425 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3812181400962977307 7.3812181400962977307 y final -8.5240053060489291425 8.5240053060489291425 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3812181400962977307 7.3812181400962977307 y final -8.5240053060489291425 8.5240053060489291425 z final -5.366008336073828211 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3812181400962977307 7.3812181400962977307 y final -8.5240053060489291425 8.5240053060489291425 z final -5.366008336073828211 5.366008336073828211 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3812181400962977307 7.3812181400962977307 y final -8.5240053060489291425 8.5240053060489291425 z final -5.366008336073828211 5.366008336073828211 xy final 0.0022546325246284308792 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3812181400962977307 7.3812181400962977307 y final -8.5240053060489291425 8.5240053060489291425 z final -5.366008336073828211 5.366008336073828211 xy final 0.0022546325246284308792 xz final 0.00086076710635292908846 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3812181400962977307 7.3812181400962977307 y final -8.5240053060489291425 8.5240053060489291425 z final -5.366008336073828211 5.366008336073828211 xy final 0.0022546325246284308792 xz final 0.00086076710635292908846 yz final -0.00010255841355822614669 remap Changing box ... triclinic box = (-7.3812181 -8.5218796 -5.3646702) to (7.3812181 8.5218796 5.3646702) with tilt (0.0022540703 0.00086055245 -0.00010253284) triclinic box = (-7.3812181 -8.5240053 -5.3646702) to (7.3812181 8.5240053 5.3646702) with tilt (0.0022540703 0.00086055245 -0.00010253284) triclinic box = (-7.3812181 -8.5240053 -5.3660083) to (7.3812181 8.5240053 5.3660083) with tilt (0.0022540703 0.00086055245 -0.00010253284) triclinic box = (-7.3812181 -8.5240053 -5.3660083) to (7.3812181 8.5240053 5.3660083) with tilt (0.0022546325 0.00086055245 -0.00010253284) triclinic box = (-7.3812181 -8.5240053 -5.3660083) to (7.3812181 8.5240053 5.3660083) with tilt (0.0022546325 0.00086076711 -0.00010253284) triclinic box = (-7.3812181 -8.5240053 -5.3660083) to (7.3812181 8.5240053 5.3660083) with tilt (0.0022546325 0.00086076711 -0.00010255841) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29154418 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022430038 estimated relative force accuracy = 6.7547392e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.048870818 -3.8314553 -6261.7079 -6364.9296 -14373.608 -58.892472 -44.151832 -2.608449 -88.355459 -6179.8252 -6281.6971 -14185.648 -58.122351 -43.57447 -2.574339 Loop time of 6.92e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97632 ave 97632 max 97632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97632 Ave neighs/atom = 452 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3830588428743775253 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3830588428743775253 7.3830588428743775253 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3830588428743775253 7.3830588428743775253 y final -8.5261309931576700905 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3830588428743775253 7.3830588428743775253 y final -8.5261309931576700905 8.5261309931576700905 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3830588428743775253 7.3830588428743775253 y final -8.5261309931576700905 8.5261309931576700905 z final -5.367346492766116306 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3830588428743775253 7.3830588428743775253 y final -8.5261309931576700905 8.5261309931576700905 z final -5.367346492766116306 5.367346492766116306 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3830588428743775253 7.3830588428743775253 y final -8.5261309931576700905 8.5261309931576700905 z final -5.367346492766116306 5.367346492766116306 xy final 0.0022551947771283385388 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3830588428743775253 7.3830588428743775253 y final -8.5261309931576700905 8.5261309931576700905 z final -5.367346492766116306 5.367346492766116306 xy final 0.0022551947771283385388 xz final 0.00086098176149167053063 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3830588428743775253 7.3830588428743775253 y final -8.5261309931576700905 8.5261309931576700905 z final -5.367346492766116306 5.367346492766116306 xy final 0.0022551947771283385388 xz final 0.00086098176149167053063 yz final -0.00010258398922245514718 remap Changing box ... triclinic box = (-7.3830588 -8.5240053 -5.3660083) to (7.3830588 8.5240053 5.3660083) with tilt (0.0022546325 0.00086076711 -0.00010255841) triclinic box = (-7.3830588 -8.526131 -5.3660083) to (7.3830588 8.526131 5.3660083) with tilt (0.0022546325 0.00086076711 -0.00010255841) triclinic box = (-7.3830588 -8.526131 -5.3673465) to (7.3830588 8.526131 5.3673465) with tilt (0.0022546325 0.00086076711 -0.00010255841) triclinic box = (-7.3830588 -8.526131 -5.3673465) to (7.3830588 8.526131 5.3673465) with tilt (0.0022551948 0.00086076711 -0.00010255841) triclinic box = (-7.3830588 -8.526131 -5.3673465) to (7.3830588 8.526131 5.3673465) with tilt (0.0022551948 0.00086098176 -0.00010255841) triclinic box = (-7.3830588 -8.526131 -5.3673465) to (7.3830588 8.526131 5.3673465) with tilt (0.0022551948 0.00086098176 -0.00010258399) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29153172 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022445381 estimated relative force accuracy = 6.7593598e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.053772092 -3.8314004 -7092.1343 -7195.3733 -15214.866 -58.901885 -44.166054 -2.6046881 -88.354193 -6999.3924 -7101.2814 -15015.905 -58.131641 -43.588507 -2.5706273 Loop time of 7.51e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97632 ave 97632 max 97632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97632 Ave neighs/atom = 452 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3848995456524555436 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3848995456524555436 7.3848995456524555436 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3848995456524555436 7.3848995456524555436 y final -8.528256680266409262 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3848995456524555436 7.3848995456524555436 y final -8.528256680266409262 8.528256680266409262 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3848995456524555436 7.3848995456524555436 y final -8.528256680266409262 8.528256680266409262 z final -5.3686846494584035128 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3848995456524555436 7.3848995456524555436 y final -8.528256680266409262 8.528256680266409262 z final -5.3686846494584035128 5.3686846494584035128 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3848995456524555436 7.3848995456524555436 y final -8.528256680266409262 8.528256680266409262 z final -5.3686846494584035128 5.3686846494584035128 xy final 0.0022557570296282457648 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3848995456524555436 7.3848995456524555436 y final -8.528256680266409262 8.528256680266409262 z final -5.3686846494584035128 5.3686846494584035128 xy final 0.0022557570296282457648 xz final 0.00086119641663041175596 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3848995456524555436 7.3848995456524555436 y final -8.528256680266409262 8.528256680266409262 z final -5.3686846494584035128 5.3686846494584035128 xy final 0.0022557570296282457648 xz final 0.00086119641663041175596 yz final -0.00010260956488668412055 remap Changing box ... triclinic box = (-7.3848995 -8.526131 -5.3673465) to (7.3848995 8.526131 5.3673465) with tilt (0.0022551948 0.00086098176 -0.00010258399) triclinic box = (-7.3848995 -8.5282567 -5.3673465) to (7.3848995 8.5282567 5.3673465) with tilt (0.0022551948 0.00086098176 -0.00010258399) triclinic box = (-7.3848995 -8.5282567 -5.3686846) to (7.3848995 8.5282567 5.3686846) with tilt (0.0022551948 0.00086098176 -0.00010258399) triclinic box = (-7.3848995 -8.5282567 -5.3686846) to (7.3848995 8.5282567 5.3686846) with tilt (0.002255757 0.00086098176 -0.00010258399) triclinic box = (-7.3848995 -8.5282567 -5.3686846) to (7.3848995 8.5282567 5.3686846) with tilt (0.002255757 0.00086119642 -0.00010258399) triclinic box = (-7.3848995 -8.5282567 -5.3686846) to (7.3848995 8.5282567 5.3686846) with tilt (0.002255757 0.00086119642 -0.00010260956) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29151926 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022460733 estimated relative force accuracy = 6.763983e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.058673903 -3.8313399 -7921.7168 -8024.9657 -16055.109 -58.892989 -44.150098 -2.6144979 -88.352799 -7818.1266 -7920.0254 -15845.161 -58.122861 -43.572759 -2.5803088 Loop time of 6.81e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97392 ave 97392 max 97392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97392 Ave neighs/atom = 450.88889 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3867402484305344501 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3867402484305344501 7.3867402484305344501 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3867402484305344501 7.3867402484305344501 y final -8.5303823673751502099 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3867402484305344501 7.3867402484305344501 y final -8.5303823673751502099 8.5303823673751502099 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3867402484305344501 7.3867402484305344501 y final -8.5303823673751502099 8.5303823673751502099 z final -5.3700228061506916077 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3867402484305344501 7.3867402484305344501 y final -8.5303823673751502099 8.5303823673751502099 z final -5.3700228061506916077 5.3700228061506916077 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3867402484305344501 7.3867402484305344501 y final -8.5303823673751502099 8.5303823673751502099 z final -5.3700228061506916077 5.3700228061506916077 xy final 0.0022563192821281529907 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3867402484305344501 7.3867402484305344501 y final -8.5303823673751502099 8.5303823673751502099 z final -5.3700228061506916077 5.3700228061506916077 xy final 0.0022563192821281529907 xz final 0.00086141107176915319814 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3867402484305344501 7.3867402484305344501 y final -8.5303823673751502099 8.5303823673751502099 z final -5.3700228061506916077 5.3700228061506916077 xy final 0.0022563192821281529907 xz final 0.00086141107176915319814 yz final -0.00010263514055091310748 remap Changing box ... triclinic box = (-7.3867402 -8.5282567 -5.3686846) to (7.3867402 8.5282567 5.3686846) with tilt (0.002255757 0.00086119642 -0.00010260956) triclinic box = (-7.3867402 -8.5303824 -5.3686846) to (7.3867402 8.5303824 5.3686846) with tilt (0.002255757 0.00086119642 -0.00010260956) triclinic box = (-7.3867402 -8.5303824 -5.3700228) to (7.3867402 8.5303824 5.3700228) with tilt (0.002255757 0.00086119642 -0.00010260956) triclinic box = (-7.3867402 -8.5303824 -5.3700228) to (7.3867402 8.5303824 5.3700228) with tilt (0.0022563193 0.00086119642 -0.00010260956) triclinic box = (-7.3867402 -8.5303824 -5.3700228) to (7.3867402 8.5303824 5.3700228) with tilt (0.0022563193 0.00086141107 -0.00010260956) triclinic box = (-7.3867402 -8.5303824 -5.3700228) to (7.3867402 8.5303824 5.3700228) with tilt (0.0022563193 0.00086141107 -0.00010263514) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2915068 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022476094 estimated relative force accuracy = 6.7686089e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.063576359 -3.831274 -8750.3378 -8853.5308 -16894.247 -58.846131 -44.096995 -2.6617894 -88.351279 -8635.912 -8737.7555 -16673.325 -58.076616 -43.520351 -2.6269819 Loop time of 6.91e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97344 ave 97344 max 97344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97344 Ave neighs/atom = 450.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3885809512086142448 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3885809512086142448 7.3885809512086142448 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3885809512086142448 7.3885809512086142448 y final -8.5325080544838911578 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3885809512086142448 7.3885809512086142448 y final -8.5325080544838911578 8.5325080544838911578 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3885809512086142448 7.3885809512086142448 y final -8.5325080544838911578 8.5325080544838911578 z final -5.3713609628429797027 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3885809512086142448 7.3885809512086142448 y final -8.5325080544838911578 8.5325080544838911578 z final -5.3713609628429797027 5.3713609628429797027 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3885809512086142448 7.3885809512086142448 y final -8.5325080544838911578 8.5325080544838911578 z final -5.3713609628429797027 5.3713609628429797027 xy final 0.0022568815346280606503 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3885809512086142448 7.3885809512086142448 y final -8.5325080544838911578 8.5325080544838911578 z final -5.3713609628429797027 5.3713609628429797027 xy final 0.0022568815346280606503 xz final 0.00086162572690789464031 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3885809512086142448 7.3885809512086142448 y final -8.5325080544838911578 8.5325080544838911578 z final -5.3713609628429797027 5.3713609628429797027 xy final 0.0022568815346280606503 xz final 0.00086162572690789464031 yz final -0.00010266071621514209441 remap Changing box ... triclinic box = (-7.388581 -8.5303824 -5.3700228) to (7.388581 8.5303824 5.3700228) with tilt (0.0022563193 0.00086141107 -0.00010263514) triclinic box = (-7.388581 -8.5325081 -5.3700228) to (7.388581 8.5325081 5.3700228) with tilt (0.0022563193 0.00086141107 -0.00010263514) triclinic box = (-7.388581 -8.5325081 -5.371361) to (7.388581 8.5325081 5.371361) with tilt (0.0022563193 0.00086141107 -0.00010263514) triclinic box = (-7.388581 -8.5325081 -5.371361) to (7.388581 8.5325081 5.371361) with tilt (0.0022568815 0.00086141107 -0.00010263514) triclinic box = (-7.388581 -8.5325081 -5.371361) to (7.388581 8.5325081 5.371361) with tilt (0.0022568815 0.00086162573 -0.00010263514) triclinic box = (-7.388581 -8.5325081 -5.371361) to (7.388581 8.5325081 5.371361) with tilt (0.0022568815 0.00086162573 -0.00010266072) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29149435 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022491464 estimated relative force accuracy = 6.7732375e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.068479765 -3.8312045 -9578.154 -9681.4568 -17732.845 -58.919315 -44.21971 -2.600903 -88.349676 -9452.903 -9554.855 -17500.958 -58.148843 -43.64146 -2.5668917 Loop time of 7.21e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97344 ave 97344 max 97344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97344 Ave neighs/atom = 450.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3904216539866922631 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3904216539866922631 7.3904216539866922631 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3904216539866922631 7.3904216539866922631 y final -8.5346337415926303294 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3904216539866922631 7.3904216539866922631 y final -8.5346337415926303294 8.5346337415926303294 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3904216539866922631 7.3904216539866922631 y final -8.5346337415926303294 8.5346337415926303294 z final -5.3726991195352660213 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3904216539866922631 7.3904216539866922631 y final -8.5346337415926303294 8.5346337415926303294 z final -5.3726991195352660213 5.3726991195352660213 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3904216539866922631 7.3904216539866922631 y final -8.5346337415926303294 8.5346337415926303294 z final -5.3726991195352660213 5.3726991195352660213 xy final 0.0022574437871279678762 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3904216539866922631 7.3904216539866922631 y final -8.5346337415926303294 8.5346337415926303294 z final -5.3726991195352660213 5.3726991195352660213 xy final 0.0022574437871279678762 xz final 0.00086184038204663597407 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3904216539866922631 7.3904216539866922631 y final -8.5346337415926303294 8.5346337415926303294 z final -5.3726991195352660213 5.3726991195352660213 xy final 0.0022574437871279678762 xz final 0.00086184038204663597407 yz final -0.00010268629187937106779 remap Changing box ... triclinic box = (-7.3904217 -8.5325081 -5.371361) to (7.3904217 8.5325081 5.371361) with tilt (0.0022568815 0.00086162573 -0.00010266072) triclinic box = (-7.3904217 -8.5346337 -5.371361) to (7.3904217 8.5346337 5.371361) with tilt (0.0022568815 0.00086162573 -0.00010266072) triclinic box = (-7.3904217 -8.5346337 -5.3726991) to (7.3904217 8.5346337 5.3726991) with tilt (0.0022568815 0.00086162573 -0.00010266072) triclinic box = (-7.3904217 -8.5346337 -5.3726991) to (7.3904217 8.5346337 5.3726991) with tilt (0.0022574438 0.00086162573 -0.00010266072) triclinic box = (-7.3904217 -8.5346337 -5.3726991) to (7.3904217 8.5346337 5.3726991) with tilt (0.0022574438 0.00086184038 -0.00010266072) triclinic box = (-7.3904217 -8.5346337 -5.3726991) to (7.3904217 8.5346337 5.3726991) with tilt (0.0022574438 0.00086184038 -0.00010268629) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29148189 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022506842 estimated relative force accuracy = 6.7778686e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.073382368 -3.8311296 -10405.093 -10508.442 -18570.4 -58.942649 -44.214693 -2.606043 -88.347948 -10269.028 -10371.026 -18327.56 -58.171872 -43.63651 -2.5719645 Loop time of 7.21e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97344 ave 97344 max 97344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97344 Ave neighs/atom = 450.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3922623567647720577 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3922623567647720577 7.3922623567647720577 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3922623567647720577 7.3922623567647720577 y final -8.5367594287013712773 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3922623567647720577 7.3922623567647720577 y final -8.5367594287013712773 8.5367594287013712773 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3922623567647720577 7.3922623567647720577 y final -8.5367594287013712773 8.5367594287013712773 z final -5.3740372762275550045 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3922623567647720577 7.3922623567647720577 y final -8.5367594287013712773 8.5367594287013712773 z final -5.3740372762275550045 5.3740372762275550045 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3922623567647720577 7.3922623567647720577 y final -8.5367594287013712773 8.5367594287013712773 z final -5.3740372762275550045 5.3740372762275550045 xy final 0.0022580060396278751021 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3922623567647720577 7.3922623567647720577 y final -8.5367594287013712773 8.5367594287013712773 z final -5.3740372762275550045 5.3740372762275550045 xy final 0.0022580060396278751021 xz final 0.00086205503718537741624 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3922623567647720577 7.3922623567647720577 y final -8.5367594287013712773 8.5367594287013712773 z final -5.3740372762275550045 5.3740372762275550045 xy final 0.0022580060396278751021 xz final 0.00086205503718537741624 yz final -0.00010271186754360006827 remap Changing box ... triclinic box = (-7.3922624 -8.5346337 -5.3726991) to (7.3922624 8.5346337 5.3726991) with tilt (0.0022574438 0.00086184038 -0.00010268629) triclinic box = (-7.3922624 -8.5367594 -5.3726991) to (7.3922624 8.5367594 5.3726991) with tilt (0.0022574438 0.00086184038 -0.00010268629) triclinic box = (-7.3922624 -8.5367594 -5.3740373) to (7.3922624 8.5367594 5.3740373) with tilt (0.0022574438 0.00086184038 -0.00010268629) triclinic box = (-7.3922624 -8.5367594 -5.3740373) to (7.3922624 8.5367594 5.3740373) with tilt (0.002258006 0.00086184038 -0.00010268629) triclinic box = (-7.3922624 -8.5367594 -5.3740373) to (7.3922624 8.5367594 5.3740373) with tilt (0.002258006 0.00086205504 -0.00010268629) triclinic box = (-7.3922624 -8.5367594 -5.3740373) to (7.3922624 8.5367594 5.3740373) with tilt (0.002258006 0.00086205504 -0.00010271187) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29146944 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022522229 estimated relative force accuracy = 6.7825025e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.078285736 -3.83105 -11231.275 -11334.617 -19407.188 -58.924704 -44.242207 -2.5992091 -88.346114 -11084.406 -11186.397 -19153.406 -58.154161 -43.663663 -2.5652199 Loop time of 6.72e-07 on 1 procs for 0 steps with 216 atoms 148.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.72e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97344 ave 97344 max 97344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97344 Ave neighs/atom = 450.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3941030595428509642 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3941030595428509642 7.3941030595428509642 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3941030595428509642 7.3941030595428509642 y final -8.5388851158101122252 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3941030595428509642 7.3941030595428509642 y final -8.5388851158101122252 8.5388851158101122252 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3941030595428509642 7.3941030595428509642 y final -8.5388851158101122252 8.5388851158101122252 z final -5.3753754329198430995 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3941030595428509642 7.3941030595428509642 y final -8.5388851158101122252 8.5388851158101122252 z final -5.3753754329198430995 5.3753754329198430995 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3941030595428509642 7.3941030595428509642 y final -8.5388851158101122252 8.5388851158101122252 z final -5.3753754329198430995 5.3753754329198430995 xy final 0.0022585682921277827617 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3941030595428509642 7.3941030595428509642 y final -8.5388851158101122252 8.5388851158101122252 z final -5.3753754329198430995 5.3753754329198430995 xy final 0.0022585682921277827617 xz final 0.00086226969232411885841 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3941030595428509642 7.3941030595428509642 y final -8.5388851158101122252 8.5388851158101122252 z final -5.3753754329198430995 5.3753754329198430995 xy final 0.0022585682921277827617 xz final 0.00086226969232411885841 yz final -0.0001027374432078290552 remap Changing box ... triclinic box = (-7.3941031 -8.5367594 -5.3740373) to (7.3941031 8.5367594 5.3740373) with tilt (0.002258006 0.00086205504 -0.00010271187) triclinic box = (-7.3941031 -8.5388851 -5.3740373) to (7.3941031 8.5388851 5.3740373) with tilt (0.002258006 0.00086205504 -0.00010271187) triclinic box = (-7.3941031 -8.5388851 -5.3753754) to (7.3941031 8.5388851 5.3753754) with tilt (0.002258006 0.00086205504 -0.00010271187) triclinic box = (-7.3941031 -8.5388851 -5.3753754) to (7.3941031 8.5388851 5.3753754) with tilt (0.0022585683 0.00086205504 -0.00010271187) triclinic box = (-7.3941031 -8.5388851 -5.3753754) to (7.3941031 8.5388851 5.3753754) with tilt (0.0022585683 0.00086226969 -0.00010271187) triclinic box = (-7.3941031 -8.5388851 -5.3753754) to (7.3941031 8.5388851 5.3753754) with tilt (0.0022585683 0.00086226969 -0.00010273744) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29145699 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022537626 estimated relative force accuracy = 6.787139e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.083189605 -3.8309652 -12056.507 -12159.894 -20242.984 -58.946904 -44.247485 -2.6043598 -88.344158 -11898.847 -12000.883 -19978.272 -58.176072 -43.668873 -2.5703033 Loop time of 5.51e-07 on 1 procs for 0 steps with 216 atoms 181.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97344 ave 97344 max 97344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97344 Ave neighs/atom = 450.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3959437623209289825 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3959437623209289825 7.3959437623209289825 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3959437623209289825 7.3959437623209289825 y final -8.5410108029188513967 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3959437623209289825 7.3959437623209289825 y final -8.5410108029188513967 8.5410108029188513967 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3959437623209289825 7.3959437623209289825 y final -8.5410108029188513967 8.5410108029188513967 z final -5.3767135896121294181 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3959437623209289825 7.3959437623209289825 y final -8.5410108029188513967 8.5410108029188513967 z final -5.3767135896121294181 5.3767135896121294181 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3959437623209289825 7.3959437623209289825 y final -8.5410108029188513967 8.5410108029188513967 z final -5.3767135896121294181 5.3767135896121294181 xy final 0.002259130544627689554 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3959437623209289825 7.3959437623209289825 y final -8.5410108029188513967 8.5410108029188513967 z final -5.3767135896121294181 5.3767135896121294181 xy final 0.002259130544627689554 xz final 0.00086248434746286008375 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3959437623209289825 7.3959437623209289825 y final -8.5410108029188513967 8.5410108029188513967 z final -5.3767135896121294181 5.3767135896121294181 xy final 0.002259130544627689554 xz final 0.00086248434746286008375 yz final -0.00010276301887205802857 remap Changing box ... triclinic box = (-7.3959438 -8.5388851 -5.3753754) to (7.3959438 8.5388851 5.3753754) with tilt (0.0022585683 0.00086226969 -0.00010273744) triclinic box = (-7.3959438 -8.5410108 -5.3753754) to (7.3959438 8.5410108 5.3753754) with tilt (0.0022585683 0.00086226969 -0.00010273744) triclinic box = (-7.3959438 -8.5410108 -5.3767136) to (7.3959438 8.5410108 5.3767136) with tilt (0.0022585683 0.00086226969 -0.00010273744) triclinic box = (-7.3959438 -8.5410108 -5.3767136) to (7.3959438 8.5410108 5.3767136) with tilt (0.0022591305 0.00086226969 -0.00010273744) triclinic box = (-7.3959438 -8.5410108 -5.3767136) to (7.3959438 8.5410108 5.3767136) with tilt (0.0022591305 0.00086248435 -0.00010273744) triclinic box = (-7.3959438 -8.5410108 -5.3767136) to (7.3959438 8.5410108 5.3767136) with tilt (0.0022591305 0.00086248435 -0.00010276302) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29144453 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022553031 estimated relative force accuracy = 6.7917782e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.088093237 -3.8308766 -12880.951 -12984.211 -21078.173 -58.818207 -44.270496 -2.5994512 -88.342113 -12712.511 -12814.42 -20802.539 -58.049057 -43.691582 -2.5654589 Loop time of 5.92e-07 on 1 procs for 0 steps with 216 atoms 168.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.92e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97200 ave 97200 max 97200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97200 Ave neighs/atom = 450 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3977844650990087771 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3977844650990087771 7.3977844650990087771 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3977844650990087771 7.3977844650990087771 y final -8.5431364900275923446 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3977844650990087771 7.3977844650990087771 y final -8.5431364900275923446 8.5431364900275923446 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3977844650990087771 7.3977844650990087771 y final -8.5431364900275923446 8.5431364900275923446 z final -5.3780517463044184012 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3977844650990087771 7.3977844650990087771 y final -8.5431364900275923446 8.5431364900275923446 z final -5.3780517463044184012 5.3780517463044184012 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3977844650990087771 7.3977844650990087771 y final -8.5431364900275923446 8.5431364900275923446 z final -5.3780517463044184012 5.3780517463044184012 xy final 0.0022596927971275972136 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3977844650990087771 7.3977844650990087771 y final -8.5431364900275923446 8.5431364900275923446 z final -5.3780517463044184012 5.3780517463044184012 xy final 0.0022596927971275972136 xz final 0.00086269900260160152592 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3977844650990087771 7.3977844650990087771 y final -8.5431364900275923446 8.5431364900275923446 z final -5.3780517463044184012 5.3780517463044184012 xy final 0.0022596927971275972136 xz final 0.00086269900260160152592 yz final -0.0001027885945362870155 remap Changing box ... triclinic box = (-7.3977845 -8.5410108 -5.3767136) to (7.3977845 8.5410108 5.3767136) with tilt (0.0022591305 0.00086248435 -0.00010276302) triclinic box = (-7.3977845 -8.5431365 -5.3767136) to (7.3977845 8.5431365 5.3767136) with tilt (0.0022591305 0.00086248435 -0.00010276302) triclinic box = (-7.3977845 -8.5431365 -5.3780517) to (7.3977845 8.5431365 5.3780517) with tilt (0.0022591305 0.00086248435 -0.00010276302) triclinic box = (-7.3977845 -8.5431365 -5.3780517) to (7.3977845 8.5431365 5.3780517) with tilt (0.0022596928 0.00086248435 -0.00010276302) triclinic box = (-7.3977845 -8.5431365 -5.3780517) to (7.3977845 8.5431365 5.3780517) with tilt (0.0022596928 0.000862699 -0.00010276302) triclinic box = (-7.3977845 -8.5431365 -5.3780517) to (7.3977845 8.5431365 5.3780517) with tilt (0.0022596928 0.000862699 -0.00010278859) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29143208 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022568444 estimated relative force accuracy = 6.79642e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.092997057 -3.8307758 -13701.933 -13805.358 -21912.165 -58.952655 -44.279121 -2.597689 -88.33979 -13522.756 -13624.829 -21625.625 -58.181747 -43.700095 -2.5637197 Loop time of 6.51e-07 on 1 procs for 0 steps with 216 atoms 153.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97200 ave 97200 max 97200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97200 Ave neighs/atom = 450 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3996251678770859073 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3996251678770859073 7.3996251678770859073 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3996251678770859073 7.3996251678770859073 y final -8.5452621771363315162 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3996251678770859073 7.3996251678770859073 y final -8.5452621771363315162 8.5452621771363315162 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3996251678770859073 7.3996251678770859073 y final -8.5452621771363315162 8.5452621771363315162 z final -5.3793899029967047198 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3996251678770859073 7.3996251678770859073 y final -8.5452621771363315162 8.5452621771363315162 z final -5.3793899029967047198 5.3793899029967047198 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3996251678770859073 7.3996251678770859073 y final -8.5452621771363315162 8.5452621771363315162 z final -5.3793899029967047198 5.3793899029967047198 xy final 0.0022602550496275044395 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3996251678770859073 7.3996251678770859073 y final -8.5452621771363315162 8.5452621771363315162 z final -5.3793899029967047198 5.3793899029967047198 xy final 0.0022602550496275044395 xz final 0.00086291365774034275125 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3996251678770859073 7.3996251678770859073 y final -8.5452621771363315162 8.5452621771363315162 z final -5.3793899029967047198 5.3793899029967047198 xy final 0.0022602550496275044395 xz final 0.00086291365774034275125 yz final -0.00010281417020051598888 remap Changing box ... triclinic box = (-7.3996252 -8.5431365 -5.3780517) to (7.3996252 8.5431365 5.3780517) with tilt (0.0022596928 0.000862699 -0.00010278859) triclinic box = (-7.3996252 -8.5452622 -5.3780517) to (7.3996252 8.5452622 5.3780517) with tilt (0.0022596928 0.000862699 -0.00010278859) triclinic box = (-7.3996252 -8.5452622 -5.3793899) to (7.3996252 8.5452622 5.3793899) with tilt (0.0022596928 0.000862699 -0.00010278859) triclinic box = (-7.3996252 -8.5452622 -5.3793899) to (7.3996252 8.5452622 5.3793899) with tilt (0.002260255 0.000862699 -0.00010278859) triclinic box = (-7.3996252 -8.5452622 -5.3793899) to (7.3996252 8.5452622 5.3793899) with tilt (0.002260255 0.00086291366 -0.00010278859) triclinic box = (-7.3996252 -8.5452622 -5.3793899) to (7.3996252 8.5452622 5.3793899) with tilt (0.002260255 0.00086291366 -0.00010281417) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29141963 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022583867 estimated relative force accuracy = 6.8010645e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.097901513 -3.8306764 -14524.612 -14628.062 -22745.362 -58.96475 -44.302596 -2.5935863 -88.337498 -14334.677 -14436.774 -22447.926 -58.193683 -43.723263 -2.5596706 Loop time of 6.11e-07 on 1 procs for 0 steps with 216 atoms 163.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97200 ave 97200 max 97200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97200 Ave neighs/atom = 450 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(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 226.18670869109433852 found at scale 0.99975000000000002753 at step number -1 change_box all x final $(v_argminscale*v_xlo_orig) $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.3609704095374306476 $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.3609704095374306476 7.3609704095374306476 y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.3609704095374306476 7.3609704095374306476 y final -8.5006227478527840447 $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.3609704095374306476 7.3609704095374306476 y final -8.5006227478527840447 8.5006227478527840447 z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.3609704095374306476 7.3609704095374306476 y final -8.5006227478527840447 8.5006227478527840447 z final -5.3512886124586636072 $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.3609704095374306476 7.3609704095374306476 y final -8.5006227478527840447 8.5006227478527840447 z final -5.3512886124586636072 5.3512886124586636072 xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.3609704095374306476 7.3609704095374306476 y final -8.5006227478527840447 8.5006227478527840447 z final -5.3512886124586636072 5.3512886124586636072 xy final 0.0022484477471294505267 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.3609704095374306476 7.3609704095374306476 y final -8.5006227478527840447 8.5006227478527840447 z final -5.3512886124586636072 5.3512886124586636072 xy final 0.0022484477471294505267 xz final 0.00085840589982677398349 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.3609704095374306476 7.3609704095374306476 y final -8.5006227478527840447 8.5006227478527840447 z final -5.3512886124586636072 5.3512886124586636072 xy final 0.0022484477471294505267 xz final 0.00085840589982677398349 yz final -0.00010227708125170733113 remap Changing box ... triclinic box = (-7.3609704 -8.5452622 -5.3793899) to (7.3609704 8.5452622 5.3793899) with tilt (0.002260255 0.00086291366 -0.00010281417) triclinic box = (-7.3609704 -8.5006227 -5.3793899) to (7.3609704 8.5006227 5.3793899) with tilt (0.002260255 0.00086291366 -0.00010281417) triclinic box = (-7.3609704 -8.5006227 -5.3512886) to (7.3609704 8.5006227 5.3512886) with tilt (0.002260255 0.00086291366 -0.00010281417) triclinic box = (-7.3609704 -8.5006227 -5.3512886) to (7.3609704 8.5006227 5.3512886) with tilt (0.0022484477 0.00086291366 -0.00010281417) triclinic box = (-7.3609704 -8.5006227 -5.3512886) to (7.3609704 8.5006227 5.3512886) with tilt (0.0022484477 0.0008584059 -0.00010281417) triclinic box = (-7.3609704 -8.5006227 -5.3512886) to (7.3609704 8.5006227 5.3512886) with tilt (0.0022484477 0.0008584059 -0.00010227708) # 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) = 0.29168129 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022261844 estimated relative force accuracy = 6.7040882e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.91 | 15.91 | 15.91 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0 -3.8317526 2926.4817 2823.4853 -5062.4159 -58.857627 -44.005144 -2.6075575 -88.362316 2888.2129 2786.5633 -4996.2161 -58.087962 -43.429701 -2.5734591 256 0 -3.831771 2544.5062 2458.124 -4447.3712 -54.531412 -36.313053 -2.3561717 -88.362739 2511.2324 2425.9798 -4389.2141 -53.81832 -35.838196 -2.3253607 Loop time of 0.286162 on 1 procs for 10 steps with 216 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -88.3623157933081 -88.3627386611167 -88.3627386611167 Force two-norm initial, final = 250.35739 219.14838 Force max component initial, final = 195.19715 171.55332 Final line search alpha, max atom move = 3.5577951e-11 6.1035156e-09 Iterations, force evaluations = 10 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12706 | 0.12706 | 0.12706 | 0.0 | 44.40 Bond | 0.0050153 | 0.0050153 | 0.0050153 | 0.0 | 1.75 Kspace | 0.052632 | 0.052632 | 0.052632 | 0.0 | 18.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013074 | 0.0013074 | 0.0013074 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0026e-05 | 7.0026e-05 | 7.0026e-05 | 0.0 | 0.02 Other | | 0.1001 | | | 34.97 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98496 ave 98496 max 98496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98496 Ave neighs/atom = 456 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 unfix 2 min_style fire min_modify integrator verlet tmax 2.0 tmin 0.0 minimize 0.0 $(v_ftol*v__u_force) 10000 700000 minimize 0.0 0.2306054801206949556 10000 700000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29168167 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022260556 estimated relative force accuracy = 6.7037002e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 256 0.0077879147 -3.831771 2543.6358 2457.2408 -4447.6299 -54.534009 -36.311294 -2.3595405 -88.362739 2510.3734 2425.1081 -4389.4694 -53.820882 -35.836461 -2.3286855 317 0.00059126583 -3.8317683 2346.6919 2251.5148 -4942.7871 -57.213806 -39.925651 -1.8716828 -88.362676 2316.0048 2222.0723 -4878.1516 -56.465636 -39.403554 -1.8472073 Loop time of 0.190032 on 1 procs for 61 steps with 216 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 = -88.3627386621983 -88.3626758670645 -88.3626763179022 Force two-norm initial, final = 2.6926284 0.2009239 Force max component initial, final = 0.17959358 0.013634914 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 61 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13044 | 0.13044 | 0.13044 | 0.0 | 68.64 Bond | 0.0045368 | 0.0045368 | 0.0045368 | 0.0 | 2.39 Kspace | 0.053266 | 0.053266 | 0.053266 | 0.0 | 28.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013257 | 0.0013257 | 0.0013257 | 0.0 | 0.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000465 | | | 0.24 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98496 ave 98496 max 98496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98496 Ave neighs/atom = 456 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "(${fmax_eVperA}<${ftol}) && ($(abs(v_pxx_bar))<${stol}) && ($(abs(v_pyy_bar))<${stol}) && ($(abs(v_pzz_bar))<${stol}) && ($(abs(v_pxy_bar))<${stol}) && ($(abs(v_pxz_bar))<${stol}) && ($(abs(v_pyz_bar))<${stol})" then "jump SELF break" next num jump SELF minloop print "===========================" =========================== print "Minimization iteration: ${num} " Minimization iteration: 4 print "===========================" =========================== # Perform an isotropic energy scan variable xlo_orig string $(xlo) variable xlo_orig string -7.3624974020753546355 variable xhi_orig string $(xhi) variable xhi_orig string 7.3624974020753546355 variable ylo_orig string $(ylo) variable ylo_orig string -8.5023248219988989405 variable yhi_orig string $(yhi) variable yhi_orig string 8.5023248219988989405 variable zlo_orig string $(zlo) variable zlo_orig string -5.3493597446589955524 variable zhi_orig string $(zhi) variable zhi_orig string 5.3493597446589955524 variable xy_orig string $(xy) variable xy_orig string 0.002194060447425239934 variable xz_orig string $(xz) variable xz_orig string 0.00079640434235469256905 variable yz_orig string $(yz) variable yz_orig string -0.0001074414954790398806 variable minpress string 1e99 variable currscale equal 1+v_scalestep*(v_stepnum) variable stepnum loop -20 20 variable scalestep string 2.5e-4 label startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3256849150649774316 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3256849150649774316 7.3256849150649774316 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3256849150649774316 7.3256849150649774316 y final -8.4598131978889039573 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3256849150649774316 7.3256849150649774316 y final -8.4598131978889039573 8.4598131978889039573 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3256849150649774316 7.3256849150649774316 y final -8.4598131978889039573 8.4598131978889039573 z final -5.3226129459357007789 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3256849150649774316 7.3256849150649774316 y final -8.4598131978889039573 8.4598131978889039573 z final -5.3226129459357007789 5.3226129459357007789 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3256849150649774316 7.3256849150649774316 y final -8.4598131978889039573 8.4598131978889039573 z final -5.3226129459357007789 5.3226129459357007789 xy final 0.0021830901451881136455 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3256849150649774316 7.3256849150649774316 y final -8.4598131978889039573 8.4598131978889039573 z final -5.3226129459357007789 5.3226129459357007789 xy final 0.0021830901451881136455 xz final 0.00079242232064291910024 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3256849150649774316 7.3256849150649774316 y final -8.4598131978889039573 8.4598131978889039573 z final -5.3226129459357007789 5.3226129459357007789 xy final 0.0021830901451881136455 xz final 0.00079242232064291910024 yz final -0.00010690428800164468676 remap Changing box ... triclinic box = (-7.3256849 -8.5023248 -5.3493597) to (7.3256849 8.5023248 5.3493597) with tilt (0.0021940604 0.00079640434 -0.0001074415) triclinic box = (-7.3256849 -8.4598132 -5.3493597) to (7.3256849 8.4598132 5.3493597) with tilt (0.0021940604 0.00079640434 -0.0001074415) triclinic box = (-7.3256849 -8.4598132 -5.3226129) to (7.3256849 8.4598132 5.3226129) with tilt (0.0021940604 0.00079640434 -0.0001074415) triclinic box = (-7.3256849 -8.4598132 -5.3226129) to (7.3256849 8.4598132 5.3226129) with tilt (0.0021830901 0.00079640434 -0.0001074415) triclinic box = (-7.3256849 -8.4598132 -5.3226129) to (7.3256849 8.4598132 5.3226129) with tilt (0.0021830901 0.00079242232 -0.0001074415) triclinic box = (-7.3256849 -8.4598132 -5.3226129) to (7.3256849 8.4598132 5.3226129) with tilt (0.0021830901 0.00079242232 -0.00010690429) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2919312 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0002195757 estimated relative force accuracy = 6.612457e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.098151579 -3.8308216 19329.465 19234.718 12262.199 -57.089988 -39.644174 -1.8910059 -88.340844 19076.698 18983.19 12101.85 -56.343438 -39.125757 -1.8662777 Loop time of 7.82e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102672 ave 102672 max 102672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102672 Ave neighs/atom = 475.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 16720.57938870095677 variable argminscale string $(v_currscale) variable argminscale string 0.99499999999999999556 variable argminstep string $(v_stepnum) variable argminstep string -20 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3275255394154967803 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3275255394154967803 7.3275255394154967803 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3275255394154967803 7.3275255394154967803 y final -8.4619387790944031735 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3275255394154967803 7.3275255394154967803 y final -8.4619387790944031735 8.4619387790944031735 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3275255394154967803 7.3275255394154967803 y final -8.4619387790944031735 8.4619387790944031735 z final -5.3239502858718648071 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3275255394154967803 7.3275255394154967803 y final -8.4619387790944031735 8.4619387790944031735 z final -5.3239502858718648071 5.3239502858718648071 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3275255394154967803 7.3275255394154967803 y final -8.4619387790944031735 8.4619387790944031735 z final -5.3239502858718648071 5.3239502858718648071 xy final 0.0021836386602999699816 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3275255394154967803 7.3275255394154967803 y final -8.4619387790944031735 8.4619387790944031735 z final -5.3239502858718648071 5.3239502858718648071 xy final 0.0021836386602999699816 xz final 0.00079262142172850777368 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3275255394154967803 7.3275255394154967803 y final -8.4619387790944031735 8.4619387790944031735 z final -5.3239502858718648071 5.3239502858718648071 xy final 0.0021836386602999699816 xz final 0.00079262142172850777368 yz final -0.00010693114837551444035 remap Changing box ... triclinic box = (-7.3275255 -8.4598132 -5.3226129) to (7.3275255 8.4598132 5.3226129) with tilt (0.0021830901 0.00079242232 -0.00010690429) triclinic box = (-7.3275255 -8.4619388 -5.3226129) to (7.3275255 8.4619388 5.3226129) with tilt (0.0021830901 0.00079242232 -0.00010690429) triclinic box = (-7.3275255 -8.4619388 -5.3239503) to (7.3275255 8.4619388 5.3239503) with tilt (0.0021830901 0.00079242232 -0.00010690429) triclinic box = (-7.3275255 -8.4619388 -5.3239503) to (7.3275255 8.4619388 5.3239503) with tilt (0.0021836387 0.00079242232 -0.00010690429) triclinic box = (-7.3275255 -8.4619388 -5.3239503) to (7.3275255 8.4619388 5.3239503) with tilt (0.0021836387 0.00079262142 -0.00010690429) triclinic box = (-7.3275255 -8.4619388 -5.3239503) to (7.3275255 8.4619388 5.3239503) with tilt (0.0021836387 0.00079262142 -0.00010693115) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29191872 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00021972636 estimated relative force accuracy = 6.616994e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.093260821 -3.830916 18471.555 18376.888 11393.145 -57.122502 -39.677818 -1.8901925 -88.343023 18230.008 18136.578 11244.16 -56.375527 -39.158961 -1.8654749 Loop time of 8.32e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102672 ave 102672 max 102672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102672 Ave neighs/atom = 475.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 15870.248516139907224 variable argminscale string $(v_currscale) variable argminscale string 0.99524999999999996803 variable argminstep string $(v_stepnum) variable argminstep string -19 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.329366163766016129 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.329366163766016129 7.329366163766016129 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.329366163766016129 7.329366163766016129 y final -8.4640643602999041661 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.329366163766016129 7.329366163766016129 y final -8.4640643602999041661 8.4640643602999041661 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.329366163766016129 7.329366163766016129 y final -8.4640643602999041661 8.4640643602999041661 z final -5.3252876258080306116 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.329366163766016129 7.329366163766016129 y final -8.4640643602999041661 8.4640643602999041661 z final -5.3252876258080306116 5.3252876258080306116 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.329366163766016129 7.329366163766016129 y final -8.4640643602999041661 8.4640643602999041661 z final -5.3252876258080306116 5.3252876258080306116 xy final 0.0021841871754118263177 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.329366163766016129 7.329366163766016129 y final -8.4640643602999041661 8.4640643602999041661 z final -5.3252876258080306116 5.3252876258080306116 xy final 0.0021841871754118263177 xz final 0.00079282052281409644712 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.329366163766016129 7.329366163766016129 y final -8.4640643602999041661 8.4640643602999041661 z final -5.3252876258080306116 5.3252876258080306116 xy final 0.0021841871754118263177 xz final 0.00079282052281409644712 yz final -0.0001069580087493842075 remap Changing box ... triclinic box = (-7.3293662 -8.4619388 -5.3239503) to (7.3293662 8.4619388 5.3239503) with tilt (0.0021836387 0.00079262142 -0.00010693115) triclinic box = (-7.3293662 -8.4640644 -5.3239503) to (7.3293662 8.4640644 5.3239503) with tilt (0.0021836387 0.00079262142 -0.00010693115) triclinic box = (-7.3293662 -8.4640644 -5.3252876) to (7.3293662 8.4640644 5.3252876) with tilt (0.0021836387 0.00079262142 -0.00010693115) triclinic box = (-7.3293662 -8.4640644 -5.3252876) to (7.3293662 8.4640644 5.3252876) with tilt (0.0021841872 0.00079262142 -0.00010693115) triclinic box = (-7.3293662 -8.4640644 -5.3252876) to (7.3293662 8.4640644 5.3252876) with tilt (0.0021841872 0.00079282052 -0.00010693115) triclinic box = (-7.3293662 -8.4640644 -5.3252876) to (7.3293662 8.4640644 5.3252876) with tilt (0.0021841872 0.00079282052 -0.00010695801) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29190623 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0002198771 estimated relative force accuracy = 6.6215336e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.088369163 -3.8310063 17614.536 17519.727 10524.776 -57.115525 -39.700179 -1.8836053 -88.345106 17384.195 17290.626 10387.147 -56.368641 -39.18103 -1.8589739 Loop time of 6.72e-07 on 1 procs for 0 steps with 216 atoms 148.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.72e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102384 ave 102384 max 102384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102384 Ave neighs/atom = 474 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 15020.655976390060459 variable argminscale string $(v_currscale) variable argminscale string 0.99550000000000005151 variable argminstep string $(v_stepnum) variable argminstep string -18 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3312067881165345895 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3312067881165345895 7.3312067881165345895 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3312067881165345895 7.3312067881165345895 y final -8.4661899415054033824 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3312067881165345895 7.3312067881165345895 y final -8.4661899415054033824 8.4661899415054033824 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3312067881165345895 7.3312067881165345895 y final -8.4661899415054033824 8.4661899415054033824 z final -5.3266249657441946397 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3312067881165345895 7.3312067881165345895 y final -8.4661899415054033824 8.4661899415054033824 z final -5.3266249657441946397 5.3266249657441946397 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3312067881165345895 7.3312067881165345895 y final -8.4661899415054033824 8.4661899415054033824 z final -5.3266249657441946397 5.3266249657441946397 xy final 0.0021847356905236826538 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3312067881165345895 7.3312067881165345895 y final -8.4661899415054033824 8.4661899415054033824 z final -5.3266249657441946397 5.3266249657441946397 xy final 0.0021847356905236826538 xz final 0.00079301962389968512056 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3312067881165345895 7.3312067881165345895 y final -8.4661899415054033824 8.4661899415054033824 z final -5.3266249657441946397 5.3266249657441946397 xy final 0.0021847356905236826538 xz final 0.00079301962389968512056 yz final -0.00010698486912325396109 remap Changing box ... triclinic box = (-7.3312068 -8.4640644 -5.3252876) to (7.3312068 8.4640644 5.3252876) with tilt (0.0021841872 0.00079282052 -0.00010695801) triclinic box = (-7.3312068 -8.4661899 -5.3252876) to (7.3312068 8.4661899 5.3252876) with tilt (0.0021841872 0.00079282052 -0.00010695801) triclinic box = (-7.3312068 -8.4661899 -5.326625) to (7.3312068 8.4661899 5.326625) with tilt (0.0021841872 0.00079282052 -0.00010695801) triclinic box = (-7.3312068 -8.4661899 -5.326625) to (7.3312068 8.4661899 5.326625) with tilt (0.0021847357 0.00079282052 -0.00010695801) triclinic box = (-7.3312068 -8.4661899 -5.326625) to (7.3312068 8.4661899 5.326625) with tilt (0.0021847357 0.00079301962 -0.00010695801) triclinic box = (-7.3312068 -8.4661899 -5.326625) to (7.3312068 8.4661899 5.326625) with tilt (0.0021847357 0.00079301962 -0.00010698487) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29189375 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022002793 estimated relative force accuracy = 6.6260759e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.083478057 -3.8310894 16758.669 16663.869 9657.7438 -57.104829 -39.68752 -1.8876925 -88.347021 16539.521 16445.96 9531.452 -56.358085 -39.168537 -1.8630077 Loop time of 6.41e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102264 ave 102264 max 102264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102264 Ave neighs/atom = 473.44444 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 14172.310996494772553 variable argminscale string $(v_currscale) variable argminscale string 0.99575000000000002398 variable argminstep string $(v_stepnum) variable argminstep string -17 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.33304741246705305 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.33304741246705305 7.33304741246705305 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.33304741246705305 7.33304741246705305 y final -8.4683155227109025986 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.33304741246705305 7.33304741246705305 y final -8.4683155227109025986 8.4683155227109025986 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.33304741246705305 7.33304741246705305 y final -8.4683155227109025986 8.4683155227109025986 z final -5.327962305680359556 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.33304741246705305 7.33304741246705305 y final -8.4683155227109025986 8.4683155227109025986 z final -5.327962305680359556 5.327962305680359556 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.33304741246705305 7.33304741246705305 y final -8.4683155227109025986 8.4683155227109025986 z final -5.327962305680359556 5.327962305680359556 xy final 0.0021852842056355389899 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.33304741246705305 7.33304741246705305 y final -8.4683155227109025986 8.4683155227109025986 z final -5.327962305680359556 5.327962305680359556 xy final 0.0021852842056355389899 xz final 0.00079321872498527379401 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.33304741246705305 7.33304741246705305 y final -8.4683155227109025986 8.4683155227109025986 z final -5.327962305680359556 5.327962305680359556 xy final 0.0021852842056355389899 xz final 0.00079321872498527379401 yz final -0.00010701172949712371468 remap Changing box ... triclinic box = (-7.3330474 -8.4661899 -5.326625) to (7.3330474 8.4661899 5.326625) with tilt (0.0021847357 0.00079301962 -0.00010698487) triclinic box = (-7.3330474 -8.4683155 -5.326625) to (7.3330474 8.4683155 5.326625) with tilt (0.0021847357 0.00079301962 -0.00010698487) triclinic box = (-7.3330474 -8.4683155 -5.3279623) to (7.3330474 8.4683155 5.3279623) with tilt (0.0021847357 0.00079301962 -0.00010698487) triclinic box = (-7.3330474 -8.4683155 -5.3279623) to (7.3330474 8.4683155 5.3279623) with tilt (0.0021852842 0.00079301962 -0.00010698487) triclinic box = (-7.3330474 -8.4683155 -5.3279623) to (7.3330474 8.4683155 5.3279623) with tilt (0.0021852842 0.00079321872 -0.00010698487) triclinic box = (-7.3330474 -8.4683155 -5.3279623) to (7.3330474 8.4683155 5.3279623) with tilt (0.0021852842 0.00079321872 -0.00010701173) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29188127 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022017886 estimated relative force accuracy = 6.6306208e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.078586312 -3.8311693 15903.467 15808.616 8791.5226 -57.129917 -39.699479 -1.8877407 -88.348863 15695.502 15601.891 8676.5582 -56.382845 -39.180339 -1.8630552 Loop time of 7.11e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102240 ave 102240 max 102240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102240 Ave neighs/atom = 473.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 13324.650520981524096 variable argminscale string $(v_currscale) variable argminscale string 0.99599999999999999645 variable argminstep string $(v_stepnum) variable argminstep string -16 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3348880368175715105 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3348880368175715105 7.3348880368175715105 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3348880368175715105 7.3348880368175715105 y final -8.4704411039164035913 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3348880368175715105 7.3348880368175715105 y final -8.4704411039164035913 8.4704411039164035913 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3348880368175715105 7.3348880368175715105 y final -8.4704411039164035913 8.4704411039164035913 z final -5.3292996456165244723 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3348880368175715105 7.3348880368175715105 y final -8.4704411039164035913 8.4704411039164035913 z final -5.3292996456165244723 5.3292996456165244723 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3348880368175715105 7.3348880368175715105 y final -8.4704411039164035913 8.4704411039164035913 z final -5.3292996456165244723 5.3292996456165244723 xy final 0.002185832720747395326 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3348880368175715105 7.3348880368175715105 y final -8.4704411039164035913 8.4704411039164035913 z final -5.3292996456165244723 5.3292996456165244723 xy final 0.002185832720747395326 xz final 0.00079341782607086246745 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3348880368175715105 7.3348880368175715105 y final -8.4704411039164035913 8.4704411039164035913 z final -5.3292996456165244723 5.3292996456165244723 xy final 0.002185832720747395326 xz final 0.00079341782607086246745 yz final -0.00010703858987099348183 remap Changing box ... triclinic box = (-7.334888 -8.4683155 -5.3279623) to (7.334888 8.4683155 5.3279623) with tilt (0.0021852842 0.00079321872 -0.00010701173) triclinic box = (-7.334888 -8.4704411 -5.3279623) to (7.334888 8.4704411 5.3279623) with tilt (0.0021852842 0.00079321872 -0.00010701173) triclinic box = (-7.334888 -8.4704411 -5.3292996) to (7.334888 8.4704411 5.3292996) with tilt (0.0021852842 0.00079321872 -0.00010701173) triclinic box = (-7.334888 -8.4704411 -5.3292996) to (7.334888 8.4704411 5.3292996) with tilt (0.0021858327 0.00079321872 -0.00010701173) triclinic box = (-7.334888 -8.4704411 -5.3292996) to (7.334888 8.4704411 5.3292996) with tilt (0.0021858327 0.00079341783 -0.00010701173) triclinic box = (-7.334888 -8.4704411 -5.3292996) to (7.334888 8.4704411 5.3292996) with tilt (0.0021858327 0.00079341783 -0.00010703859) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29186879 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022032986 estimated relative force accuracy = 6.6351684e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.073693854 -3.8312446 15049.108 14954.25 7926.063 -57.123272 -39.724588 -1.8851681 -88.350601 14852.315 14758.697 7822.416 -56.376286 -39.20512 -1.8605162 Loop time of 7.02e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102096 ave 102096 max 102096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102096 Ave neighs/atom = 472.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 12477.80929903015749 variable argminscale string $(v_currscale) variable argminscale string 0.99624999999999996891 variable argminstep string $(v_stepnum) variable argminstep string -15 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3367286611680908592 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3367286611680908592 7.3367286611680908592 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3367286611680908592 7.3367286611680908592 y final -8.4725666851219028075 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3367286611680908592 7.3367286611680908592 y final -8.4725666851219028075 8.4725666851219028075 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3367286611680908592 7.3367286611680908592 y final -8.4725666851219028075 8.4725666851219028075 z final -5.3306369855526893886 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3367286611680908592 7.3367286611680908592 y final -8.4725666851219028075 8.4725666851219028075 z final -5.3306369855526893886 5.3306369855526893886 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3367286611680908592 7.3367286611680908592 y final -8.4725666851219028075 8.4725666851219028075 z final -5.3306369855526893886 5.3306369855526893886 xy final 0.0021863812358592516621 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3367286611680908592 7.3367286611680908592 y final -8.4725666851219028075 8.4725666851219028075 z final -5.3306369855526893886 5.3306369855526893886 xy final 0.0021863812358592516621 xz final 0.00079361692715645114089 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3367286611680908592 7.3367286611680908592 y final -8.4725666851219028075 8.4725666851219028075 z final -5.3306369855526893886 5.3306369855526893886 xy final 0.0021863812358592516621 xz final 0.00079361692715645114089 yz final -0.00010706545024486324898 remap Changing box ... triclinic box = (-7.3367287 -8.4704411 -5.3292996) to (7.3367287 8.4704411 5.3292996) with tilt (0.0021858327 0.00079341783 -0.00010703859) triclinic box = (-7.3367287 -8.4725667 -5.3292996) to (7.3367287 8.4725667 5.3292996) with tilt (0.0021858327 0.00079341783 -0.00010703859) triclinic box = (-7.3367287 -8.4725667 -5.330637) to (7.3367287 8.4725667 5.330637) with tilt (0.0021858327 0.00079341783 -0.00010703859) triclinic box = (-7.3367287 -8.4725667 -5.330637) to (7.3367287 8.4725667 5.330637) with tilt (0.0021863812 0.00079341783 -0.00010703859) triclinic box = (-7.3367287 -8.4725667 -5.330637) to (7.3367287 8.4725667 5.330637) with tilt (0.0021863812 0.00079361693 -0.00010703859) triclinic box = (-7.3367287 -8.4725667 -5.330637) to (7.3367287 8.4725667 5.330637) with tilt (0.0021863812 0.00079361693 -0.00010706545) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2918563 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022048096 estimated relative force accuracy = 6.6397186e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.068801376 -3.8313156 14195.597 14100.71 7061.4668 -57.135882 -39.754977 -1.8736073 -88.352238 14009.965 13916.319 6969.1259 -56.388731 -39.235112 -1.8491066 Loop time of 7.02e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102096 ave 102096 max 102096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102096 Ave neighs/atom = 472.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11631.80331419095819 variable argminscale string $(v_currscale) variable argminscale string 0.9965000000000000524 variable argminstep string $(v_stepnum) variable argminstep string -14 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3385692855186102079 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3385692855186102079 7.3385692855186102079 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3385692855186102079 7.3385692855186102079 y final -8.4746922663274020238 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3385692855186102079 7.3385692855186102079 y final -8.4746922663274020238 8.4746922663274020238 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3385692855186102079 7.3385692855186102079 y final -8.4746922663274020238 8.4746922663274020238 z final -5.3319743254888543049 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3385692855186102079 7.3385692855186102079 y final -8.4746922663274020238 8.4746922663274020238 z final -5.3319743254888543049 5.3319743254888543049 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3385692855186102079 7.3385692855186102079 y final -8.4746922663274020238 8.4746922663274020238 z final -5.3319743254888543049 5.3319743254888543049 xy final 0.0021869297509711079983 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3385692855186102079 7.3385692855186102079 y final -8.4746922663274020238 8.4746922663274020238 z final -5.3319743254888543049 5.3319743254888543049 xy final 0.0021869297509711079983 xz final 0.00079381602824203981433 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3385692855186102079 7.3385692855186102079 y final -8.4746922663274020238 8.4746922663274020238 z final -5.3319743254888543049 5.3319743254888543049 xy final 0.0021869297509711079983 xz final 0.00079381602824203981433 yz final -0.00010709231061873300257 remap Changing box ... triclinic box = (-7.3385693 -8.4725667 -5.330637) to (7.3385693 8.4725667 5.330637) with tilt (0.0021863812 0.00079361693 -0.00010706545) triclinic box = (-7.3385693 -8.4746923 -5.330637) to (7.3385693 8.4746923 5.330637) with tilt (0.0021863812 0.00079361693 -0.00010706545) triclinic box = (-7.3385693 -8.4746923 -5.3319743) to (7.3385693 8.4746923 5.3319743) with tilt (0.0021863812 0.00079361693 -0.00010706545) triclinic box = (-7.3385693 -8.4746923 -5.3319743) to (7.3385693 8.4746923 5.3319743) with tilt (0.0021869298 0.00079361693 -0.00010706545) triclinic box = (-7.3385693 -8.4746923 -5.3319743) to (7.3385693 8.4746923 5.3319743) with tilt (0.0021869298 0.00079381603 -0.00010706545) triclinic box = (-7.3385693 -8.4746923 -5.3319743) to (7.3385693 8.4746923 5.3319743) with tilt (0.0021869298 0.00079381603 -0.00010709231) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29184383 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022063214 estimated relative force accuracy = 6.6442715e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.06390907 -3.8313788 13343.403 13249.049 6198.3881 -56.657211 -39.666641 -1.9269359 -88.353695 13168.915 13075.794 6117.3334 -55.91632 -39.147931 -1.9017379 Loop time of 7.11e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 100788 ave 100788 max 100788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100788 Ave neighs/atom = 466.61111 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10787.347515361849219 variable argminscale string $(v_currscale) variable argminscale string 0.99675000000000002487 variable argminstep string $(v_stepnum) variable argminstep string -13 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3404099098691286684 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3404099098691286684 7.3404099098691286684 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3404099098691286684 7.3404099098691286684 y final -8.4768178475329030164 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3404099098691286684 7.3404099098691286684 y final -8.4768178475329030164 8.4768178475329030164 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3404099098691286684 7.3404099098691286684 y final -8.4768178475329030164 8.4768178475329030164 z final -5.3333116654250183331 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3404099098691286684 7.3404099098691286684 y final -8.4768178475329030164 8.4768178475329030164 z final -5.3333116654250183331 5.3333116654250183331 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3404099098691286684 7.3404099098691286684 y final -8.4768178475329030164 8.4768178475329030164 z final -5.3333116654250183331 5.3333116654250183331 xy final 0.0021874782660829643344 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3404099098691286684 7.3404099098691286684 y final -8.4768178475329030164 8.4768178475329030164 z final -5.3333116654250183331 5.3333116654250183331 xy final 0.0021874782660829643344 xz final 0.00079401512932762848777 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3404099098691286684 7.3404099098691286684 y final -8.4768178475329030164 8.4768178475329030164 z final -5.3333116654250183331 5.3333116654250183331 xy final 0.0021874782660829643344 xz final 0.00079401512932762848777 yz final -0.00010711917099260275616 remap Changing box ... triclinic box = (-7.3404099 -8.4746923 -5.3319743) to (7.3404099 8.4746923 5.3319743) with tilt (0.0021869298 0.00079381603 -0.00010709231) triclinic box = (-7.3404099 -8.4768178 -5.3319743) to (7.3404099 8.4768178 5.3319743) with tilt (0.0021869298 0.00079381603 -0.00010709231) triclinic box = (-7.3404099 -8.4768178 -5.3333117) to (7.3404099 8.4768178 5.3333117) with tilt (0.0021869298 0.00079381603 -0.00010709231) triclinic box = (-7.3404099 -8.4768178 -5.3333117) to (7.3404099 8.4768178 5.3333117) with tilt (0.0021874783 0.00079381603 -0.00010709231) triclinic box = (-7.3404099 -8.4768178 -5.3333117) to (7.3404099 8.4768178 5.3333117) with tilt (0.0021874783 0.00079401513 -0.00010709231) triclinic box = (-7.3404099 -8.4768178 -5.3333117) to (7.3404099 8.4768178 5.3333117) with tilt (0.0021874783 0.00079401513 -0.00010711917) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29183135 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022078342 estimated relative force accuracy = 6.648827e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.059014294 -3.8314362 12493.237 12398.311 5336.58 -57.141337 -39.754772 -1.8874041 -88.355017 12329.866 12236.182 5266.795 -56.394115 -39.234909 -1.862723 Loop time of 6.21e-07 on 1 procs for 0 steps with 216 atoms 161.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99360 ave 99360 max 99360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99360 Ave neighs/atom = 460 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9944.281007198500447 variable argminscale string $(v_currscale) variable argminscale string 0.99699999999999999734 variable argminstep string $(v_stepnum) variable argminstep string -12 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.342250534219647129 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.342250534219647129 7.342250534219647129 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.342250534219647129 7.342250534219647129 y final -8.4789434287384022326 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.342250534219647129 7.342250534219647129 y final -8.4789434287384022326 8.4789434287384022326 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.342250534219647129 7.342250534219647129 y final -8.4789434287384022326 8.4789434287384022326 z final -5.3346490053611832494 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.342250534219647129 7.342250534219647129 y final -8.4789434287384022326 8.4789434287384022326 z final -5.3346490053611832494 5.3346490053611832494 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.342250534219647129 7.342250534219647129 y final -8.4789434287384022326 8.4789434287384022326 z final -5.3346490053611832494 5.3346490053611832494 xy final 0.0021880267811948206705 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.342250534219647129 7.342250534219647129 y final -8.4789434287384022326 8.4789434287384022326 z final -5.3346490053611832494 5.3346490053611832494 xy final 0.0021880267811948206705 xz final 0.00079421423041321716121 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.342250534219647129 7.342250534219647129 y final -8.4789434287384022326 8.4789434287384022326 z final -5.3346490053611832494 5.3346490053611832494 xy final 0.0021880267811948206705 xz final 0.00079421423041321716121 yz final -0.00010714603136647252331 remap Changing box ... triclinic box = (-7.3422505 -8.4768178 -5.3333117) to (7.3422505 8.4768178 5.3333117) with tilt (0.0021874783 0.00079401513 -0.00010711917) triclinic box = (-7.3422505 -8.4789434 -5.3333117) to (7.3422505 8.4789434 5.3333117) with tilt (0.0021874783 0.00079401513 -0.00010711917) triclinic box = (-7.3422505 -8.4789434 -5.334649) to (7.3422505 8.4789434 5.334649) with tilt (0.0021874783 0.00079401513 -0.00010711917) triclinic box = (-7.3422505 -8.4789434 -5.334649) to (7.3422505 8.4789434 5.334649) with tilt (0.0021880268 0.00079401513 -0.00010711917) triclinic box = (-7.3422505 -8.4789434 -5.334649) to (7.3422505 8.4789434 5.334649) with tilt (0.0021880268 0.00079421423 -0.00010711917) triclinic box = (-7.3422505 -8.4789434 -5.334649) to (7.3422505 8.4789434 5.334649) with tilt (0.0021880268 0.00079421423 -0.00010714603) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29181887 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022093478 estimated relative force accuracy = 6.6533852e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.054120037 -3.8314929 11642.361 11547.399 4474.6661 -57.167263 -39.802031 -1.8698316 -88.356326 11490.117 11396.397 4416.152 -56.419702 -39.28155 -1.8453803 Loop time of 7.41e-07 on 1 procs for 0 steps with 216 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99312 ave 99312 max 99312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99312 Ave neighs/atom = 459.77778 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9100.888792521729556 variable argminscale string $(v_currscale) variable argminscale string 0.9972499999999999698 variable argminstep string $(v_stepnum) variable argminstep string -11 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3440911585701664777 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3440911585701664777 7.3440911585701664777 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3440911585701664777 7.3440911585701664777 y final -8.4810690099439014489 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3440911585701664777 7.3440911585701664777 y final -8.4810690099439014489 8.4810690099439014489 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3440911585701664777 7.3440911585701664777 y final -8.4810690099439014489 8.4810690099439014489 z final -5.3359863452973481657 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3440911585701664777 7.3440911585701664777 y final -8.4810690099439014489 8.4810690099439014489 z final -5.3359863452973481657 5.3359863452973481657 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3440911585701664777 7.3440911585701664777 y final -8.4810690099439014489 8.4810690099439014489 z final -5.3359863452973481657 5.3359863452973481657 xy final 0.0021885752963066770066 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3440911585701664777 7.3440911585701664777 y final -8.4810690099439014489 8.4810690099439014489 z final -5.3359863452973481657 5.3359863452973481657 xy final 0.0021885752963066770066 xz final 0.00079441333149880583465 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3440911585701664777 7.3440911585701664777 y final -8.4810690099439014489 8.4810690099439014489 z final -5.3359863452973481657 5.3359863452973481657 xy final 0.0021885752963066770066 xz final 0.00079441333149880583465 yz final -0.00010717289174034229046 remap Changing box ... triclinic box = (-7.3440912 -8.4789434 -5.334649) to (7.3440912 8.4789434 5.334649) with tilt (0.0021880268 0.00079421423 -0.00010714603) triclinic box = (-7.3440912 -8.481069 -5.334649) to (7.3440912 8.481069 5.334649) with tilt (0.0021880268 0.00079421423 -0.00010714603) triclinic box = (-7.3440912 -8.481069 -5.3359863) to (7.3440912 8.481069 5.3359863) with tilt (0.0021880268 0.00079421423 -0.00010714603) triclinic box = (-7.3440912 -8.481069 -5.3359863) to (7.3440912 8.481069 5.3359863) with tilt (0.0021885753 0.00079421423 -0.00010714603) triclinic box = (-7.3440912 -8.481069 -5.3359863) to (7.3440912 8.481069 5.3359863) with tilt (0.0021885753 0.00079441333 -0.00010714603) triclinic box = (-7.3440912 -8.481069 -5.3359863) to (7.3440912 8.481069 5.3359863) with tilt (0.0021885753 0.00079441333 -0.00010717289) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29180639 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022108623 estimated relative force accuracy = 6.6579461e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.049226724 -3.8315433 10792.532 10697.596 3613.9339 -57.134179 -39.770062 -1.885201 -88.357489 10651.401 10557.706 3566.6754 -56.387051 -39.249999 -1.8605487 Loop time of 7.21e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99216 ave 99216 max 99216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99216 Ave neighs/atom = 459.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8258.594267650931215 variable argminscale string $(v_currscale) variable argminscale string 0.99750000000000005329 variable argminstep string $(v_stepnum) variable argminstep string -10 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3459317829206849382 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3459317829206849382 7.3459317829206849382 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3459317829206849382 7.3459317829206849382 y final -8.4831945911494024415 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3459317829206849382 7.3459317829206849382 y final -8.4831945911494024415 8.4831945911494024415 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3459317829206849382 7.3459317829206849382 y final -8.4831945911494024415 8.4831945911494024415 z final -5.337323685233513082 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3459317829206849382 7.3459317829206849382 y final -8.4831945911494024415 8.4831945911494024415 z final -5.337323685233513082 5.337323685233513082 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3459317829206849382 7.3459317829206849382 y final -8.4831945911494024415 8.4831945911494024415 z final -5.337323685233513082 5.337323685233513082 xy final 0.0021891238114185333427 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3459317829206849382 7.3459317829206849382 y final -8.4831945911494024415 8.4831945911494024415 z final -5.337323685233513082 5.337323685233513082 xy final 0.0021891238114185333427 xz final 0.00079461243258439450809 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3459317829206849382 7.3459317829206849382 y final -8.4831945911494024415 8.4831945911494024415 z final -5.337323685233513082 5.337323685233513082 xy final 0.0021891238114185333427 xz final 0.00079461243258439450809 yz final -0.00010719975211421204405 remap Changing box ... triclinic box = (-7.3459318 -8.481069 -5.3359863) to (7.3459318 8.481069 5.3359863) with tilt (0.0021885753 0.00079441333 -0.00010717289) triclinic box = (-7.3459318 -8.4831946 -5.3359863) to (7.3459318 8.4831946 5.3359863) with tilt (0.0021885753 0.00079441333 -0.00010717289) triclinic box = (-7.3459318 -8.4831946 -5.3373237) to (7.3459318 8.4831946 5.3373237) with tilt (0.0021885753 0.00079441333 -0.00010717289) triclinic box = (-7.3459318 -8.4831946 -5.3373237) to (7.3459318 8.4831946 5.3373237) with tilt (0.0021891238 0.00079441333 -0.00010717289) triclinic box = (-7.3459318 -8.4831946 -5.3373237) to (7.3459318 8.4831946 5.3373237) with tilt (0.0021891238 0.00079461243 -0.00010717289) triclinic box = (-7.3459318 -8.4831946 -5.3373237) to (7.3459318 8.4831946 5.3373237) with tilt (0.0021891238 0.00079461243 -0.00010719975) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29179392 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022123776 estimated relative force accuracy = 6.6625095e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.044332321 -3.8315886 9943.6983 9848.7174 2754.182 -57.154886 -39.790267 -1.8907803 -88.358534 9813.6672 9719.9283 2718.1663 -56.407487 -39.26994 -1.8660551 Loop time of 9.12e-07 on 1 procs for 0 steps with 216 atoms 219.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.12e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99216 ave 99216 max 99216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99216 Ave neighs/atom = 459.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7417.2539531270967927 variable argminscale string $(v_currscale) variable argminscale string 0.99775000000000002576 variable argminstep string $(v_stepnum) variable argminstep string -9 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3477724072712042869 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3477724072712042869 7.3477724072712042869 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3477724072712042869 7.3477724072712042869 y final -8.4853201723549016577 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3477724072712042869 7.3477724072712042869 y final -8.4853201723549016577 8.4853201723549016577 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3477724072712042869 7.3477724072712042869 y final -8.4853201723549016577 8.4853201723549016577 z final -5.3386610251696771101 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3477724072712042869 7.3477724072712042869 y final -8.4853201723549016577 8.4853201723549016577 z final -5.3386610251696771101 5.3386610251696771101 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3477724072712042869 7.3477724072712042869 y final -8.4853201723549016577 8.4853201723549016577 z final -5.3386610251696771101 5.3386610251696771101 xy final 0.0021896723265303892451 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3477724072712042869 7.3477724072712042869 y final -8.4853201723549016577 8.4853201723549016577 z final -5.3386610251696771101 5.3386610251696771101 xy final 0.0021896723265303892451 xz final 0.00079481153366998318153 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3477724072712042869 7.3477724072712042869 y final -8.4853201723549016577 8.4853201723549016577 z final -5.3386610251696771101 5.3386610251696771101 xy final 0.0021896723265303892451 xz final 0.00079481153366998318153 yz final -0.00010722661248808179764 remap Changing box ... triclinic box = (-7.3477724 -8.4831946 -5.3373237) to (7.3477724 8.4831946 5.3373237) with tilt (0.0021891238 0.00079461243 -0.00010719975) triclinic box = (-7.3477724 -8.4853202 -5.3373237) to (7.3477724 8.4853202 5.3373237) with tilt (0.0021891238 0.00079461243 -0.00010719975) triclinic box = (-7.3477724 -8.4853202 -5.338661) to (7.3477724 8.4853202 5.338661) with tilt (0.0021891238 0.00079461243 -0.00010719975) triclinic box = (-7.3477724 -8.4853202 -5.338661) to (7.3477724 8.4853202 5.338661) with tilt (0.0021896723 0.00079461243 -0.00010719975) triclinic box = (-7.3477724 -8.4853202 -5.338661) to (7.3477724 8.4853202 5.338661) with tilt (0.0021896723 0.00079481153 -0.00010719975) triclinic box = (-7.3477724 -8.4853202 -5.338661) to (7.3477724 8.4853202 5.338661) with tilt (0.0021896723 0.00079481153 -0.00010722661) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29178144 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022138939 estimated relative force accuracy = 6.6670757e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.039437126 -3.8316305 9095.571 9000.5569 1895.0549 -57.172496 -39.822481 -1.8733578 -88.359498 8976.6307 8882.859 1870.2738 -56.424866 -39.301733 -1.8488604 Loop time of 6.71e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99216 ave 99216 max 99216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99216 Ave neighs/atom = 459.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6576.5878306462582259 variable argminscale string $(v_currscale) variable argminscale string 0.99799999999999999822 variable argminstep string $(v_stepnum) variable argminstep string -8 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3496130316217227474 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3496130316217227474 7.3496130316217227474 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3496130316217227474 7.3496130316217227474 y final -8.487445753560400874 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3496130316217227474 7.3496130316217227474 y final -8.487445753560400874 8.487445753560400874 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3496130316217227474 7.3496130316217227474 y final -8.487445753560400874 8.487445753560400874 z final -5.3399983651058420264 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3496130316217227474 7.3496130316217227474 y final -8.487445753560400874 8.487445753560400874 z final -5.3399983651058420264 5.3399983651058420264 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3496130316217227474 7.3496130316217227474 y final -8.487445753560400874 8.487445753560400874 z final -5.3399983651058420264 5.3399983651058420264 xy final 0.0021902208416422455813 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3496130316217227474 7.3496130316217227474 y final -8.487445753560400874 8.487445753560400874 z final -5.3399983651058420264 5.3399983651058420264 xy final 0.0021902208416422455813 xz final 0.00079501063475557185497 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3496130316217227474 7.3496130316217227474 y final -8.487445753560400874 8.487445753560400874 z final -5.3399983651058420264 5.3399983651058420264 xy final 0.0021902208416422455813 xz final 0.00079501063475557185497 yz final -0.00010725347286195155124 remap Changing box ... triclinic box = (-7.349613 -8.4853202 -5.338661) to (7.349613 8.4853202 5.338661) with tilt (0.0021896723 0.00079481153 -0.00010722661) triclinic box = (-7.349613 -8.4874458 -5.338661) to (7.349613 8.4874458 5.338661) with tilt (0.0021896723 0.00079481153 -0.00010722661) triclinic box = (-7.349613 -8.4874458 -5.3399984) to (7.349613 8.4874458 5.3399984) with tilt (0.0021896723 0.00079481153 -0.00010722661) triclinic box = (-7.349613 -8.4874458 -5.3399984) to (7.349613 8.4874458 5.3399984) with tilt (0.0021902208 0.00079481153 -0.00010722661) triclinic box = (-7.349613 -8.4874458 -5.3399984) to (7.349613 8.4874458 5.3399984) with tilt (0.0021902208 0.00079501063 -0.00010722661) triclinic box = (-7.349613 -8.4874458 -5.3399984) to (7.349613 8.4874458 5.3399984) with tilt (0.0021902208 0.00079501063 -0.00010725347) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29176897 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0002215411 estimated relative force accuracy = 6.6716444e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.034542182 -3.831665 8248.6495 8153.7519 1037.1756 -57.065878 -39.763928 -1.9123402 -88.360295 8140.7841 8047.1275 1023.6127 -56.319643 -39.243946 -1.8873331 Loop time of 7.22e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99216 ave 99216 max 99216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99216 Ave neighs/atom = 459.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5737.1747759823629167 variable argminscale string $(v_currscale) variable argminscale string 0.99824999999999997069 variable argminstep string $(v_stepnum) variable argminstep string -7 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3514536559722420961 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3514536559722420961 7.3514536559722420961 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3514536559722420961 7.3514536559722420961 y final -8.4895713347659018666 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3514536559722420961 7.3514536559722420961 y final -8.4895713347659018666 8.4895713347659018666 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3514536559722420961 7.3514536559722420961 y final -8.4895713347659018666 8.4895713347659018666 z final -5.3413357050420069427 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3514536559722420961 7.3514536559722420961 y final -8.4895713347659018666 8.4895713347659018666 z final -5.3413357050420069427 5.3413357050420069427 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3514536559722420961 7.3514536559722420961 y final -8.4895713347659018666 8.4895713347659018666 z final -5.3413357050420069427 5.3413357050420069427 xy final 0.002190769356754102351 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3514536559722420961 7.3514536559722420961 y final -8.4895713347659018666 8.4895713347659018666 z final -5.3413357050420069427 5.3413357050420069427 xy final 0.002190769356754102351 xz final 0.00079520973584116052841 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3514536559722420961 7.3514536559722420961 y final -8.4895713347659018666 8.4895713347659018666 z final -5.3413357050420069427 5.3413357050420069427 xy final 0.002190769356754102351 xz final 0.00079520973584116052841 yz final -0.00010728033323582133194 remap Changing box ... triclinic box = (-7.3514537 -8.4874458 -5.3399984) to (7.3514537 8.4874458 5.3399984) with tilt (0.0021902208 0.00079501063 -0.00010725347) triclinic box = (-7.3514537 -8.4895713 -5.3399984) to (7.3514537 8.4895713 5.3399984) with tilt (0.0021902208 0.00079501063 -0.00010725347) triclinic box = (-7.3514537 -8.4895713 -5.3413357) to (7.3514537 8.4895713 5.3413357) with tilt (0.0021902208 0.00079501063 -0.00010725347) triclinic box = (-7.3514537 -8.4895713 -5.3413357) to (7.3514537 8.4895713 5.3413357) with tilt (0.0021907694 0.00079501063 -0.00010725347) triclinic box = (-7.3514537 -8.4895713 -5.3413357) to (7.3514537 8.4895713 5.3413357) with tilt (0.0021907694 0.00079520974 -0.00010725347) triclinic box = (-7.3514537 -8.4895713 -5.3413357) to (7.3514537 8.4895713 5.3413357) with tilt (0.0021907694 0.00079520974 -0.00010728033) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29175649 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0002216929 estimated relative force accuracy = 6.6762159e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.029646303 -3.8316955 7402.6289 7307.5836 180.05055 -57.171371 -39.835712 -1.8832949 -88.360999 7305.8267 7212.0243 177.69608 -56.423756 -39.314791 -1.8586675 Loop time of 7.12e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99216 ave 99216 max 99216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99216 Ave neighs/atom = 459.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4898.5156798696025362 variable argminscale string $(v_currscale) variable argminscale string 0.99850000000000005418 variable argminstep string $(v_stepnum) variable argminstep string -6 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3532942803227605566 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3532942803227605566 7.3532942803227605566 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3532942803227605566 7.3532942803227605566 y final -8.4916969159714010829 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3532942803227605566 7.3532942803227605566 y final -8.4916969159714010829 8.4916969159714010829 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3532942803227605566 7.3532942803227605566 y final -8.4916969159714010829 8.4916969159714010829 z final -5.342673044978171859 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3532942803227605566 7.3532942803227605566 y final -8.4916969159714010829 8.4916969159714010829 z final -5.342673044978171859 5.342673044978171859 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3532942803227605566 7.3532942803227605566 y final -8.4916969159714010829 8.4916969159714010829 z final -5.342673044978171859 5.342673044978171859 xy final 0.0021913178718659582535 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3532942803227605566 7.3532942803227605566 y final -8.4916969159714010829 8.4916969159714010829 z final -5.342673044978171859 5.342673044978171859 xy final 0.0021913178718659582535 xz final 0.00079540883692674920185 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3532942803227605566 7.3532942803227605566 y final -8.4916969159714010829 8.4916969159714010829 z final -5.342673044978171859 5.342673044978171859 xy final 0.0021913178718659582535 xz final 0.00079540883692674920185 yz final -0.00010730719360969108553 remap Changing box ... triclinic box = (-7.3532943 -8.4895713 -5.3413357) to (7.3532943 8.4895713 5.3413357) with tilt (0.0021907694 0.00079520974 -0.00010728033) triclinic box = (-7.3532943 -8.4916969 -5.3413357) to (7.3532943 8.4916969 5.3413357) with tilt (0.0021907694 0.00079520974 -0.00010728033) triclinic box = (-7.3532943 -8.4916969 -5.342673) to (7.3532943 8.4916969 5.342673) with tilt (0.0021907694 0.00079520974 -0.00010728033) triclinic box = (-7.3532943 -8.4916969 -5.342673) to (7.3532943 8.4916969 5.342673) with tilt (0.0021913179 0.00079520974 -0.00010728033) triclinic box = (-7.3532943 -8.4916969 -5.342673) to (7.3532943 8.4916969 5.342673) with tilt (0.0021913179 0.00079540884 -0.00010728033) triclinic box = (-7.3532943 -8.4916969 -5.342673) to (7.3532943 8.4916969 5.342673) with tilt (0.0021913179 0.00079540884 -0.00010730719) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29174402 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022184479 estimated relative force accuracy = 6.68079e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.024750108 -3.8317218 6557.2705 6462.2422 -676.07111 -57.159237 -39.847391 -1.8784251 -88.361604 6471.5229 6377.7372 -667.23031 -56.411781 -39.326317 -1.8538614 Loop time of 6.11e-07 on 1 procs for 0 steps with 216 atoms 327.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99216 ave 99216 max 99216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99216 Ave neighs/atom = 459.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4060.6765900647906165 variable argminscale string $(v_currscale) variable argminscale string 0.99875000000000002665 variable argminstep string $(v_stepnum) variable argminstep string -5 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3551349046732790171 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3551349046732790171 7.3551349046732790171 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3551349046732790171 7.3551349046732790171 y final -8.4938224971769002991 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3551349046732790171 7.3551349046732790171 y final -8.4938224971769002991 8.4938224971769002991 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3551349046732790171 7.3551349046732790171 y final -8.4938224971769002991 8.4938224971769002991 z final -5.3440103849143367754 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3551349046732790171 7.3551349046732790171 y final -8.4938224971769002991 8.4938224971769002991 z final -5.3440103849143367754 5.3440103849143367754 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3551349046732790171 7.3551349046732790171 y final -8.4938224971769002991 8.4938224971769002991 z final -5.3440103849143367754 5.3440103849143367754 xy final 0.0021918663869778145896 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3551349046732790171 7.3551349046732790171 y final -8.4938224971769002991 8.4938224971769002991 z final -5.3440103849143367754 5.3440103849143367754 xy final 0.0021918663869778145896 xz final 0.00079560793801233787529 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3551349046732790171 7.3551349046732790171 y final -8.4938224971769002991 8.4938224971769002991 z final -5.3440103849143367754 5.3440103849143367754 xy final 0.0021918663869778145896 xz final 0.00079560793801233787529 yz final -0.00010733405398356083912 remap Changing box ... triclinic box = (-7.3551349 -8.4916969 -5.342673) to (7.3551349 8.4916969 5.342673) with tilt (0.0021913179 0.00079540884 -0.00010730719) triclinic box = (-7.3551349 -8.4938225 -5.342673) to (7.3551349 8.4938225 5.342673) with tilt (0.0021913179 0.00079540884 -0.00010730719) triclinic box = (-7.3551349 -8.4938225 -5.3440104) to (7.3551349 8.4938225 5.3440104) with tilt (0.0021913179 0.00079540884 -0.00010730719) triclinic box = (-7.3551349 -8.4938225 -5.3440104) to (7.3551349 8.4938225 5.3440104) with tilt (0.0021918664 0.00079540884 -0.00010730719) triclinic box = (-7.3551349 -8.4938225 -5.3440104) to (7.3551349 8.4938225 5.3440104) with tilt (0.0021918664 0.00079560794 -0.00010730719) triclinic box = (-7.3551349 -8.4938225 -5.3440104) to (7.3551349 8.4938225 5.3440104) with tilt (0.0021918664 0.00079560794 -0.00010733405) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29173155 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022199677 estimated relative force accuracy = 6.6853667e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.019853922 -3.8317429 5712.8727 5617.8409 -1531.3391 -57.181639 -39.88721 -1.8800326 -88.362091 5638.167 5544.3779 -1511.3142 -56.43389 -39.365615 -1.8554479 Loop time of 6.32e-07 on 1 procs for 0 steps with 216 atoms 316.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.32e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99144 ave 99144 max 99144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99144 Ave neighs/atom = 459 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3223.7435774587656852 variable argminscale string $(v_currscale) variable argminscale string 0.99899999999999999911 variable argminstep string $(v_stepnum) variable argminstep string -4 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3569755290237974776 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3569755290237974776 7.3569755290237974776 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3569755290237974776 7.3569755290237974776 y final -8.4959480783823995154 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3569755290237974776 7.3569755290237974776 y final -8.4959480783823995154 8.4959480783823995154 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3569755290237974776 7.3569755290237974776 y final -8.4959480783823995154 8.4959480783823995154 z final -5.3453477248505008035 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3569755290237974776 7.3569755290237974776 y final -8.4959480783823995154 8.4959480783823995154 z final -5.3453477248505008035 5.3453477248505008035 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3569755290237974776 7.3569755290237974776 y final -8.4959480783823995154 8.4959480783823995154 z final -5.3453477248505008035 5.3453477248505008035 xy final 0.0021924149020896709257 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3569755290237974776 7.3569755290237974776 y final -8.4959480783823995154 8.4959480783823995154 z final -5.3453477248505008035 5.3453477248505008035 xy final 0.0021924149020896709257 xz final 0.00079580703909792654873 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3569755290237974776 7.3569755290237974776 y final -8.4959480783823995154 8.4959480783823995154 z final -5.3453477248505008035 5.3453477248505008035 xy final 0.0021924149020896709257 xz final 0.00079580703909792654873 yz final -0.00010736091435743059272 remap Changing box ... triclinic box = (-7.3569755 -8.4938225 -5.3440104) to (7.3569755 8.4938225 5.3440104) with tilt (0.0021918664 0.00079560794 -0.00010733405) triclinic box = (-7.3569755 -8.4959481 -5.3440104) to (7.3569755 8.4959481 5.3440104) with tilt (0.0021918664 0.00079560794 -0.00010733405) triclinic box = (-7.3569755 -8.4959481 -5.3453477) to (7.3569755 8.4959481 5.3453477) with tilt (0.0021918664 0.00079560794 -0.00010733405) triclinic box = (-7.3569755 -8.4959481 -5.3453477) to (7.3569755 8.4959481 5.3453477) with tilt (0.0021924149 0.00079560794 -0.00010733405) triclinic box = (-7.3569755 -8.4959481 -5.3453477) to (7.3569755 8.4959481 5.3453477) with tilt (0.0021924149 0.00079580704 -0.00010733405) triclinic box = (-7.3569755 -8.4959481 -5.3453477) to (7.3569755 8.4959481 5.3453477) with tilt (0.0021924149 0.00079580704 -0.00010736091) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29171908 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022214883 estimated relative force accuracy = 6.6899461e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.014958644 -3.8317584 4869.5746 4774.4598 -2385.7581 -57.201554 -39.875778 -1.877442 -88.362449 4805.8964 4712.0255 -2354.5602 -56.453544 -39.354333 -1.8528912 Loop time of 6.71e-07 on 1 procs for 0 steps with 216 atoms 298.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98736 ave 98736 max 98736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98736 Ave neighs/atom = 457.11111 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2387.787250738509556 variable argminscale string $(v_currscale) variable argminscale string 0.99924999999999997158 variable argminstep string $(v_stepnum) variable argminstep string -3 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3588161533743177145 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3588161533743177145 7.3588161533743177145 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3588161533743177145 7.3588161533743177145 y final -8.498073659587900508 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3588161533743177145 7.3588161533743177145 y final -8.498073659587900508 8.498073659587900508 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3588161533743177145 7.3588161533743177145 y final -8.498073659587900508 8.498073659587900508 z final -5.346685064786666608 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3588161533743177145 7.3588161533743177145 y final -8.498073659587900508 8.498073659587900508 z final -5.346685064786666608 5.346685064786666608 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3588161533743177145 7.3588161533743177145 y final -8.498073659587900508 8.498073659587900508 z final -5.346685064786666608 5.346685064786666608 xy final 0.0021929634172015272618 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3588161533743177145 7.3588161533743177145 y final -8.498073659587900508 8.498073659587900508 z final -5.346685064786666608 5.346685064786666608 xy final 0.0021929634172015272618 xz final 0.00079600614018351522217 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3588161533743177145 7.3588161533743177145 y final -8.498073659587900508 8.498073659587900508 z final -5.346685064786666608 5.346685064786666608 xy final 0.0021929634172015272618 xz final 0.00079600614018351522217 yz final -0.00010738777473130035986 remap Changing box ... triclinic box = (-7.3588162 -8.4959481 -5.3453477) to (7.3588162 8.4959481 5.3453477) with tilt (0.0021924149 0.00079580704 -0.00010736091) triclinic box = (-7.3588162 -8.4980737 -5.3453477) to (7.3588162 8.4980737 5.3453477) with tilt (0.0021924149 0.00079580704 -0.00010736091) triclinic box = (-7.3588162 -8.4980737 -5.3466851) to (7.3588162 8.4980737 5.3466851) with tilt (0.0021924149 0.00079580704 -0.00010736091) triclinic box = (-7.3588162 -8.4980737 -5.3466851) to (7.3588162 8.4980737 5.3466851) with tilt (0.0021929634 0.00079580704 -0.00010736091) triclinic box = (-7.3588162 -8.4980737 -5.3466851) to (7.3588162 8.4980737 5.3466851) with tilt (0.0021929634 0.00079600614 -0.00010736091) triclinic box = (-7.3588162 -8.4980737 -5.3466851) to (7.3588162 8.4980737 5.3466851) with tilt (0.0021929634 0.00079600614 -0.00010738777) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29170661 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022230098 estimated relative force accuracy = 6.6945281e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.010062493 -3.8317689 4027.1 3932.0612 -3239.13 -57.12704 -39.924866 -1.855077 -88.362692 3974.4387 3880.6427 -3196.7728 -56.380005 -39.402779 -1.8308187 Loop time of 6.52e-07 on 1 procs for 0 steps with 216 atoms 306.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.52e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98496 ave 98496 max 98496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98496 Ave neighs/atom = 456 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1552.7695439734186493 variable argminscale string $(v_currscale) variable argminscale string 0.99950000000000005507 variable argminstep string $(v_stepnum) variable argminstep string -2 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.360656777724836175 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.360656777724836175 7.360656777724836175 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.360656777724836175 7.360656777724836175 y final -8.5001992407933997242 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.360656777724836175 7.360656777724836175 y final -8.5001992407933997242 8.5001992407933997242 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.360656777724836175 7.360656777724836175 y final -8.5001992407933997242 8.5001992407933997242 z final -5.3480224047228306361 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.360656777724836175 7.360656777724836175 y final -8.5001992407933997242 8.5001992407933997242 z final -5.3480224047228306361 5.3480224047228306361 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.360656777724836175 7.360656777724836175 y final -8.5001992407933997242 8.5001992407933997242 z final -5.3480224047228306361 5.3480224047228306361 xy final 0.0021935119323133835979 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.360656777724836175 7.360656777724836175 y final -8.5001992407933997242 8.5001992407933997242 z final -5.3480224047228306361 5.3480224047228306361 xy final 0.0021935119323133835979 xz final 0.00079620524126910389561 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.360656777724836175 7.360656777724836175 y final -8.5001992407933997242 8.5001992407933997242 z final -5.3480224047228306361 5.3480224047228306361 xy final 0.0021935119323133835979 xz final 0.00079620524126910389561 yz final -0.00010741463510517012701 remap Changing box ... triclinic box = (-7.3606568 -8.4980737 -5.3466851) to (7.3606568 8.4980737 5.3466851) with tilt (0.0021929634 0.00079600614 -0.00010738777) triclinic box = (-7.3606568 -8.5001992 -5.3466851) to (7.3606568 8.5001992 5.3466851) with tilt (0.0021929634 0.00079600614 -0.00010738777) triclinic box = (-7.3606568 -8.5001992 -5.3480224) to (7.3606568 8.5001992 5.3480224) with tilt (0.0021929634 0.00079600614 -0.00010738777) triclinic box = (-7.3606568 -8.5001992 -5.3480224) to (7.3606568 8.5001992 5.3480224) with tilt (0.0021935119 0.00079600614 -0.00010738777) triclinic box = (-7.3606568 -8.5001992 -5.3480224) to (7.3606568 8.5001992 5.3480224) with tilt (0.0021935119 0.00079620524 -0.00010738777) triclinic box = (-7.3606568 -8.5001992 -5.3480224) to (7.3606568 8.5001992 5.3480224) with tilt (0.0021935119 0.00079620524 -0.00010741464) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29169414 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022245323 estimated relative force accuracy = 6.6991128e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.0051663202 -3.8317745 3185.5687 3090.4192 -4091.6133 -57.20599 -39.907186 -1.8741018 -88.362819 3143.9119 3050.0066 -4038.1084 -56.457923 -39.38533 -1.8495947 Loop time of 6.92e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98496 ave 98496 max 98496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98496 Ave neighs/atom = 456 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 718.60336235850923003 variable argminscale string $(v_currscale) variable argminscale string 0.99975000000000002753 variable argminstep string $(v_stepnum) variable argminstep string -1 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3624974020753546355 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3624974020753546355 7.3624974020753546355 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3624974020753546355 7.3624974020753546355 y final -8.5023248219988989405 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3624974020753546355 7.3624974020753546355 y final -8.5023248219988989405 8.5023248219988989405 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3624974020753546355 7.3624974020753546355 y final -8.5023248219988989405 8.5023248219988989405 z final -5.3493597446589955524 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3624974020753546355 7.3624974020753546355 y final -8.5023248219988989405 8.5023248219988989405 z final -5.3493597446589955524 5.3493597446589955524 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3624974020753546355 7.3624974020753546355 y final -8.5023248219988989405 8.5023248219988989405 z final -5.3493597446589955524 5.3493597446589955524 xy final 0.002194060447425239934 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3624974020753546355 7.3624974020753546355 y final -8.5023248219988989405 8.5023248219988989405 z final -5.3493597446589955524 5.3493597446589955524 xy final 0.002194060447425239934 xz final 0.00079640434235469256905 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3624974020753546355 7.3624974020753546355 y final -8.5023248219988989405 8.5023248219988989405 z final -5.3493597446589955524 5.3493597446589955524 xy final 0.002194060447425239934 xz final 0.00079640434235469256905 yz final -0.0001074414954790398806 remap Changing box ... triclinic box = (-7.3624974 -8.5001992 -5.3480224) to (7.3624974 8.5001992 5.3480224) with tilt (0.0021935119 0.00079620524 -0.00010741464) triclinic box = (-7.3624974 -8.5023248 -5.3480224) to (7.3624974 8.5023248 5.3480224) with tilt (0.0021935119 0.00079620524 -0.00010741464) triclinic box = (-7.3624974 -8.5023248 -5.3493597) to (7.3624974 8.5023248 5.3493597) with tilt (0.0021935119 0.00079620524 -0.00010741464) triclinic box = (-7.3624974 -8.5023248 -5.3493597) to (7.3624974 8.5023248 5.3493597) with tilt (0.0021940604 0.00079620524 -0.00010741464) triclinic box = (-7.3624974 -8.5023248 -5.3493597) to (7.3624974 8.5023248 5.3493597) with tilt (0.0021940604 0.00079640434 -0.00010741464) triclinic box = (-7.3624974 -8.5023248 -5.3493597) to (7.3624974 8.5023248 5.3493597) with tilt (0.0021940604 0.00079640434 -0.0001074415) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29168167 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022260556 estimated relative force accuracy = 6.7037002e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.00059126584 -3.8317683 2346.6919 2251.5148 -4942.7871 -57.213806 -39.925651 -1.8716828 -88.362676 2316.0048 2222.0723 -4878.1516 -56.465636 -39.403554 -1.8472073 Loop time of 6.51e-07 on 1 procs for 0 steps with 216 atoms 153.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98496 ave 98496 max 98496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98496 Ave neighs/atom = 456 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 113.35816533285647267 variable argminscale string $(v_currscale) variable argminscale string 1 variable argminstep string $(v_stepnum) variable argminstep string 0 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3643380264258739842 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3643380264258739842 7.3643380264258739842 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3643380264258739842 7.3643380264258739842 y final -8.5044504032043999331 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3643380264258739842 7.3643380264258739842 y final -8.5044504032043999331 8.5044504032043999331 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3643380264258739842 7.3643380264258739842 y final -8.5044504032043999331 8.5044504032043999331 z final -5.3506970845951604687 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3643380264258739842 7.3643380264258739842 y final -8.5044504032043999331 8.5044504032043999331 z final -5.3506970845951604687 5.3506970845951604687 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3643380264258739842 7.3643380264258739842 y final -8.5044504032043999331 8.5044504032043999331 z final -5.3506970845951604687 5.3506970845951604687 xy final 0.0021946089625370962702 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3643380264258739842 7.3643380264258739842 y final -8.5044504032043999331 8.5044504032043999331 z final -5.3506970845951604687 5.3506970845951604687 xy final 0.0021946089625370962702 xz final 0.00079660344344028135091 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3643380264258739842 7.3643380264258739842 y final -8.5044504032043999331 8.5044504032043999331 z final -5.3506970845951604687 5.3506970845951604687 xy final 0.0021946089625370962702 xz final 0.00079660344344028135091 yz final -0.00010746835585290964775 remap Changing box ... triclinic box = (-7.364338 -8.5023248 -5.3493597) to (7.364338 8.5023248 5.3493597) with tilt (0.0021940604 0.00079640434 -0.0001074415) triclinic box = (-7.364338 -8.5044504 -5.3493597) to (7.364338 8.5044504 5.3493597) with tilt (0.0021940604 0.00079640434 -0.0001074415) triclinic box = (-7.364338 -8.5044504 -5.3506971) to (7.364338 8.5044504 5.3506971) with tilt (0.0021940604 0.00079640434 -0.0001074415) triclinic box = (-7.364338 -8.5044504 -5.3506971) to (7.364338 8.5044504 5.3506971) with tilt (0.002194609 0.00079640434 -0.0001074415) triclinic box = (-7.364338 -8.5044504 -5.3506971) to (7.364338 8.5044504 5.3506971) with tilt (0.002194609 0.00079660344 -0.0001074415) triclinic box = (-7.364338 -8.5044504 -5.3506971) to (7.364338 8.5044504 5.3506971) with tilt (0.002194609 0.00079660344 -0.00010746836) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29166921 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022275797 estimated relative force accuracy = 6.7082902e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.0046649034 -3.831765 1506.7389 1411.5638 -5793.5437 -57.207464 -39.94316 -1.8688604 -88.3626 1487.0356 1393.1052 -5717.783 -56.459377 -39.420834 -1.8444218 Loop time of 8.12e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98496 ave 98496 max 98496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98496 Ave neighs/atom = 456 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3661786507763915566 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3661786507763915566 7.3661786507763915566 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3661786507763915566 7.3661786507763915566 y final -8.506575984409897373 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3661786507763915566 7.3661786507763915566 y final -8.506575984409897373 8.506575984409897373 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3661786507763915566 7.3661786507763915566 y final -8.506575984409897373 8.506575984409897373 z final -5.3520344245313244969 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3661786507763915566 7.3661786507763915566 y final -8.506575984409897373 8.506575984409897373 z final -5.3520344245313244969 5.3520344245313244969 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3661786507763915566 7.3661786507763915566 y final -8.506575984409897373 8.506575984409897373 z final -5.3520344245313244969 5.3520344245313244969 xy final 0.0021951574776489526063 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3661786507763915566 7.3661786507763915566 y final -8.506575984409897373 8.506575984409897373 z final -5.3520344245313244969 5.3520344245313244969 xy final 0.0021951574776489526063 xz final 0.00079680254452586991593 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3661786507763915566 7.3661786507763915566 y final -8.506575984409897373 8.506575984409897373 z final -5.3520344245313244969 5.3520344245313244969 xy final 0.0021951574776489526063 xz final 0.00079680254452586991593 yz final -0.00010749521622677940134 remap Changing box ... triclinic box = (-7.3661787 -8.5044504 -5.3506971) to (7.3661787 8.5044504 5.3506971) with tilt (0.002194609 0.00079660344 -0.00010746836) triclinic box = (-7.3661787 -8.506576 -5.3506971) to (7.3661787 8.506576 5.3506971) with tilt (0.002194609 0.00079660344 -0.00010746836) triclinic box = (-7.3661787 -8.506576 -5.3520344) to (7.3661787 8.506576 5.3520344) with tilt (0.002194609 0.00079660344 -0.00010746836) triclinic box = (-7.3661787 -8.506576 -5.3520344) to (7.3661787 8.506576 5.3520344) with tilt (0.0021951575 0.00079660344 -0.00010746836) triclinic box = (-7.3661787 -8.506576 -5.3520344) to (7.3661787 8.506576 5.3520344) with tilt (0.0021951575 0.00079680254 -0.00010746836) triclinic box = (-7.3661787 -8.506576 -5.3520344) to (7.3661787 8.506576 5.3520344) with tilt (0.0021951575 0.00079680254 -0.00010749522) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29165674 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022291048 estimated relative force accuracy = 6.7128828e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.0095626232 -3.8317566 667.67343 572.47511 -6643.3717 -57.210823 -39.920067 -1.8868652 -88.362407 658.94245 564.989 -6556.4981 -56.462692 -39.398043 -1.8621912 Loop time of 7.11e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98496 ave 98496 max 98496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98496 Ave neighs/atom = 456 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3680192751269117934 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3680192751269117934 7.3680192751269117934 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3680192751269117934 7.3680192751269117934 y final -8.5087015656153983656 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3680192751269117934 7.3680192751269117934 y final -8.5087015656153983656 8.5087015656153983656 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3680192751269117934 7.3680192751269117934 y final -8.5087015656153983656 8.5087015656153983656 z final -5.3533717644674903013 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3680192751269117934 7.3680192751269117934 y final -8.5087015656153983656 8.5087015656153983656 z final -5.3533717644674903013 5.3533717644674903013 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3680192751269117934 7.3680192751269117934 y final -8.5087015656153983656 8.5087015656153983656 z final -5.3533717644674903013 5.3533717644674903013 xy final 0.0021957059927608089424 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3680192751269117934 7.3680192751269117934 y final -8.5087015656153983656 8.5087015656153983656 z final -5.3533717644674903013 5.3533717644674903013 xy final 0.0021957059927608089424 xz final 0.00079700164561145858937 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3680192751269117934 7.3680192751269117934 y final -8.5087015656153983656 8.5087015656153983656 z final -5.3533717644674903013 5.3533717644674903013 xy final 0.0021957059927608089424 xz final 0.00079700164561145858937 yz final -0.00010752207660064916849 remap Changing box ... triclinic box = (-7.3680193 -8.506576 -5.3520344) to (7.3680193 8.506576 5.3520344) with tilt (0.0021951575 0.00079680254 -0.00010749522) triclinic box = (-7.3680193 -8.5087016 -5.3520344) to (7.3680193 8.5087016 5.3520344) with tilt (0.0021951575 0.00079680254 -0.00010749522) triclinic box = (-7.3680193 -8.5087016 -5.3533718) to (7.3680193 8.5087016 5.3533718) with tilt (0.0021951575 0.00079680254 -0.00010749522) triclinic box = (-7.3680193 -8.5087016 -5.3533718) to (7.3680193 8.5087016 5.3533718) with tilt (0.002195706 0.00079680254 -0.00010749522) triclinic box = (-7.3680193 -8.5087016 -5.3533718) to (7.3680193 8.5087016 5.3533718) with tilt (0.002195706 0.00079700165 -0.00010749522) triclinic box = (-7.3680193 -8.5087016 -5.3533718) to (7.3680193 8.5087016 5.3533718) with tilt (0.002195706 0.00079700165 -0.00010752208) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29164428 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022306307 estimated relative force accuracy = 6.7174781e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.014461039 -3.8317439 -170.60407 -265.83692 -7492.2608 -57.240903 -39.968641 -1.8648317 -88.362113 -168.37312 -262.36064 -7394.2865 -56.492379 -39.445982 -1.8404458 Loop time of 7.61e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98496 ave 98496 max 98496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98496 Ave neighs/atom = 456 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3698598994774293658 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3698598994774293658 7.3698598994774293658 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3698598994774293658 7.3698598994774293658 y final -8.5108271468208975818 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3698598994774293658 7.3698598994774293658 y final -8.5108271468208975818 8.5108271468208975818 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3698598994774293658 7.3698598994774293658 y final -8.5108271468208975818 8.5108271468208975818 z final -5.3547091044036543295 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3698598994774293658 7.3698598994774293658 y final -8.5108271468208975818 8.5108271468208975818 z final -5.3547091044036543295 5.3547091044036543295 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3698598994774293658 7.3698598994774293658 y final -8.5108271468208975818 8.5108271468208975818 z final -5.3547091044036543295 5.3547091044036543295 xy final 0.0021962545078726648448 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3698598994774293658 7.3698598994774293658 y final -8.5108271468208975818 8.5108271468208975818 z final -5.3547091044036543295 5.3547091044036543295 xy final 0.0021962545078726648448 xz final 0.00079720074669704715439 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3698598994774293658 7.3698598994774293658 y final -8.5108271468208975818 8.5108271468208975818 z final -5.3547091044036543295 5.3547091044036543295 xy final 0.0021962545078726648448 xz final 0.00079720074669704715439 yz final -0.00010754893697451890853 remap Changing box ... triclinic box = (-7.3698599 -8.5087016 -5.3533718) to (7.3698599 8.5087016 5.3533718) with tilt (0.002195706 0.00079700165 -0.00010752208) triclinic box = (-7.3698599 -8.5108271 -5.3533718) to (7.3698599 8.5108271 5.3533718) with tilt (0.002195706 0.00079700165 -0.00010752208) triclinic box = (-7.3698599 -8.5108271 -5.3547091) to (7.3698599 8.5108271 5.3547091) with tilt (0.002195706 0.00079700165 -0.00010752208) triclinic box = (-7.3698599 -8.5108271 -5.3547091) to (7.3698599 8.5108271 5.3547091) with tilt (0.0021962545 0.00079700165 -0.00010752208) triclinic box = (-7.3698599 -8.5108271 -5.3547091) to (7.3698599 8.5108271 5.3547091) with tilt (0.0021962545 0.00079720075 -0.00010752208) triclinic box = (-7.3698599 -8.5108271 -5.3547091) to (7.3698599 8.5108271 5.3547091) with tilt (0.0021962545 0.00079720075 -0.00010754894) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29163181 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022321575 estimated relative force accuracy = 6.7220761e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.019360462 -3.8317265 -1008.0346 -1103.2586 -8340.3147 -57.213895 -39.969936 -1.8740188 -88.361712 -994.85283 -1088.8316 -8231.2506 -56.465724 -39.44726 -1.8495127 Loop time of 6.11e-07 on 1 procs for 0 steps with 216 atoms 163.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98208 ave 98208 max 98208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98208 Ave neighs/atom = 454.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3717005238279487145 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3717005238279487145 7.3717005238279487145 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3717005238279487145 7.3717005238279487145 y final -8.5129527280263967981 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3717005238279487145 7.3717005238279487145 y final -8.5129527280263967981 8.5129527280263967981 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3717005238279487145 7.3717005238279487145 y final -8.5129527280263967981 8.5129527280263967981 z final -5.3560464443398192458 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3717005238279487145 7.3717005238279487145 y final -8.5129527280263967981 8.5129527280263967981 z final -5.3560464443398192458 5.3560464443398192458 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3717005238279487145 7.3717005238279487145 y final -8.5129527280263967981 8.5129527280263967981 z final -5.3560464443398192458 5.3560464443398192458 xy final 0.0021968030229845216146 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3717005238279487145 7.3717005238279487145 y final -8.5129527280263967981 8.5129527280263967981 z final -5.3560464443398192458 5.3560464443398192458 xy final 0.0021968030229845216146 xz final 0.00079739984778263593625 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3717005238279487145 7.3717005238279487145 y final -8.5129527280263967981 8.5129527280263967981 z final -5.3560464443398192458 5.3560464443398192458 xy final 0.0021968030229845216146 xz final 0.00079739984778263593625 yz final -0.00010757579734838867568 remap Changing box ... triclinic box = (-7.3717005 -8.5108271 -5.3547091) to (7.3717005 8.5108271 5.3547091) with tilt (0.0021962545 0.00079720075 -0.00010754894) triclinic box = (-7.3717005 -8.5129527 -5.3547091) to (7.3717005 8.5129527 5.3547091) with tilt (0.0021962545 0.00079720075 -0.00010754894) triclinic box = (-7.3717005 -8.5129527 -5.3560464) to (7.3717005 8.5129527 5.3560464) with tilt (0.0021962545 0.00079720075 -0.00010754894) triclinic box = (-7.3717005 -8.5129527 -5.3560464) to (7.3717005 8.5129527 5.3560464) with tilt (0.002196803 0.00079720075 -0.00010754894) triclinic box = (-7.3717005 -8.5129527 -5.3560464) to (7.3717005 8.5129527 5.3560464) with tilt (0.002196803 0.00079739985 -0.00010754894) triclinic box = (-7.3717005 -8.5129527 -5.3560464) to (7.3717005 8.5129527 5.3560464) with tilt (0.002196803 0.00079739985 -0.0001075758) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29161935 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022336852 estimated relative force accuracy = 6.7266767e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.024259991 -3.8317037 -1844.451 -1939.725 -9187.5139 -57.236147 -39.979412 -1.8740409 -88.361188 -1820.3316 -1914.3597 -9067.3712 -56.487685 -39.456612 -1.8495345 Loop time of 7.91e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98208 ave 98208 max 98208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98208 Ave neighs/atom = 454.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3735411481784680632 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3735411481784680632 7.3735411481784680632 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3735411481784680632 7.3735411481784680632 y final -8.5150783092318977907 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3735411481784680632 7.3735411481784680632 y final -8.5150783092318977907 8.5150783092318977907 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3735411481784680632 7.3735411481784680632 y final -8.5150783092318977907 8.5150783092318977907 z final -5.3573837842759841621 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3735411481784680632 7.3735411481784680632 y final -8.5150783092318977907 8.5150783092318977907 z final -5.3573837842759841621 5.3573837842759841621 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3735411481784680632 7.3735411481784680632 y final -8.5150783092318977907 8.5150783092318977907 z final -5.3573837842759841621 5.3573837842759841621 xy final 0.0021973515380963779507 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3735411481784680632 7.3735411481784680632 y final -8.5150783092318977907 8.5150783092318977907 z final -5.3573837842759841621 5.3573837842759841621 xy final 0.0021973515380963779507 xz final 0.00079759894886822460969 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3735411481784680632 7.3735411481784680632 y final -8.5150783092318977907 8.5150783092318977907 z final -5.3573837842759841621 5.3573837842759841621 xy final 0.0021973515380963779507 xz final 0.00079759894886822460969 yz final -0.00010760265772225844282 remap Changing box ... triclinic box = (-7.3735411 -8.5129527 -5.3560464) to (7.3735411 8.5129527 5.3560464) with tilt (0.002196803 0.00079739985 -0.0001075758) triclinic box = (-7.3735411 -8.5150783 -5.3560464) to (7.3735411 8.5150783 5.3560464) with tilt (0.002196803 0.00079739985 -0.0001075758) triclinic box = (-7.3735411 -8.5150783 -5.3573838) to (7.3735411 8.5150783 5.3573838) with tilt (0.002196803 0.00079739985 -0.0001075758) triclinic box = (-7.3735411 -8.5150783 -5.3573838) to (7.3735411 8.5150783 5.3573838) with tilt (0.0021973515 0.00079739985 -0.0001075758) triclinic box = (-7.3735411 -8.5150783 -5.3573838) to (7.3735411 8.5150783 5.3573838) with tilt (0.0021973515 0.00079759895 -0.0001075758) triclinic box = (-7.3735411 -8.5150783 -5.3573838) to (7.3735411 8.5150783 5.3573838) with tilt (0.0021973515 0.00079759895 -0.00010760266) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29160689 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022352138 estimated relative force accuracy = 6.73128e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.029159651 -3.8316751 -2680.0339 -2775.1333 -10033.604 -57.24372 -40.005095 -1.7565828 -88.360527 -2644.9878 -2738.8436 -9902.3977 -56.495159 -39.481959 -1.7336124 Loop time of 6.71e-07 on 1 procs for 0 steps with 216 atoms 298.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98208 ave 98208 max 98208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98208 Ave neighs/atom = 454.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3753817725289856355 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3753817725289856355 7.3753817725289856355 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3753817725289856355 7.3753817725289856355 y final -8.517203890437397007 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3753817725289856355 7.3753817725289856355 y final -8.517203890437397007 8.517203890437397007 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3753817725289856355 7.3753817725289856355 y final -8.517203890437397007 8.517203890437397007 z final -5.3587211242121481902 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3753817725289856355 7.3753817725289856355 y final -8.517203890437397007 8.517203890437397007 z final -5.3587211242121481902 5.3587211242121481902 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3753817725289856355 7.3753817725289856355 y final -8.517203890437397007 8.517203890437397007 z final -5.3587211242121481902 5.3587211242121481902 xy final 0.0021979000532082338532 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3753817725289856355 7.3753817725289856355 y final -8.517203890437397007 8.517203890437397007 z final -5.3587211242121481902 5.3587211242121481902 xy final 0.0021979000532082338532 xz final 0.00079779804995381317471 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3753817725289856355 7.3753817725289856355 y final -8.517203890437397007 8.517203890437397007 z final -5.3587211242121481902 5.3587211242121481902 xy final 0.0021979000532082338532 xz final 0.00079779804995381317471 yz final -0.00010762951809612819642 remap Changing box ... triclinic box = (-7.3753818 -8.5150783 -5.3573838) to (7.3753818 8.5150783 5.3573838) with tilt (0.0021973515 0.00079759895 -0.00010760266) triclinic box = (-7.3753818 -8.5172039 -5.3573838) to (7.3753818 8.5172039 5.3573838) with tilt (0.0021973515 0.00079759895 -0.00010760266) triclinic box = (-7.3753818 -8.5172039 -5.3587211) to (7.3753818 8.5172039 5.3587211) with tilt (0.0021973515 0.00079759895 -0.00010760266) triclinic box = (-7.3753818 -8.5172039 -5.3587211) to (7.3753818 8.5172039 5.3587211) with tilt (0.0021979001 0.00079759895 -0.00010760266) triclinic box = (-7.3753818 -8.5172039 -5.3587211) to (7.3753818 8.5172039 5.3587211) with tilt (0.0021979001 0.00079779805 -0.00010760266) triclinic box = (-7.3753818 -8.5172039 -5.3587211) to (7.3753818 8.5172039 5.3587211) with tilt (0.0021979001 0.00079779805 -0.00010762952) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29159443 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022367433 estimated relative force accuracy = 6.7358859e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.034061326 -3.8316419 -3514.48 -3609.8044 -10878.735 -57.261427 -40.016725 -1.8681051 -88.359761 -3468.5221 -3562.6 -10736.477 -56.512635 -39.493437 -1.8436764 Loop time of 6.52e-07 on 1 procs for 0 steps with 216 atoms 153.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.52e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98088 ave 98088 max 98088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98088 Ave neighs/atom = 454.11111 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3772223968795049842 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3772223968795049842 7.3772223968795049842 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3772223968795049842 7.3772223968795049842 y final -8.5193294716428962232 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3772223968795049842 7.3772223968795049842 y final -8.5193294716428962232 8.5193294716428962232 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3772223968795049842 7.3772223968795049842 y final -8.5193294716428962232 8.5193294716428962232 z final -5.3600584641483139947 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3772223968795049842 7.3772223968795049842 y final -8.5193294716428962232 8.5193294716428962232 z final -5.3600584641483139947 5.3600584641483139947 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3772223968795049842 7.3772223968795049842 y final -8.5193294716428962232 8.5193294716428962232 z final -5.3600584641483139947 5.3600584641483139947 xy final 0.0021984485683200906229 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3772223968795049842 7.3772223968795049842 y final -8.5193294716428962232 8.5193294716428962232 z final -5.3600584641483139947 5.3600584641483139947 xy final 0.0021984485683200906229 xz final 0.00079799715103940195658 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3772223968795049842 7.3772223968795049842 y final -8.5193294716428962232 8.5193294716428962232 z final -5.3600584641483139947 5.3600584641483139947 xy final 0.0021984485683200906229 xz final 0.00079799715103940195658 yz final -0.00010765637846999796356 remap Changing box ... triclinic box = (-7.3772224 -8.5172039 -5.3587211) to (7.3772224 8.5172039 5.3587211) with tilt (0.0021979001 0.00079779805 -0.00010762952) triclinic box = (-7.3772224 -8.5193295 -5.3587211) to (7.3772224 8.5193295 5.3587211) with tilt (0.0021979001 0.00079779805 -0.00010762952) triclinic box = (-7.3772224 -8.5193295 -5.3600585) to (7.3772224 8.5193295 5.3600585) with tilt (0.0021979001 0.00079779805 -0.00010762952) triclinic box = (-7.3772224 -8.5193295 -5.3600585) to (7.3772224 8.5193295 5.3600585) with tilt (0.0021984486 0.00079779805 -0.00010762952) triclinic box = (-7.3772224 -8.5193295 -5.3600585) to (7.3772224 8.5193295 5.3600585) with tilt (0.0021984486 0.00079799715 -0.00010762952) triclinic box = (-7.3772224 -8.5193295 -5.3600585) to (7.3772224 8.5193295 5.3600585) with tilt (0.0021984486 0.00079799715 -0.00010765638) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29158197 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022382736 estimated relative force accuracy = 6.7404944e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.038961494 -3.8316044 -4348.349 -4443.6274 -11723.169 -57.209879 -39.993971 -1.8141318 -88.358897 -4291.4868 -4385.5193 -11569.868 -56.461761 -39.47098 -1.7904089 Loop time of 7.41e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97920 ave 97920 max 97920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97920 Ave neighs/atom = 453.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3790630212300252211 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3790630212300252211 7.3790630212300252211 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3790630212300252211 7.3790630212300252211 y final -8.5214550528483972158 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3790630212300252211 7.3790630212300252211 y final -8.5214550528483972158 8.5214550528483972158 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3790630212300252211 7.3790630212300252211 y final -8.5214550528483972158 8.5214550528483972158 z final -5.361395804084478911 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3790630212300252211 7.3790630212300252211 y final -8.5214550528483972158 8.5214550528483972158 z final -5.361395804084478911 5.361395804084478911 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3790630212300252211 7.3790630212300252211 y final -8.5214550528483972158 8.5214550528483972158 z final -5.361395804084478911 5.361395804084478911 xy final 0.0021989970834319469591 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3790630212300252211 7.3790630212300252211 y final -8.5214550528483972158 8.5214550528483972158 z final -5.361395804084478911 5.361395804084478911 xy final 0.0021989970834319469591 xz final 0.00079819625212499073844 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3790630212300252211 7.3790630212300252211 y final -8.5214550528483972158 8.5214550528483972158 z final -5.361395804084478911 5.361395804084478911 xy final 0.0021989970834319469591 xz final 0.00079819625212499073844 yz final -0.00010768323884386773071 remap Changing box ... triclinic box = (-7.379063 -8.5193295 -5.3600585) to (7.379063 8.5193295 5.3600585) with tilt (0.0021984486 0.00079799715 -0.00010765638) triclinic box = (-7.379063 -8.5214551 -5.3600585) to (7.379063 8.5214551 5.3600585) with tilt (0.0021984486 0.00079799715 -0.00010765638) triclinic box = (-7.379063 -8.5214551 -5.3613958) to (7.379063 8.5214551 5.3613958) with tilt (0.0021984486 0.00079799715 -0.00010765638) triclinic box = (-7.379063 -8.5214551 -5.3613958) to (7.379063 8.5214551 5.3613958) with tilt (0.0021989971 0.00079799715 -0.00010765638) triclinic box = (-7.379063 -8.5214551 -5.3613958) to (7.379063 8.5214551 5.3613958) with tilt (0.0021989971 0.00079819625 -0.00010765638) triclinic box = (-7.379063 -8.5214551 -5.3613958) to (7.379063 8.5214551 5.3613958) with tilt (0.0021989971 0.00079819625 -0.00010768324) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29156951 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022398048 estimated relative force accuracy = 6.7451057e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.043864342 -3.8315579 -5180.6369 -5274.7013 -12566.357 -56.884958 -40.081578 -1.7845157 -88.357826 -5112.8911 -5205.7254 -12402.031 -56.141088 -39.557442 -1.7611801 Loop time of 6.81e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97812 ave 97812 max 97812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97812 Ave neighs/atom = 452.83333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3809036455805427934 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3809036455805427934 7.3809036455805427934 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3809036455805427934 7.3809036455805427934 y final -8.5235806340538964321 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3809036455805427934 7.3809036455805427934 y final -8.5235806340538964321 8.5235806340538964321 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3809036455805427934 7.3809036455805427934 y final -8.5235806340538964321 8.5235806340538964321 z final -5.3627331440206429392 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3809036455805427934 7.3809036455805427934 y final -8.5235806340538964321 8.5235806340538964321 z final -5.3627331440206429392 5.3627331440206429392 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3809036455805427934 7.3809036455805427934 y final -8.5235806340538964321 8.5235806340538964321 z final -5.3627331440206429392 5.3627331440206429392 xy final 0.0021995455985438028615 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3809036455805427934 7.3809036455805427934 y final -8.5235806340538964321 8.5235806340538964321 z final -5.3627331440206429392 5.3627331440206429392 xy final 0.0021995455985438028615 xz final 0.00079839535321057930346 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3809036455805427934 7.3809036455805427934 y final -8.5235806340538964321 8.5235806340538964321 z final -5.3627331440206429392 5.3627331440206429392 xy final 0.0021995455985438028615 xz final 0.00079839535321057930346 yz final -0.00010771009921773747075 remap Changing box ... triclinic box = (-7.3809036 -8.5214551 -5.3613958) to (7.3809036 8.5214551 5.3613958) with tilt (0.0021989971 0.00079819625 -0.00010768324) triclinic box = (-7.3809036 -8.5235806 -5.3613958) to (7.3809036 8.5235806 5.3613958) with tilt (0.0021989971 0.00079819625 -0.00010768324) triclinic box = (-7.3809036 -8.5235806 -5.3627331) to (7.3809036 8.5235806 5.3627331) with tilt (0.0021989971 0.00079819625 -0.00010768324) triclinic box = (-7.3809036 -8.5235806 -5.3627331) to (7.3809036 8.5235806 5.3627331) with tilt (0.0021995456 0.00079819625 -0.00010768324) triclinic box = (-7.3809036 -8.5235806 -5.3627331) to (7.3809036 8.5235806 5.3627331) with tilt (0.0021995456 0.00079839535 -0.00010768324) triclinic box = (-7.3809036 -8.5235806 -5.3627331) to (7.3809036 8.5235806 5.3627331) with tilt (0.0021995456 0.00079839535 -0.0001077101) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29155705 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022413369 estimated relative force accuracy = 6.7497195e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.048766252 -3.8315086 -6011.0395 -6106.4573 -13408.866 -57.296854 -40.06204 -1.8614297 -88.356687 -5932.4348 -6026.6048 -13233.522 -56.547598 -39.53816 -1.8370883 Loop time of 7.11e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97632 ave 97632 max 97632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97632 Ave neighs/atom = 452 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3827442699310621421 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3827442699310621421 7.3827442699310621421 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3827442699310621421 7.3827442699310621421 y final -8.5257062152593956483 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3827442699310621421 7.3827442699310621421 y final -8.5257062152593956483 8.5257062152593956483 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3827442699310621421 7.3827442699310621421 y final -8.5257062152593956483 8.5257062152593956483 z final -5.3640704839568078555 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3827442699310621421 7.3827442699310621421 y final -8.5257062152593956483 8.5257062152593956483 z final -5.3640704839568078555 5.3640704839568078555 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3827442699310621421 7.3827442699310621421 y final -8.5257062152593956483 8.5257062152593956483 z final -5.3640704839568078555 5.3640704839568078555 xy final 0.0022000941136556591976 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3827442699310621421 7.3827442699310621421 y final -8.5257062152593956483 8.5257062152593956483 z final -5.3640704839568078555 5.3640704839568078555 xy final 0.0022000941136556591976 xz final 0.0007985944542961679769 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3827442699310621421 7.3827442699310621421 y final -8.5257062152593956483 8.5257062152593956483 z final -5.3640704839568078555 5.3640704839568078555 xy final 0.0022000941136556591976 xz final 0.0007985944542961679769 yz final -0.0001077369595916072379 remap Changing box ... triclinic box = (-7.3827443 -8.5235806 -5.3627331) to (7.3827443 8.5235806 5.3627331) with tilt (0.0021995456 0.00079839535 -0.0001077101) triclinic box = (-7.3827443 -8.5257062 -5.3627331) to (7.3827443 8.5257062 5.3627331) with tilt (0.0021995456 0.00079839535 -0.0001077101) triclinic box = (-7.3827443 -8.5257062 -5.3640705) to (7.3827443 8.5257062 5.3640705) with tilt (0.0021995456 0.00079839535 -0.0001077101) triclinic box = (-7.3827443 -8.5257062 -5.3640705) to (7.3827443 8.5257062 5.3640705) with tilt (0.0022000941 0.00079839535 -0.0001077101) triclinic box = (-7.3827443 -8.5257062 -5.3640705) to (7.3827443 8.5257062 5.3640705) with tilt (0.0022000941 0.00079859445 -0.0001077101) triclinic box = (-7.3827443 -8.5257062 -5.3640705) to (7.3827443 8.5257062 5.3640705) with tilt (0.0022000941 0.00079859445 -0.00010773696) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2915446 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022428699 estimated relative force accuracy = 6.7543361e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.053667926 -3.8314563 -6842.2553 -6937.6184 -14250.6 -57.254778 -40.063969 -1.8643153 -88.355481 -6752.781 -6846.897 -14064.249 -56.506072 -39.540063 -1.8399361 Loop time of 6.81e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97632 ave 97632 max 97632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97632 Ave neighs/atom = 452 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3845848942815797145 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3845848942815797145 7.3845848942815797145 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3845848942815797145 7.3845848942815797145 y final -8.5278317964648948646 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3845848942815797145 7.3845848942815797145 y final -8.5278317964648948646 8.5278317964648948646 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3845848942815797145 7.3845848942815797145 y final -8.5278317964648948646 8.5278317964648948646 z final -5.3654078238929718836 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3845848942815797145 7.3845848942815797145 y final -8.5278317964648948646 8.5278317964648948646 z final -5.3654078238929718836 5.3654078238929718836 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3845848942815797145 7.3845848942815797145 y final -8.5278317964648948646 8.5278317964648948646 z final -5.3654078238929718836 5.3654078238929718836 xy final 0.0022006426287675155337 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3845848942815797145 7.3845848942815797145 y final -8.5278317964648948646 8.5278317964648948646 z final -5.3654078238929718836 5.3654078238929718836 xy final 0.0022006426287675155337 xz final 0.00079879355538175654192 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3845848942815797145 7.3845848942815797145 y final -8.5278317964648948646 8.5278317964648948646 z final -5.3654078238929718836 5.3654078238929718836 xy final 0.0022006426287675155337 xz final 0.00079879355538175654192 yz final -0.00010776381996547699149 remap Changing box ... triclinic box = (-7.3845849 -8.5257062 -5.3640705) to (7.3845849 8.5257062 5.3640705) with tilt (0.0022000941 0.00079859445 -0.00010773696) triclinic box = (-7.3845849 -8.5278318 -5.3640705) to (7.3845849 8.5278318 5.3640705) with tilt (0.0022000941 0.00079859445 -0.00010773696) triclinic box = (-7.3845849 -8.5278318 -5.3654078) to (7.3845849 8.5278318 5.3654078) with tilt (0.0022000941 0.00079859445 -0.00010773696) triclinic box = (-7.3845849 -8.5278318 -5.3654078) to (7.3845849 8.5278318 5.3654078) with tilt (0.0022006426 0.00079859445 -0.00010773696) triclinic box = (-7.3845849 -8.5278318 -5.3654078) to (7.3845849 8.5278318 5.3654078) with tilt (0.0022006426 0.00079879356 -0.00010773696) triclinic box = (-7.3845849 -8.5278318 -5.3654078) to (7.3845849 8.5278318 5.3654078) with tilt (0.0022006426 0.00079879356 -0.00010776382) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29153214 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022444038 estimated relative force accuracy = 6.7589553e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.05857 -3.8313996 -7672.5959 -7768.0119 -15091.6 -57.277836 -40.087829 -1.8664048 -88.354175 -7572.2635 -7666.4317 -14894.251 -56.528829 -39.563611 -1.8419983 Loop time of 9.52e-07 on 1 procs for 0 steps with 216 atoms 210.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.52e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97500 ave 97500 max 97500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97500 Ave neighs/atom = 451.38889 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3864255186320990632 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3864255186320990632 7.3864255186320990632 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3864255186320990632 7.3864255186320990632 y final -8.5299573776703958572 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3864255186320990632 7.3864255186320990632 y final -8.5299573776703958572 8.5299573776703958572 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3864255186320990632 7.3864255186320990632 y final -8.5299573776703958572 8.5299573776703958572 z final -5.3667451638291367999 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3864255186320990632 7.3864255186320990632 y final -8.5299573776703958572 8.5299573776703958572 z final -5.3667451638291367999 5.3667451638291367999 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3864255186320990632 7.3864255186320990632 y final -8.5299573776703958572 8.5299573776703958572 z final -5.3667451638291367999 5.3667451638291367999 xy final 0.0022011911438793718698 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3864255186320990632 7.3864255186320990632 y final -8.5299573776703958572 8.5299573776703958572 z final -5.3667451638291367999 5.3667451638291367999 xy final 0.0022011911438793718698 xz final 0.00079899265646734532378 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3864255186320990632 7.3864255186320990632 y final -8.5299573776703958572 8.5299573776703958572 z final -5.3667451638291367999 5.3667451638291367999 xy final 0.0022011911438793718698 xz final 0.00079899265646734532378 yz final -0.00010779068033934675864 remap Changing box ... triclinic box = (-7.3864255 -8.5278318 -5.3654078) to (7.3864255 8.5278318 5.3654078) with tilt (0.0022006426 0.00079879356 -0.00010776382) triclinic box = (-7.3864255 -8.5299574 -5.3654078) to (7.3864255 8.5299574 5.3654078) with tilt (0.0022006426 0.00079879356 -0.00010776382) triclinic box = (-7.3864255 -8.5299574 -5.3667452) to (7.3864255 8.5299574 5.3667452) with tilt (0.0022006426 0.00079879356 -0.00010776382) triclinic box = (-7.3864255 -8.5299574 -5.3667452) to (7.3864255 8.5299574 5.3667452) with tilt (0.0022011911 0.00079879356 -0.00010776382) triclinic box = (-7.3864255 -8.5299574 -5.3667452) to (7.3864255 8.5299574 5.3667452) with tilt (0.0022011911 0.00079899266 -0.00010776382) triclinic box = (-7.3864255 -8.5299574 -5.3667452) to (7.3864255 8.5299574 5.3667452) with tilt (0.0022011911 0.00079899266 -0.00010779068) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29151969 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022459385 estimated relative force accuracy = 6.7635771e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.063472789 -3.8313377 -8502.1521 -8597.5763 -15931.534 -57.272148 -40.092364 -1.8623267 -88.352747 -8390.9717 -8485.1481 -15723.201 -56.523216 -39.568087 -1.8379735 Loop time of 6.52e-07 on 1 procs for 0 steps with 216 atoms 306.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.52e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97344 ave 97344 max 97344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97344 Ave neighs/atom = 450.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3882661429826184118 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3882661429826184118 7.3882661429826184118 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3882661429826184118 7.3882661429826184118 y final -8.5320829588758950734 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3882661429826184118 7.3882661429826184118 y final -8.5320829588758950734 8.5320829588758950734 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3882661429826184118 7.3882661429826184118 y final -8.5320829588758950734 8.5320829588758950734 z final -5.3680825037653026044 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3882661429826184118 7.3882661429826184118 y final -8.5320829588758950734 8.5320829588758950734 z final -5.3680825037653026044 5.3680825037653026044 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3882661429826184118 7.3882661429826184118 y final -8.5320829588758950734 8.5320829588758950734 z final -5.3680825037653026044 5.3680825037653026044 xy final 0.0022017396589912282059 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3882661429826184118 7.3882661429826184118 y final -8.5320829588758950734 8.5320829588758950734 z final -5.3680825037653026044 5.3680825037653026044 xy final 0.0022017396589912282059 xz final 0.00079919175755293399722 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3882661429826184118 7.3882661429826184118 y final -8.5320829588758950734 8.5320829588758950734 z final -5.3680825037653026044 5.3680825037653026044 xy final 0.0022017396589912282059 xz final 0.00079919175755293399722 yz final -0.00010781754071321652578 remap Changing box ... triclinic box = (-7.3882661 -8.5299574 -5.3667452) to (7.3882661 8.5299574 5.3667452) with tilt (0.0022011911 0.00079899266 -0.00010779068) triclinic box = (-7.3882661 -8.532083 -5.3667452) to (7.3882661 8.532083 5.3667452) with tilt (0.0022011911 0.00079899266 -0.00010779068) triclinic box = (-7.3882661 -8.532083 -5.3680825) to (7.3882661 8.532083 5.3680825) with tilt (0.0022011911 0.00079899266 -0.00010779068) triclinic box = (-7.3882661 -8.532083 -5.3680825) to (7.3882661 8.532083 5.3680825) with tilt (0.0022017397 0.00079899266 -0.00010779068) triclinic box = (-7.3882661 -8.532083 -5.3680825) to (7.3882661 8.532083 5.3680825) with tilt (0.0022017397 0.00079919176 -0.00010779068) triclinic box = (-7.3882661 -8.532083 -5.3680825) to (7.3882661 8.532083 5.3680825) with tilt (0.0022017397 0.00079919176 -0.00010781754) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29150723 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022474741 estimated relative force accuracy = 6.7682016e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.068375798 -3.8312692 -9330.585 -9425.9646 -16770.271 -57.228125 -39.999188 -1.9234273 -88.351167 -9208.5714 -9302.7038 -16550.971 -56.479768 -39.47613 -1.8982751 Loop time of 6.51e-07 on 1 procs for 0 steps with 216 atoms 153.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97344 ave 97344 max 97344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97344 Ave neighs/atom = 450.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3901067673331368724 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3901067673331368724 7.3901067673331368724 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3901067673331368724 7.3901067673331368724 y final -8.5342085400813942897 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3901067673331368724 7.3901067673331368724 y final -8.5342085400813942897 8.5342085400813942897 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3901067673331368724 7.3901067673331368724 y final -8.5342085400813942897 8.5342085400813942897 z final -5.3694198437014666325 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3901067673331368724 7.3901067673331368724 y final -8.5342085400813942897 8.5342085400813942897 z final -5.3694198437014666325 5.3694198437014666325 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3901067673331368724 7.3901067673331368724 y final -8.5342085400813942897 8.5342085400813942897 z final -5.3694198437014666325 5.3694198437014666325 xy final 0.0022022881741030845421 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3901067673331368724 7.3901067673331368724 y final -8.5342085400813942897 8.5342085400813942897 z final -5.3694198437014666325 5.3694198437014666325 xy final 0.0022022881741030845421 xz final 0.00079939085863852256224 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3901067673331368724 7.3901067673331368724 y final -8.5342085400813942897 8.5342085400813942897 z final -5.3694198437014666325 5.3694198437014666325 xy final 0.0022022881741030845421 xz final 0.00079939085863852256224 yz final -0.00010784440108708626582 remap Changing box ... triclinic box = (-7.3901068 -8.532083 -5.3680825) to (7.3901068 8.532083 5.3680825) with tilt (0.0022017397 0.00079919176 -0.00010781754) triclinic box = (-7.3901068 -8.5342085 -5.3680825) to (7.3901068 8.5342085 5.3680825) with tilt (0.0022017397 0.00079919176 -0.00010781754) triclinic box = (-7.3901068 -8.5342085 -5.3694198) to (7.3901068 8.5342085 5.3694198) with tilt (0.0022017397 0.00079919176 -0.00010781754) triclinic box = (-7.3901068 -8.5342085 -5.3694198) to (7.3901068 8.5342085 5.3694198) with tilt (0.0022022882 0.00079919176 -0.00010781754) triclinic box = (-7.3901068 -8.5342085 -5.3694198) to (7.3901068 8.5342085 5.3694198) with tilt (0.0022022882 0.00079939086 -0.00010781754) triclinic box = (-7.3901068 -8.5342085 -5.3694198) to (7.3901068 8.5342085 5.3694198) with tilt (0.0022022882 0.00079939086 -0.0001078444) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29149478 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022490106 estimated relative force accuracy = 6.7728287e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.073279415 -3.8311978 -10158.249 -10253.75 -17608.489 -57.318722 -40.143134 -1.85758 -88.34952 -10025.412 -10119.665 -17378.227 -56.56918 -39.618193 -1.8332889 Loop time of 6.41e-07 on 1 procs for 0 steps with 216 atoms 312.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97344 ave 97344 max 97344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97344 Ave neighs/atom = 450.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3919473916836562211 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3919473916836562211 7.3919473916836562211 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3919473916836562211 7.3919473916836562211 y final -8.5363341212868952823 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3919473916836562211 7.3919473916836562211 y final -8.5363341212868952823 8.5363341212868952823 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3919473916836562211 7.3919473916836562211 y final -8.5363341212868952823 8.5363341212868952823 z final -5.3707571836376315488 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3919473916836562211 7.3919473916836562211 y final -8.5363341212868952823 8.5363341212868952823 z final -5.3707571836376315488 5.3707571836376315488 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3919473916836562211 7.3919473916836562211 y final -8.5363341212868952823 8.5363341212868952823 z final -5.3707571836376315488 5.3707571836376315488 xy final 0.0022028366892149408782 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3919473916836562211 7.3919473916836562211 y final -8.5363341212868952823 8.5363341212868952823 z final -5.3707571836376315488 5.3707571836376315488 xy final 0.0022028366892149408782 xz final 0.0007995899597241113441 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3919473916836562211 7.3919473916836562211 y final -8.5363341212868952823 8.5363341212868952823 z final -5.3707571836376315488 5.3707571836376315488 xy final 0.0022028366892149408782 xz final 0.0007995899597241113441 yz final -0.00010787126146095604652 remap Changing box ... triclinic box = (-7.3919474 -8.5342085 -5.3694198) to (7.3919474 8.5342085 5.3694198) with tilt (0.0022022882 0.00079939086 -0.0001078444) triclinic box = (-7.3919474 -8.5363341 -5.3694198) to (7.3919474 8.5363341 5.3694198) with tilt (0.0022022882 0.00079939086 -0.0001078444) triclinic box = (-7.3919474 -8.5363341 -5.3707572) to (7.3919474 8.5363341 5.3707572) with tilt (0.0022022882 0.00079939086 -0.0001078444) triclinic box = (-7.3919474 -8.5363341 -5.3707572) to (7.3919474 8.5363341 5.3707572) with tilt (0.0022028367 0.00079939086 -0.0001078444) triclinic box = (-7.3919474 -8.5363341 -5.3707572) to (7.3919474 8.5363341 5.3707572) with tilt (0.0022028367 0.00079958996 -0.0001078444) triclinic box = (-7.3919474 -8.5363341 -5.3707572) to (7.3919474 8.5363341 5.3707572) with tilt (0.0022028367 0.00079958996 -0.00010787126) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29148233 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0002250548 estimated relative force accuracy = 6.7774586e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.078183193 -3.8311214 -10985.233 -11080.71 -18445.919 -57.285615 -40.123922 -1.8632106 -88.347758 -10841.582 -10935.811 -18204.706 -56.536506 -39.599233 -1.8388459 Loop time of 6.92e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97344 ave 97344 max 97344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97344 Ave neighs/atom = 450.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3937880160341755698 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3937880160341755698 7.3937880160341755698 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3937880160341755698 7.3937880160341755698 y final -8.5384597024923944986 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3937880160341755698 7.3937880160341755698 y final -8.5384597024923944986 8.5384597024923944986 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3937880160341755698 7.3937880160341755698 y final -8.5384597024923944986 8.5384597024923944986 z final -5.3720945235737964651 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3937880160341755698 7.3937880160341755698 y final -8.5384597024923944986 8.5384597024923944986 z final -5.3720945235737964651 5.3720945235737964651 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3937880160341755698 7.3937880160341755698 y final -8.5384597024923944986 8.5384597024923944986 z final -5.3720945235737964651 5.3720945235737964651 xy final 0.0022033852043267972143 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3937880160341755698 7.3937880160341755698 y final -8.5384597024923944986 8.5384597024923944986 z final -5.3720945235737964651 5.3720945235737964651 xy final 0.0022033852043267972143 xz final 0.00079978906080970012596 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3937880160341755698 7.3937880160341755698 y final -8.5384597024923944986 8.5384597024923944986 z final -5.3720945235737964651 5.3720945235737964651 xy final 0.0022033852043267972143 xz final 0.00079978906080970012596 yz final -0.00010789812183482581367 remap Changing box ... triclinic box = (-7.393788 -8.5363341 -5.3707572) to (7.393788 8.5363341 5.3707572) with tilt (0.0022028367 0.00079958996 -0.00010787126) triclinic box = (-7.393788 -8.5384597 -5.3707572) to (7.393788 8.5384597 5.3707572) with tilt (0.0022028367 0.00079958996 -0.00010787126) triclinic box = (-7.393788 -8.5384597 -5.3720945) to (7.393788 8.5384597 5.3720945) with tilt (0.0022028367 0.00079958996 -0.00010787126) triclinic box = (-7.393788 -8.5384597 -5.3720945) to (7.393788 8.5384597 5.3720945) with tilt (0.0022033852 0.00079958996 -0.00010787126) triclinic box = (-7.393788 -8.5384597 -5.3720945) to (7.393788 8.5384597 5.3720945) with tilt (0.0022033852 0.00079978906 -0.00010787126) triclinic box = (-7.393788 -8.5384597 -5.3720945) to (7.393788 8.5384597 5.3720945) with tilt (0.0022033852 0.00079978906 -0.00010789812) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29146988 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022520863 estimated relative force accuracy = 6.782091e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.083087234 -3.8310391 -11811.186 -11906.712 -19282.162 -57.322955 -40.152235 -1.8578548 -88.34586 -11656.735 -11751.011 -19030.014 -56.573358 -39.627175 -1.8335601 Loop time of 6.11e-07 on 1 procs for 0 steps with 216 atoms 327.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97344 ave 97344 max 97344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97344 Ave neighs/atom = 450.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3956286403846931421 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3956286403846931421 7.3956286403846931421 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3956286403846931421 7.3956286403846931421 y final -8.5405852836978937148 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3956286403846931421 7.3956286403846931421 y final -8.5405852836978937148 8.5405852836978937148 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3956286403846931421 7.3956286403846931421 y final -8.5405852836978937148 8.5405852836978937148 z final -5.3734318635099604933 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3956286403846931421 7.3956286403846931421 y final -8.5405852836978937148 8.5405852836978937148 z final -5.3734318635099604933 5.3734318635099604933 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3956286403846931421 7.3956286403846931421 y final -8.5405852836978937148 8.5405852836978937148 z final -5.3734318635099604933 5.3734318635099604933 xy final 0.0022039337194386535504 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3956286403846931421 7.3956286403846931421 y final -8.5405852836978937148 8.5405852836978937148 z final -5.3734318635099604933 5.3734318635099604933 xy final 0.0022039337194386535504 xz final 0.00079998816189528869098 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3956286403846931421 7.3956286403846931421 y final -8.5405852836978937148 8.5405852836978937148 z final -5.3734318635099604933 5.3734318635099604933 xy final 0.0022039337194386535504 xz final 0.00079998816189528869098 yz final -0.00010792498220869555371 remap Changing box ... triclinic box = (-7.3956286 -8.5384597 -5.3720945) to (7.3956286 8.5384597 5.3720945) with tilt (0.0022033852 0.00079978906 -0.00010789812) triclinic box = (-7.3956286 -8.5405853 -5.3720945) to (7.3956286 8.5405853 5.3720945) with tilt (0.0022033852 0.00079978906 -0.00010789812) triclinic box = (-7.3956286 -8.5405853 -5.3734319) to (7.3956286 8.5405853 5.3734319) with tilt (0.0022033852 0.00079978906 -0.00010789812) triclinic box = (-7.3956286 -8.5405853 -5.3734319) to (7.3956286 8.5405853 5.3734319) with tilt (0.0022039337 0.00079978906 -0.00010789812) triclinic box = (-7.3956286 -8.5405853 -5.3734319) to (7.3956286 8.5405853 5.3734319) with tilt (0.0022039337 0.00079998816 -0.00010789812) triclinic box = (-7.3956286 -8.5405853 -5.3734319) to (7.3956286 8.5405853 5.3734319) with tilt (0.0022039337 0.00079998816 -0.00010792498) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29145743 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022536255 estimated relative force accuracy = 6.7867261e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.087990978 -3.830953 -12636.355 -12731.766 -20117.791 -57.202842 -40.171409 -1.8505368 -88.343874 -12471.113 -12565.276 -19854.716 -56.454816 -39.646098 -1.8263378 Loop time of 6.61e-07 on 1 procs for 0 steps with 216 atoms 302.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97344 ave 97344 max 97344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97344 Ave neighs/atom = 450.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3974692647352124908 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3974692647352124908 7.3974692647352124908 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3974692647352124908 7.3974692647352124908 y final -8.5427108649033947074 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3974692647352124908 7.3974692647352124908 y final -8.5427108649033947074 8.5427108649033947074 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3974692647352124908 7.3974692647352124908 y final -8.5427108649033947074 8.5427108649033947074 z final -5.3747692034461262978 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3974692647352124908 7.3974692647352124908 y final -8.5427108649033947074 8.5427108649033947074 z final -5.3747692034461262978 5.3747692034461262978 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3974692647352124908 7.3974692647352124908 y final -8.5427108649033947074 8.5427108649033947074 z final -5.3747692034461262978 5.3747692034461262978 xy final 0.0022044822345505098865 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3974692647352124908 7.3974692647352124908 y final -8.5427108649033947074 8.5427108649033947074 z final -5.3747692034461262978 5.3747692034461262978 xy final 0.0022044822345505098865 xz final 0.00080018726298087736442 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3974692647352124908 7.3974692647352124908 y final -8.5427108649033947074 8.5427108649033947074 z final -5.3747692034461262978 5.3747692034461262978 xy final 0.0022044822345505098865 xz final 0.00080018726298087736442 yz final -0.00010795184258256532086 remap Changing box ... triclinic box = (-7.3974693 -8.5405853 -5.3734319) to (7.3974693 8.5405853 5.3734319) with tilt (0.0022039337 0.00079998816 -0.00010792498) triclinic box = (-7.3974693 -8.5427109 -5.3734319) to (7.3974693 8.5427109 5.3734319) with tilt (0.0022039337 0.00079998816 -0.00010792498) triclinic box = (-7.3974693 -8.5427109 -5.3747692) to (7.3974693 8.5427109 5.3747692) with tilt (0.0022039337 0.00079998816 -0.00010792498) triclinic box = (-7.3974693 -8.5427109 -5.3747692) to (7.3974693 8.5427109 5.3747692) with tilt (0.0022044822 0.00079998816 -0.00010792498) triclinic box = (-7.3974693 -8.5427109 -5.3747692) to (7.3974693 8.5427109 5.3747692) with tilt (0.0022044822 0.00080018726 -0.00010792498) triclinic box = (-7.3974693 -8.5427109 -5.3747692) to (7.3974693 8.5427109 5.3747692) with tilt (0.0022044822 0.00080018726 -0.00010795184) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29144498 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022551655 estimated relative force accuracy = 6.7913639e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.092895398 -3.8308558 -13458.118 -13553.671 -20952.433 -57.315131 -40.180703 -1.8613498 -88.341633 -13282.13 -13376.433 -20678.444 -56.565636 -39.655271 -1.8370094 Loop time of 7.52e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97344 ave 97344 max 97344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97344 Ave neighs/atom = 450.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3993098890857309513 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3993098890857309513 7.3993098890857309513 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3993098890857309513 7.3993098890857309513 y final -8.5448364461088921473 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3993098890857309513 7.3993098890857309513 y final -8.5448364461088921473 8.5448364461088921473 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3993098890857309513 7.3993098890857309513 y final -8.5448364461088921473 8.5448364461088921473 z final -5.3761065433822903259 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3993098890857309513 7.3993098890857309513 y final -8.5448364461088921473 8.5448364461088921473 z final -5.3761065433822903259 5.3761065433822903259 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3993098890857309513 7.3993098890857309513 y final -8.5448364461088921473 8.5448364461088921473 z final -5.3761065433822903259 5.3761065433822903259 xy final 0.0022050307496623657889 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3993098890857309513 7.3993098890857309513 y final -8.5448364461088921473 8.5448364461088921473 z final -5.3761065433822903259 5.3761065433822903259 xy final 0.0022050307496623657889 xz final 0.00080038636406646592944 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3993098890857309513 7.3993098890857309513 y final -8.5448364461088921473 8.5448364461088921473 z final -5.3761065433822903259 5.3761065433822903259 xy final 0.0022050307496623657889 xz final 0.00080038636406646592944 yz final -0.00010797870295643507445 remap Changing box ... triclinic box = (-7.3993099 -8.5427109 -5.3747692) to (7.3993099 8.5427109 5.3747692) with tilt (0.0022044822 0.00080018726 -0.00010795184) triclinic box = (-7.3993099 -8.5448364 -5.3747692) to (7.3993099 8.5448364 5.3747692) with tilt (0.0022044822 0.00080018726 -0.00010795184) triclinic box = (-7.3993099 -8.5448364 -5.3761065) to (7.3993099 8.5448364 5.3761065) with tilt (0.0022044822 0.00080018726 -0.00010795184) triclinic box = (-7.3993099 -8.5448364 -5.3761065) to (7.3993099 8.5448364 5.3761065) with tilt (0.0022050307 0.00080018726 -0.00010795184) triclinic box = (-7.3993099 -8.5448364 -5.3761065) to (7.3993099 8.5448364 5.3761065) with tilt (0.0022050307 0.00080038636 -0.00010795184) triclinic box = (-7.3993099 -8.5448364 -5.3761065) to (7.3993099 8.5448364 5.3761065) with tilt (0.0022050307 0.00080038636 -0.0001079787) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29143253 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022567064 estimated relative force accuracy = 6.7960043e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.097800077 -3.8307589 -14281.523 -14377.12 -21786.235 -57.350915 -40.193033 -1.8541859 -88.339401 -14094.767 -14189.115 -21501.342 -56.600953 -39.66744 -1.8299392 Loop time of 1.042e-06 on 1 procs for 0 steps with 216 atoms 191.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.042e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97200 ave 97200 max 97200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97200 Ave neighs/atom = 450 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(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 113.35816533285647267 found at scale 1 at step number 0 change_box all x final $(v_argminscale*v_xlo_orig) $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.3624974020753546355 $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.3624974020753546355 7.3624974020753546355 y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.3624974020753546355 7.3624974020753546355 y final -8.5023248219988989405 $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.3624974020753546355 7.3624974020753546355 y final -8.5023248219988989405 8.5023248219988989405 z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.3624974020753546355 7.3624974020753546355 y final -8.5023248219988989405 8.5023248219988989405 z final -5.3493597446589955524 $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.3624974020753546355 7.3624974020753546355 y final -8.5023248219988989405 8.5023248219988989405 z final -5.3493597446589955524 5.3493597446589955524 xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.3624974020753546355 7.3624974020753546355 y final -8.5023248219988989405 8.5023248219988989405 z final -5.3493597446589955524 5.3493597446589955524 xy final 0.002194060447425239934 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.3624974020753546355 7.3624974020753546355 y final -8.5023248219988989405 8.5023248219988989405 z final -5.3493597446589955524 5.3493597446589955524 xy final 0.002194060447425239934 xz final 0.00079640434235469256905 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.3624974020753546355 7.3624974020753546355 y final -8.5023248219988989405 8.5023248219988989405 z final -5.3493597446589955524 5.3493597446589955524 xy final 0.002194060447425239934 xz final 0.00079640434235469256905 yz final -0.0001074414954790398806 remap Changing box ... triclinic box = (-7.3624974 -8.5448364 -5.3761065) to (7.3624974 8.5448364 5.3761065) with tilt (0.0022050307 0.00080038636 -0.0001079787) triclinic box = (-7.3624974 -8.5023248 -5.3761065) to (7.3624974 8.5023248 5.3761065) with tilt (0.0022050307 0.00080038636 -0.0001079787) triclinic box = (-7.3624974 -8.5023248 -5.3493597) to (7.3624974 8.5023248 5.3493597) with tilt (0.0022050307 0.00080038636 -0.0001079787) triclinic box = (-7.3624974 -8.5023248 -5.3493597) to (7.3624974 8.5023248 5.3493597) with tilt (0.0021940604 0.00080038636 -0.0001079787) triclinic box = (-7.3624974 -8.5023248 -5.3493597) to (7.3624974 8.5023248 5.3493597) with tilt (0.0021940604 0.00079640434 -0.0001079787) triclinic box = (-7.3624974 -8.5023248 -5.3493597) to (7.3624974 8.5023248 5.3493597) with tilt (0.0021940604 0.00079640434 -0.0001074415) # 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) = 0.29168167 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022260556 estimated relative force accuracy = 6.7037002e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.91 | 15.91 | 15.91 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0 -3.8317683 2346.6919 2251.5148 -4942.7871 -57.213806 -39.925651 -1.8716828 -88.362676 2316.0048 2222.0723 -4878.1516 -56.465636 -39.403554 -1.8472073 345 0 -3.8318454 67.996634 67.06976 -129.40023 -11.766006 0.33261307 -0.068578362 -88.364456 67.10746 66.192706 -127.7081 -11.612145 0.32826358 -0.067681581 Loop time of 0.218358 on 1 procs for 28 steps with 216 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 = -88.3626763179022 -88.3644557657438 -88.3644557657438 Force two-norm initial, final = 228.15106 6.2180077 Force max component initial, final = 190.58561 5.0044774 Final line search alpha, max atom move = 3.9027551e-08 1.953125e-07 Iterations, force evaluations = 28 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.096745 | 0.096745 | 0.096745 | 0.0 | 44.31 Bond | 0.0038317 | 0.0038317 | 0.0038317 | 0.0 | 1.75 Kspace | 0.040224 | 0.040224 | 0.040224 | 0.0 | 18.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00096147 | 0.00096147 | 0.00096147 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8828e-05 | 4.8828e-05 | 4.8828e-05 | 0.0 | 0.02 Other | | 0.07655 | | | 35.06 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98496 ave 98496 max 98496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98496 Ave neighs/atom = 456 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 unfix 2 min_style fire min_modify integrator verlet tmax 2.0 tmin 0.0 minimize 0.0 $(v_ftol*v__u_force) 10000 700000 minimize 0.0 0.2306054801206949556 10000 700000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2916904 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022244538 estimated relative force accuracy = 6.6988765e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 345 0.053260318 -3.8318454 67.848749 66.918004 -129.45034 -11.767861 0.33367531 -0.069689577 -88.364456 66.961509 66.042936 -127.75755 -11.613976 0.32931192 -0.068778265 397 0.00090880862 -3.8318641 486.3478 441.59423 -1508.7388 -35.054979 -20.298535 2.4013793 -88.364885 479.98796 435.81962 -1489.0094 -34.596575 -20.033096 2.3699772 Loop time of 0.159207 on 1 procs for 52 steps with 216 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 = -88.3644557841171 -88.3648848041491 -88.3648854284619 Force two-norm initial, final = 16.518755 0.2080936 Force max component initial, final = 1.2282121 0.020957625 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 52 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1085 | 0.1085 | 0.1085 | 0.0 | 68.15 Bond | 0.0038901 | 0.0038901 | 0.0038901 | 0.0 | 2.44 Kspace | 0.045364 | 0.045364 | 0.045364 | 0.0 | 28.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010955 | 0.0010955 | 0.0010955 | 0.0 | 0.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000357 | | | 0.22 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98496 ave 98496 max 98496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98496 Ave neighs/atom = 456 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "(${fmax_eVperA}<${ftol}) && ($(abs(v_pxx_bar))<${stol}) && ($(abs(v_pyy_bar))<${stol}) && ($(abs(v_pzz_bar))<${stol}) && ($(abs(v_pxy_bar))<${stol}) && ($(abs(v_pxz_bar))<${stol}) && ($(abs(v_pyz_bar))<${stol})" then "jump SELF break" next num jump SELF minloop print "===========================" =========================== print "Minimization iteration: ${num} " Minimization iteration: 5 print "===========================" =========================== # Perform an isotropic energy scan variable xlo_orig string $(xlo) variable xlo_orig string -7.3723850570247710934 variable xhi_orig string $(xhi) variable xhi_orig string 7.3723850570247710934 variable ylo_orig string $(ylo) variable ylo_orig string -8.513368427748917 variable yhi_orig string $(yhi) variable yhi_orig string 8.513368427748917 variable zlo_orig string $(zlo) variable zlo_orig string -5.3349164733484144563 variable zhi_orig string $(zhi) variable zhi_orig string 5.3349164733484144563 variable xy_orig string $(xy) variable xy_orig string 0.0015195724151706680935 variable xz_orig string $(xz) variable xz_orig string 0.00049367004001686610407 variable yz_orig string $(yz) variable yz_orig string -0.00015344321698600898226 variable minpress string 1e99 variable currscale equal 1+v_scalestep*(v_stepnum) variable stepnum loop -20 20 variable scalestep string 2.5e-4 label startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3355231317396469848 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3355231317396469848 7.3355231317396469848 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3355231317396469848 7.3355231317396469848 y final -8.4708015856101717134 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3355231317396469848 7.3355231317396469848 y final -8.4708015856101717134 8.4708015856101717134 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3355231317396469848 7.3355231317396469848 y final -8.4708015856101717134 8.4708015856101717134 z final -5.3082418909816722064 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3355231317396469848 7.3355231317396469848 y final -8.4708015856101717134 8.4708015856101717134 z final -5.3082418909816722064 5.3082418909816722064 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3355231317396469848 7.3355231317396469848 y final -8.4708015856101717134 8.4708015856101717134 z final -5.3082418909816722064 5.3082418909816722064 xy final 0.0015119745530948146533 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3355231317396469848 7.3355231317396469848 y final -8.4708015856101717134 8.4708015856101717134 z final -5.3082418909816722064 5.3082418909816722064 xy final 0.0015119745530948146533 xz final 0.00049120168981678174157 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3355231317396469848 7.3355231317396469848 y final -8.4708015856101717134 8.4708015856101717134 z final -5.3082418909816722064 5.3082418909816722064 xy final 0.0015119745530948146533 xz final 0.00049120168981678174157 yz final -0.00015267600090107893464 remap Changing box ... triclinic box = (-7.3355231 -8.5133684 -5.3349165) to (7.3355231 8.5133684 5.3349165) with tilt (0.0015195724 0.00049367004 -0.00015344322) triclinic box = (-7.3355231 -8.4708016 -5.3349165) to (7.3355231 8.4708016 5.3349165) with tilt (0.0015195724 0.00049367004 -0.00015344322) triclinic box = (-7.3355231 -8.4708016 -5.3082419) to (7.3355231 8.4708016 5.3082419) with tilt (0.0015195724 0.00049367004 -0.00015344322) triclinic box = (-7.3355231 -8.4708016 -5.3082419) to (7.3355231 8.4708016 5.3082419) with tilt (0.0015119746 0.00049367004 -0.00015344322) triclinic box = (-7.3355231 -8.4708016 -5.3082419) to (7.3355231 8.4708016 5.3082419) with tilt (0.0015119746 0.00049120169 -0.00015344322) triclinic box = (-7.3355231 -8.4708016 -5.3082419) to (7.3355231 8.4708016 5.3082419) with tilt (0.0015119746 0.00049120169 -0.000152676) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29193991 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00021941771 estimated relative force accuracy = 6.6076991e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 397 0.098061326 -3.8309349 17483.462 17438.823 15670.44 -35.009165 -20.116158 2.3459528 -88.343457 17254.835 17210.78 15465.522 -34.55136 -19.853104 2.3152754 Loop time of 7.82e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102720 ave 102720 max 102720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102720 Ave neighs/atom = 475.55556 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 16643.71259427662153 variable argminscale string $(v_currscale) variable argminscale string 0.99499999999999999556 variable argminstep string $(v_stepnum) variable argminstep string -20 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3373662280039031458 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3373662280039031458 7.3373662280039031458 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3373662280039031458 7.3373662280039031458 y final -8.4729299277171090665 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3373662280039031458 7.3373662280039031458 y final -8.4729299277171090665 8.4729299277171090665 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3373662280039031458 7.3373662280039031458 y final -8.4729299277171090665 8.4729299277171090665 z final -5.3095756201000092744 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3373662280039031458 7.3373662280039031458 y final -8.4729299277171090665 8.4729299277171090665 z final -5.3095756201000092744 5.3095756201000092744 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3373662280039031458 7.3373662280039031458 y final -8.4729299277171090665 8.4729299277171090665 z final -5.3095756201000092744 5.3095756201000092744 xy final 0.0015123544461986074012 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3373662280039031458 7.3373662280039031458 y final -8.4729299277171090665 8.4729299277171090665 z final -5.3095756201000092744 5.3095756201000092744 xy final 0.0015123544461986074012 xz final 0.00049132510732678594343 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3373662280039031458 7.3373662280039031458 y final -8.4729299277171090665 8.4729299277171090665 z final -5.3095756201000092744 5.3095756201000092744 xy final 0.0015123544461986074012 xz final 0.00049132510732678594343 yz final -0.00015271436170532544244 remap Changing box ... triclinic box = (-7.3373662 -8.4708016 -5.3082419) to (7.3373662 8.4708016 5.3082419) with tilt (0.0015119746 0.00049120169 -0.000152676) triclinic box = (-7.3373662 -8.4729299 -5.3082419) to (7.3373662 8.4729299 5.3082419) with tilt (0.0015119746 0.00049120169 -0.000152676) triclinic box = (-7.3373662 -8.4729299 -5.3095756) to (7.3373662 8.4729299 5.3095756) with tilt (0.0015119746 0.00049120169 -0.000152676) triclinic box = (-7.3373662 -8.4729299 -5.3095756) to (7.3373662 8.4729299 5.3095756) with tilt (0.0015123544 0.00049120169 -0.000152676) triclinic box = (-7.3373662 -8.4729299 -5.3095756) to (7.3373662 8.4729299 5.3095756) with tilt (0.0015123544 0.00049132511 -0.000152676) triclinic box = (-7.3373662 -8.4729299 -5.3095756) to (7.3373662 8.4729299 5.3095756) with tilt (0.0015123544 0.00049132511 -0.00015271436) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29192743 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00021956825 estimated relative force accuracy = 6.6122328e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 397 0.093169389 -3.8310294 16624.709 16580.056 14802.241 -35.026311 -20.135371 2.3531874 -88.345637 16407.312 16363.243 14608.676 -34.568281 -19.872067 2.3224154 Loop time of 6.21e-07 on 1 procs for 0 steps with 216 atoms 161.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102672 ave 102672 max 102672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102672 Ave neighs/atom = 475.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 15793.077091147732062 variable argminscale string $(v_currscale) variable argminscale string 0.99524999999999996803 variable argminstep string $(v_stepnum) variable argminstep string -19 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.339209324268160195 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.339209324268160195 7.339209324268160195 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.339209324268160195 7.339209324268160195 y final -8.475058269824048196 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.339209324268160195 7.339209324268160195 y final -8.475058269824048196 8.475058269824048196 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.339209324268160195 7.339209324268160195 y final -8.475058269824048196 8.475058269824048196 z final -5.3109093492183472307 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.339209324268160195 7.339209324268160195 y final -8.475058269824048196 8.475058269824048196 z final -5.3109093492183472307 5.3109093492183472307 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.339209324268160195 7.339209324268160195 y final -8.475058269824048196 8.475058269824048196 z final -5.3109093492183472307 5.3109093492183472307 xy final 0.0015127343393024001491 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.339209324268160195 7.339209324268160195 y final -8.475058269824048196 8.475058269824048196 z final -5.3109093492183472307 5.3109093492183472307 xy final 0.0015127343393024001491 xz final 0.00049144852483679025371 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.339209324268160195 7.339209324268160195 y final -8.475058269824048196 8.475058269824048196 z final -5.3109093492183472307 5.3109093492183472307 xy final 0.0015127343393024001491 xz final 0.00049144852483679025371 yz final -0.00015275272250957195024 remap Changing box ... triclinic box = (-7.3392093 -8.4729299 -5.3095756) to (7.3392093 8.4729299 5.3095756) with tilt (0.0015123544 0.00049132511 -0.00015271436) triclinic box = (-7.3392093 -8.4750583 -5.3095756) to (7.3392093 8.4750583 5.3095756) with tilt (0.0015123544 0.00049132511 -0.00015271436) triclinic box = (-7.3392093 -8.4750583 -5.3109093) to (7.3392093 8.4750583 5.3109093) with tilt (0.0015123544 0.00049132511 -0.00015271436) triclinic box = (-7.3392093 -8.4750583 -5.3109093) to (7.3392093 8.4750583 5.3109093) with tilt (0.0015127343 0.00049132511 -0.00015271436) triclinic box = (-7.3392093 -8.4750583 -5.3109093) to (7.3392093 8.4750583 5.3109093) with tilt (0.0015127343 0.00049144852 -0.00015271436) triclinic box = (-7.3392093 -8.4750583 -5.3109093) to (7.3392093 8.4750583 5.3109093) with tilt (0.0015127343 0.00049144852 -0.00015275272) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29191494 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00021971889 estimated relative force accuracy = 6.6167691e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 397 0.088277534 -3.8311146 15767.715 15723.072 13937.892 -35.010259 -20.147468 2.3559912 -88.347602 15561.524 15517.465 13755.63 -34.55244 -19.884005 2.3251825 Loop time of 6.41e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102576 ave 102576 max 102576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102576 Ave neighs/atom = 474.88889 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 14944.873225366765837 variable argminscale string $(v_currscale) variable argminscale string 0.99550000000000005151 variable argminstep string $(v_stepnum) variable argminstep string -18 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.341052420532416356 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.341052420532416356 7.341052420532416356 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.341052420532416356 7.341052420532416356 y final -8.4771866119309837728 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.341052420532416356 7.341052420532416356 y final -8.4771866119309837728 8.4771866119309837728 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.341052420532416356 7.341052420532416356 y final -8.4771866119309837728 8.4771866119309837728 z final -5.3122430783366834106 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.341052420532416356 7.341052420532416356 y final -8.4771866119309837728 8.4771866119309837728 z final -5.3122430783366834106 5.3122430783366834106 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.341052420532416356 7.341052420532416356 y final -8.4771866119309837728 8.4771866119309837728 z final -5.3122430783366834106 5.3122430783366834106 xy final 0.001513114232406192897 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.341052420532416356 7.341052420532416356 y final -8.4771866119309837728 8.4771866119309837728 z final -5.3122430783366834106 5.3122430783366834106 xy final 0.001513114232406192897 xz final 0.00049157194234679445558 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.341052420532416356 7.341052420532416356 y final -8.4771866119309837728 8.4771866119309837728 z final -5.3122430783366834106 5.3122430783366834106 xy final 0.001513114232406192897 xz final 0.00049157194234679445558 yz final -0.00015279108331381845804 remap Changing box ... triclinic box = (-7.3410524 -8.4750583 -5.3109093) to (7.3410524 8.4750583 5.3109093) with tilt (0.0015127343 0.00049144852 -0.00015275272) triclinic box = (-7.3410524 -8.4771866 -5.3109093) to (7.3410524 8.4771866 5.3109093) with tilt (0.0015127343 0.00049144852 -0.00015275272) triclinic box = (-7.3410524 -8.4771866 -5.3122431) to (7.3410524 8.4771866 5.3122431) with tilt (0.0015127343 0.00049144852 -0.00015275272) triclinic box = (-7.3410524 -8.4771866 -5.3122431) to (7.3410524 8.4771866 5.3122431) with tilt (0.0015131142 0.00049144852 -0.00015275272) triclinic box = (-7.3410524 -8.4771866 -5.3122431) to (7.3410524 8.4771866 5.3122431) with tilt (0.0015131142 0.00049157194 -0.00015275272) triclinic box = (-7.3410524 -8.4771866 -5.3122431) to (7.3410524 8.4771866 5.3122431) with tilt (0.0015131142 0.00049157194 -0.00015279108) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29190246 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00021986961 estimated relative force accuracy = 6.6213081e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 397 0.083384858 -3.8311973 14911.079 14866.421 13071.656 -35.021061 -20.14162 2.3530937 -88.34951 14716.09 14672.016 12900.721 -34.5631 -19.878233 2.3223229 Loop time of 7.71e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102528 ave 102528 max 102528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102528 Ave neighs/atom = 474.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 14096.27592651827581 variable argminscale string $(v_currscale) variable argminscale string 0.99575000000000002398 variable argminstep string $(v_stepnum) variable argminstep string -17 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3428955167966716289 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3428955167966716289 7.3428955167966716289 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3428955167966716289 7.3428955167966716289 y final -8.479314954037921126 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3428955167966716289 7.3428955167966716289 y final -8.479314954037921126 8.479314954037921126 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3428955167966716289 7.3428955167966716289 y final -8.479314954037921126 8.479314954037921126 z final -5.3135768074550204787 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3428955167966716289 7.3428955167966716289 y final -8.479314954037921126 8.479314954037921126 z final -5.3135768074550204787 5.3135768074550204787 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3428955167966716289 7.3428955167966716289 y final -8.479314954037921126 8.479314954037921126 z final -5.3135768074550204787 5.3135768074550204787 xy final 0.0015134941255099854281 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3428955167966716289 7.3428955167966716289 y final -8.479314954037921126 8.479314954037921126 z final -5.3135768074550204787 5.3135768074550204787 xy final 0.0015134941255099854281 xz final 0.00049169535985679865744 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3428955167966716289 7.3428955167966716289 y final -8.479314954037921126 8.479314954037921126 z final -5.3135768074550204787 5.3135768074550204787 xy final 0.0015134941255099854281 xz final 0.00049169535985679865744 yz final -0.00015282944411806493874 remap Changing box ... triclinic box = (-7.3428955 -8.4771866 -5.3122431) to (7.3428955 8.4771866 5.3122431) with tilt (0.0015131142 0.00049157194 -0.00015279108) triclinic box = (-7.3428955 -8.479315 -5.3122431) to (7.3428955 8.479315 5.3122431) with tilt (0.0015131142 0.00049157194 -0.00015279108) triclinic box = (-7.3428955 -8.479315 -5.3135768) to (7.3428955 8.479315 5.3135768) with tilt (0.0015131142 0.00049157194 -0.00015279108) triclinic box = (-7.3428955 -8.479315 -5.3135768) to (7.3428955 8.479315 5.3135768) with tilt (0.0015134941 0.00049157194 -0.00015279108) triclinic box = (-7.3428955 -8.479315 -5.3135768) to (7.3428955 8.479315 5.3135768) with tilt (0.0015134941 0.00049169536 -0.00015279108) triclinic box = (-7.3428955 -8.479315 -5.3135768) to (7.3428955 8.479315 5.3135768) with tilt (0.0015134941 0.00049169536 -0.00015282944) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29188998 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022002043 estimated relative force accuracy = 6.6258498e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 397 0.078491955 -3.8312766 14055.013 14010.34 12206.449 -35.031247 -20.149542 2.3566157 -88.351339 13871.22 13827.131 12046.829 -34.573153 -19.886052 2.3257989 Loop time of 7.12e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101736 ave 101736 max 101736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101736 Ave neighs/atom = 471 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 13248.393095229743267 variable argminscale string $(v_currscale) variable argminscale string 0.99599999999999999645 variable argminstep string $(v_stepnum) variable argminstep string -16 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3447386130609277899 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3447386130609277899 7.3447386130609277899 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3447386130609277899 7.3447386130609277899 y final -8.4814432961448584791 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3447386130609277899 7.3447386130609277899 y final -8.4814432961448584791 8.4814432961448584791 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3447386130609277899 7.3447386130609277899 y final -8.4814432961448584791 8.4814432961448584791 z final -5.3149105365733575468 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3447386130609277899 7.3447386130609277899 y final -8.4814432961448584791 8.4814432961448584791 z final -5.3149105365733575468 5.3149105365733575468 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3447386130609277899 7.3447386130609277899 y final -8.4814432961448584791 8.4814432961448584791 z final -5.3149105365733575468 5.3149105365733575468 xy final 0.0015138740186137779591 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3447386130609277899 7.3447386130609277899 y final -8.4814432961448584791 8.4814432961448584791 z final -5.3149105365733575468 5.3149105365733575468 xy final 0.0015138740186137779591 xz final 0.0004918187773668028593 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3447386130609277899 7.3447386130609277899 y final -8.4814432961448584791 8.4814432961448584791 z final -5.3149105365733575468 5.3149105365733575468 xy final 0.0015138740186137779591 xz final 0.0004918187773668028593 yz final -0.00015286780492231144654 remap Changing box ... triclinic box = (-7.3447386 -8.479315 -5.3135768) to (7.3447386 8.479315 5.3135768) with tilt (0.0015134941 0.00049169536 -0.00015282944) triclinic box = (-7.3447386 -8.4814433 -5.3135768) to (7.3447386 8.4814433 5.3135768) with tilt (0.0015134941 0.00049169536 -0.00015282944) triclinic box = (-7.3447386 -8.4814433 -5.3149105) to (7.3447386 8.4814433 5.3149105) with tilt (0.0015134941 0.00049169536 -0.00015282944) triclinic box = (-7.3447386 -8.4814433 -5.3149105) to (7.3447386 8.4814433 5.3149105) with tilt (0.001513874 0.00049169536 -0.00015282944) triclinic box = (-7.3447386 -8.4814433 -5.3149105) to (7.3447386 8.4814433 5.3149105) with tilt (0.001513874 0.00049181878 -0.00015282944) triclinic box = (-7.3447386 -8.4814433 -5.3149105) to (7.3447386 8.4814433 5.3149105) with tilt (0.001513874 0.00049181878 -0.0001528678) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2918775 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022017133 estimated relative force accuracy = 6.6303941e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 397 0.073598567 -3.8313527 13199.85 13155.188 11341.837 -35.023928 -20.171242 2.3636218 -88.353093 13027.239 12983.161 11193.522 -34.56593 -19.907468 2.3327134 Loop time of 6.51e-07 on 1 procs for 0 steps with 216 atoms 307.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99648 ave 99648 max 99648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99648 Ave neighs/atom = 461.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 12401.307392194123167 variable argminscale string $(v_currscale) variable argminscale string 0.99624999999999996891 variable argminstep string $(v_stepnum) variable argminstep string -15 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3465817093251848391 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3465817093251848391 7.3465817093251848391 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3465817093251848391 7.3465817093251848391 y final -8.4835716382517958323 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3465817093251848391 7.3465817093251848391 y final -8.4835716382517958323 8.4835716382517958323 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3465817093251848391 7.3465817093251848391 y final -8.4835716382517958323 8.4835716382517958323 z final -5.3162442656916955031 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3465817093251848391 7.3465817093251848391 y final -8.4835716382517958323 8.4835716382517958323 z final -5.3162442656916955031 5.3162442656916955031 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3465817093251848391 7.3465817093251848391 y final -8.4835716382517958323 8.4835716382517958323 z final -5.3162442656916955031 5.3162442656916955031 xy final 0.0015142539117175709239 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3465817093251848391 7.3465817093251848391 y final -8.4835716382517958323 8.4835716382517958323 z final -5.3162442656916955031 5.3162442656916955031 xy final 0.0015142539117175709239 xz final 0.00049194219487680706116 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3465817093251848391 7.3465817093251848391 y final -8.4835716382517958323 8.4835716382517958323 z final -5.3162442656916955031 5.3162442656916955031 xy final 0.0015142539117175709239 xz final 0.00049194219487680706116 yz final -0.00015290616572655795435 remap Changing box ... triclinic box = (-7.3465817 -8.4814433 -5.3149105) to (7.3465817 8.4814433 5.3149105) with tilt (0.001513874 0.00049181878 -0.0001528678) triclinic box = (-7.3465817 -8.4835716 -5.3149105) to (7.3465817 8.4835716 5.3149105) with tilt (0.001513874 0.00049181878 -0.0001528678) triclinic box = (-7.3465817 -8.4835716 -5.3162443) to (7.3465817 8.4835716 5.3162443) with tilt (0.001513874 0.00049181878 -0.0001528678) triclinic box = (-7.3465817 -8.4835716 -5.3162443) to (7.3465817 8.4835716 5.3162443) with tilt (0.0015142539 0.00049181878 -0.0001528678) triclinic box = (-7.3465817 -8.4835716 -5.3162443) to (7.3465817 8.4835716 5.3162443) with tilt (0.0015142539 0.00049194219 -0.0001528678) triclinic box = (-7.3465817 -8.4835716 -5.3162443) to (7.3465817 8.4835716 5.3162443) with tilt (0.0015142539 0.00049194219 -0.00015290617) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29186502 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022032231 estimated relative force accuracy = 6.634941e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 397 0.068703613 -3.8314182 12346.832 12302.71 10479.232 -34.948404 -19.852782 2.3213892 -88.354604 12185.376 12141.831 10342.198 -34.491393 -19.593173 2.291033 Loop time of 6.21e-07 on 1 procs for 0 steps with 216 atoms 161.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99648 ave 99648 max 99648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99648 Ave neighs/atom = 461.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11556.468333299077131 variable argminscale string $(v_currscale) variable argminscale string 0.9965000000000000524 variable argminstep string $(v_stepnum) variable argminstep string -14 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3484248055894410001 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3484248055894410001 7.3484248055894410001 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3484248055894410001 7.3484248055894410001 y final -8.4856999803587331854 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3484248055894410001 7.3484248055894410001 y final -8.4856999803587331854 8.4856999803587331854 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3484248055894410001 7.3484248055894410001 y final -8.4856999803587331854 8.4856999803587331854 z final -5.3175779948100325711 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3484248055894410001 7.3484248055894410001 y final -8.4856999803587331854 8.4856999803587331854 z final -5.3175779948100325711 5.3175779948100325711 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3484248055894410001 7.3484248055894410001 y final -8.4856999803587331854 8.4856999803587331854 z final -5.3175779948100325711 5.3175779948100325711 xy final 0.0015146338048213634549 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3484248055894410001 7.3484248055894410001 y final -8.4856999803587331854 8.4856999803587331854 z final -5.3175779948100325711 5.3175779948100325711 xy final 0.0015146338048213634549 xz final 0.00049206561238681126302 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3484248055894410001 7.3484248055894410001 y final -8.4856999803587331854 8.4856999803587331854 z final -5.3175779948100325711 5.3175779948100325711 xy final 0.0015146338048213634549 xz final 0.00049206561238681126302 yz final -0.00015294452653080446215 remap Changing box ... triclinic box = (-7.3484248 -8.4835716 -5.3162443) to (7.3484248 8.4835716 5.3162443) with tilt (0.0015142539 0.00049194219 -0.00015290617) triclinic box = (-7.3484248 -8.4857 -5.3162443) to (7.3484248 8.4857 5.3162443) with tilt (0.0015142539 0.00049194219 -0.00015290617) triclinic box = (-7.3484248 -8.4857 -5.317578) to (7.3484248 8.4857 5.317578) with tilt (0.0015142539 0.00049194219 -0.00015290617) triclinic box = (-7.3484248 -8.4857 -5.317578) to (7.3484248 8.4857 5.317578) with tilt (0.0015146338 0.00049194219 -0.00015290617) triclinic box = (-7.3484248 -8.4857 -5.317578) to (7.3484248 8.4857 5.317578) with tilt (0.0015146338 0.00049206561 -0.00015290617) triclinic box = (-7.3484248 -8.4857 -5.317578) to (7.3484248 8.4857 5.317578) with tilt (0.0015146338 0.00049206561 -0.00015294453) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29185254 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022047339 estimated relative force accuracy = 6.6394906e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 397 0.063809364 -3.8314825 11493.995 11449.326 9616.8283 -35.018905 -20.175513 2.3630761 -88.356086 11343.691 11299.606 9491.0716 -34.560972 -19.911683 2.3321748 Loop time of 7.31e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99648 ave 99648 max 99648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99648 Ave neighs/atom = 461.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10711.456182463185542 variable argminscale string $(v_currscale) variable argminscale string 0.99675000000000002487 variable argminstep string $(v_stepnum) variable argminstep string -13 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3502679018536971611 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3502679018536971611 7.3502679018536971611 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3502679018536971611 7.3502679018536971611 y final -8.4878283224656705386 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3502679018536971611 7.3502679018536971611 y final -8.4878283224656705386 8.4878283224656705386 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3502679018536971611 7.3502679018536971611 y final -8.4878283224656705386 8.4878283224656705386 z final -5.3189117239283696392 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3502679018536971611 7.3502679018536971611 y final -8.4878283224656705386 8.4878283224656705386 z final -5.3189117239283696392 5.3189117239283696392 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3502679018536971611 7.3502679018536971611 y final -8.4878283224656705386 8.4878283224656705386 z final -5.3189117239283696392 5.3189117239283696392 xy final 0.001515013697925155986 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3502679018536971611 7.3502679018536971611 y final -8.4878283224656705386 8.4878283224656705386 z final -5.3189117239283696392 5.3189117239283696392 xy final 0.001515013697925155986 xz final 0.00049218902989681546489 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3502679018536971611 7.3502679018536971611 y final -8.4878283224656705386 8.4878283224656705386 z final -5.3189117239283696392 5.3189117239283696392 xy final 0.001515013697925155986 xz final 0.00049218902989681546489 yz final -0.00015298288733505094284 remap Changing box ... triclinic box = (-7.3502679 -8.4857 -5.317578) to (7.3502679 8.4857 5.317578) with tilt (0.0015146338 0.00049206561 -0.00015294453) triclinic box = (-7.3502679 -8.4878283 -5.317578) to (7.3502679 8.4878283 5.317578) with tilt (0.0015146338 0.00049206561 -0.00015294453) triclinic box = (-7.3502679 -8.4878283 -5.3189117) to (7.3502679 8.4878283 5.3189117) with tilt (0.0015146338 0.00049206561 -0.00015294453) triclinic box = (-7.3502679 -8.4878283 -5.3189117) to (7.3502679 8.4878283 5.3189117) with tilt (0.0015150137 0.00049206561 -0.00015294453) triclinic box = (-7.3502679 -8.4878283 -5.3189117) to (7.3502679 8.4878283 5.3189117) with tilt (0.0015150137 0.00049218903 -0.00015294453) triclinic box = (-7.3502679 -8.4878283 -5.3189117) to (7.3502679 8.4878283 5.3189117) with tilt (0.0015150137 0.00049218903 -0.00015298289) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29184006 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022062455 estimated relative force accuracy = 6.6440429e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 397 0.058914733 -3.8315427 10641.646 10596.961 8755.1377 -35.034783 -20.206167 2.3773526 -88.357475 10502.488 10458.387 8640.6491 -34.576642 -19.941937 2.3462646 Loop time of 7.02e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99648 ave 99648 max 99648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99648 Ave neighs/atom = 461.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9867.1750008305298252 variable argminscale string $(v_currscale) variable argminscale string 0.99699999999999999734 variable argminstep string $(v_stepnum) variable argminstep string -12 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.352110998117952434 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.352110998117952434 7.352110998117952434 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.352110998117952434 7.352110998117952434 y final -8.4899566645726078917 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.352110998117952434 7.352110998117952434 y final -8.4899566645726078917 8.4899566645726078917 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.352110998117952434 7.352110998117952434 y final -8.4899566645726078917 8.4899566645726078917 z final -5.3202454530467058191 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.352110998117952434 7.352110998117952434 y final -8.4899566645726078917 8.4899566645726078917 z final -5.3202454530467058191 5.3202454530467058191 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.352110998117952434 7.352110998117952434 y final -8.4899566645726078917 8.4899566645726078917 z final -5.3202454530467058191 5.3202454530467058191 xy final 0.0015153935910289487339 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.352110998117952434 7.352110998117952434 y final -8.4899566645726078917 8.4899566645726078917 z final -5.3202454530467058191 5.3202454530467058191 xy final 0.0015153935910289487339 xz final 0.00049231244740681966675 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.352110998117952434 7.352110998117952434 y final -8.4899566645726078917 8.4899566645726078917 z final -5.3202454530467058191 5.3202454530467058191 xy final 0.0015153935910289487339 xz final 0.00049231244740681966675 yz final -0.00015302124813929745065 remap Changing box ... triclinic box = (-7.352111 -8.4878283 -5.3189117) to (7.352111 8.4878283 5.3189117) with tilt (0.0015150137 0.00049218903 -0.00015298289) triclinic box = (-7.352111 -8.4899567 -5.3189117) to (7.352111 8.4899567 5.3189117) with tilt (0.0015150137 0.00049218903 -0.00015298289) triclinic box = (-7.352111 -8.4899567 -5.3202455) to (7.352111 8.4899567 5.3202455) with tilt (0.0015150137 0.00049218903 -0.00015298289) triclinic box = (-7.352111 -8.4899567 -5.3202455) to (7.352111 8.4899567 5.3202455) with tilt (0.0015153936 0.00049218903 -0.00015298289) triclinic box = (-7.352111 -8.4899567 -5.3202455) to (7.352111 8.4899567 5.3202455) with tilt (0.0015153936 0.00049231245 -0.00015298289) triclinic box = (-7.352111 -8.4899567 -5.3202455) to (7.352111 8.4899567 5.3202455) with tilt (0.0015153936 0.00049231245 -0.00015302125) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29182758 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0002207758 estimated relative force accuracy = 6.6485978e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 397 0.054018107 -3.8315918 9790.8276 9746.139 7898.4489 -35.032743 -20.199278 2.3735938 -88.358607 9662.7956 9618.6913 7795.163 -34.574629 -19.935137 2.3425549 Loop time of 5.92e-07 on 1 procs for 0 steps with 216 atoms 168.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.92e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99648 ave 99648 max 99648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99648 Ave neighs/atom = 461.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9025.549979926130618 variable argminscale string $(v_currscale) variable argminscale string 0.9972499999999999698 variable argminstep string $(v_stepnum) variable argminstep string -11 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3539540943822094832 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3539540943822094832 7.3539540943822094832 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3539540943822094832 7.3539540943822094832 y final -8.4920850066795452449 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3539540943822094832 7.3539540943822094832 y final -8.4920850066795452449 8.4920850066795452449 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3539540943822094832 7.3539540943822094832 y final -8.4920850066795452449 8.4920850066795452449 z final -5.3215791821650437754 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3539540943822094832 7.3539540943822094832 y final -8.4920850066795452449 8.4920850066795452449 z final -5.3215791821650437754 5.3215791821650437754 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3539540943822094832 7.3539540943822094832 y final -8.4920850066795452449 8.4920850066795452449 z final -5.3215791821650437754 5.3215791821650437754 xy final 0.0015157734841327414818 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3539540943822094832 7.3539540943822094832 y final -8.4920850066795452449 8.4920850066795452449 z final -5.3215791821650437754 5.3215791821650437754 xy final 0.0015157734841327414818 xz final 0.00049243586491682397703 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3539540943822094832 7.3539540943822094832 y final -8.4920850066795452449 8.4920850066795452449 z final -5.3215791821650437754 5.3215791821650437754 xy final 0.0015157734841327414818 xz final 0.00049243586491682397703 yz final -0.00015305960894354395845 remap Changing box ... triclinic box = (-7.3539541 -8.4899567 -5.3202455) to (7.3539541 8.4899567 5.3202455) with tilt (0.0015153936 0.00049231245 -0.00015302125) triclinic box = (-7.3539541 -8.492085 -5.3202455) to (7.3539541 8.492085 5.3202455) with tilt (0.0015153936 0.00049231245 -0.00015302125) triclinic box = (-7.3539541 -8.492085 -5.3215792) to (7.3539541 8.492085 5.3215792) with tilt (0.0015153936 0.00049231245 -0.00015302125) triclinic box = (-7.3539541 -8.492085 -5.3215792) to (7.3539541 8.492085 5.3215792) with tilt (0.0015157735 0.00049231245 -0.00015302125) triclinic box = (-7.3539541 -8.492085 -5.3215792) to (7.3539541 8.492085 5.3215792) with tilt (0.0015157735 0.00049243586 -0.00015302125) triclinic box = (-7.3539541 -8.492085 -5.3215792) to (7.3539541 8.492085 5.3215792) with tilt (0.0015157735 0.00049243586 -0.00015305961) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29181511 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022092714 estimated relative force accuracy = 6.6531553e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 397 0.04912286 -3.8316416 8940.2319 8895.532 7038.5605 -35.035064 -20.203442 2.3712944 -88.359756 8823.3229 8779.2075 6946.5192 -34.57692 -19.939247 2.3402856 Loop time of 6.01e-07 on 1 procs for 0 steps with 216 atoms 166.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.01e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99648 ave 99648 max 99648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99648 Ave neighs/atom = 461.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8183.0165198093609433 variable argminscale string $(v_currscale) variable argminscale string 0.99750000000000005329 variable argminstep string $(v_stepnum) variable argminstep string -10 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3557971906464656442 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3557971906464656442 7.3557971906464656442 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3557971906464656442 7.3557971906464656442 y final -8.494213348786482598 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3557971906464656442 7.3557971906464656442 y final -8.494213348786482598 8.494213348786482598 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3557971906464656442 7.3557971906464656442 y final -8.494213348786482598 8.494213348786482598 z final -5.3229129112833808435 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3557971906464656442 7.3557971906464656442 y final -8.494213348786482598 8.494213348786482598 z final -5.3229129112833808435 5.3229129112833808435 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3557971906464656442 7.3557971906464656442 y final -8.494213348786482598 8.494213348786482598 z final -5.3229129112833808435 5.3229129112833808435 xy final 0.0015161533772365342297 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3557971906464656442 7.3557971906464656442 y final -8.494213348786482598 8.494213348786482598 z final -5.3229129112833808435 5.3229129112833808435 xy final 0.0015161533772365342297 xz final 0.00049255928242682817889 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3557971906464656442 7.3557971906464656442 y final -8.494213348786482598 8.494213348786482598 z final -5.3229129112833808435 5.3229129112833808435 xy final 0.0015161533772365342297 xz final 0.00049255928242682817889 yz final -0.00015309796974779046625 remap Changing box ... triclinic box = (-7.3557972 -8.492085 -5.3215792) to (7.3557972 8.492085 5.3215792) with tilt (0.0015157735 0.00049243586 -0.00015305961) triclinic box = (-7.3557972 -8.4942133 -5.3215792) to (7.3557972 8.4942133 5.3215792) with tilt (0.0015157735 0.00049243586 -0.00015305961) triclinic box = (-7.3557972 -8.4942133 -5.3229129) to (7.3557972 8.4942133 5.3229129) with tilt (0.0015157735 0.00049243586 -0.00015305961) triclinic box = (-7.3557972 -8.4942133 -5.3229129) to (7.3557972 8.4942133 5.3229129) with tilt (0.0015161534 0.00049243586 -0.00015305961) triclinic box = (-7.3557972 -8.4942133 -5.3229129) to (7.3557972 8.4942133 5.3229129) with tilt (0.0015161534 0.00049255928 -0.00015305961) triclinic box = (-7.3557972 -8.4942133 -5.3229129) to (7.3557972 8.4942133 5.3229129) with tilt (0.0015161534 0.00049255928 -0.00015309797) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29180263 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022107857 estimated relative force accuracy = 6.6577155e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 397 0.044227253 -3.8316873 8090.4914 8045.783 6179.6657 -35.040205 -20.217717 2.3782897 -88.360809 7984.6942 7940.5704 6098.8559 -34.581993 -19.953336 2.3471895 Loop time of 6.91e-07 on 1 procs for 0 steps with 216 atoms 144.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99600 ave 99600 max 99600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99600 Ave neighs/atom = 461.11111 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7341.3735135493343478 variable argminscale string $(v_currscale) variable argminscale string 0.99775000000000002576 variable argminstep string $(v_stepnum) variable argminstep string -9 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3576402869107218052 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3576402869107218052 7.3576402869107218052 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3576402869107218052 7.3576402869107218052 y final -8.4963416908934199512 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3576402869107218052 7.3576402869107218052 y final -8.4963416908934199512 8.4963416908934199512 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3576402869107218052 7.3576402869107218052 y final -8.4963416908934199512 8.4963416908934199512 z final -5.3242466404017179116 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3576402869107218052 7.3576402869107218052 y final -8.4963416908934199512 8.4963416908934199512 z final -5.3242466404017179116 5.3242466404017179116 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3576402869107218052 7.3576402869107218052 y final -8.4963416908934199512 8.4963416908934199512 z final -5.3242466404017179116 5.3242466404017179116 xy final 0.0015165332703403267608 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3576402869107218052 7.3576402869107218052 y final -8.4963416908934199512 8.4963416908934199512 z final -5.3242466404017179116 5.3242466404017179116 xy final 0.0015165332703403267608 xz final 0.00049268269993683238075 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3576402869107218052 7.3576402869107218052 y final -8.4963416908934199512 8.4963416908934199512 z final -5.3242466404017179116 5.3242466404017179116 xy final 0.0015165332703403267608 xz final 0.00049268269993683238075 yz final -0.00015313633055203697405 remap Changing box ... triclinic box = (-7.3576403 -8.4942133 -5.3229129) to (7.3576403 8.4942133 5.3229129) with tilt (0.0015161534 0.00049255928 -0.00015309797) triclinic box = (-7.3576403 -8.4963417 -5.3229129) to (7.3576403 8.4963417 5.3229129) with tilt (0.0015161534 0.00049255928 -0.00015309797) triclinic box = (-7.3576403 -8.4963417 -5.3242466) to (7.3576403 8.4963417 5.3242466) with tilt (0.0015161534 0.00049255928 -0.00015309797) triclinic box = (-7.3576403 -8.4963417 -5.3242466) to (7.3576403 8.4963417 5.3242466) with tilt (0.0015165333 0.00049255928 -0.00015309797) triclinic box = (-7.3576403 -8.4963417 -5.3242466) to (7.3576403 8.4963417 5.3242466) with tilt (0.0015165333 0.0004926827 -0.00015309797) triclinic box = (-7.3576403 -8.4963417 -5.3242466) to (7.3576403 8.4963417 5.3242466) with tilt (0.0015165333 0.0004926827 -0.00015313633) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29179016 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022123009 estimated relative force accuracy = 6.6622783e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 397 0.03933274 -3.8317267 7242.0685 7197.3583 5321.6717 -35.040852 -20.228416 2.3813428 -88.361718 7147.3659 7103.2404 5252.0817 -34.582632 -19.963894 2.3502026 Loop time of 6.91e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99264 ave 99264 max 99264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99264 Ave neighs/atom = 459.55556 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6500.8959994909328088 variable argminscale string $(v_currscale) variable argminscale string 0.99799999999999999822 variable argminstep string $(v_stepnum) variable argminstep string -8 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3594833831749779662 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3594833831749779662 7.3594833831749779662 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3594833831749779662 7.3594833831749779662 y final -8.498470033000355528 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3594833831749779662 7.3594833831749779662 y final -8.498470033000355528 8.498470033000355528 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3594833831749779662 7.3594833831749779662 y final -8.498470033000355528 8.498470033000355528 z final -5.3255803695200549797 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3594833831749779662 7.3594833831749779662 y final -8.498470033000355528 8.498470033000355528 z final -5.3255803695200549797 5.3255803695200549797 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3594833831749779662 7.3594833831749779662 y final -8.498470033000355528 8.498470033000355528 z final -5.3255803695200549797 5.3255803695200549797 xy final 0.0015169131634441192918 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3594833831749779662 7.3594833831749779662 y final -8.498470033000355528 8.498470033000355528 z final -5.3255803695200549797 5.3255803695200549797 xy final 0.0015169131634441192918 xz final 0.00049280611744683658262 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3594833831749779662 7.3594833831749779662 y final -8.498470033000355528 8.498470033000355528 z final -5.3255803695200549797 5.3255803695200549797 xy final 0.0015169131634441192918 xz final 0.00049280611744683658262 yz final -0.00015317469135628345475 remap Changing box ... triclinic box = (-7.3594834 -8.4963417 -5.3242466) to (7.3594834 8.4963417 5.3242466) with tilt (0.0015165333 0.0004926827 -0.00015313633) triclinic box = (-7.3594834 -8.49847 -5.3242466) to (7.3594834 8.49847 5.3242466) with tilt (0.0015165333 0.0004926827 -0.00015313633) triclinic box = (-7.3594834 -8.49847 -5.3255804) to (7.3594834 8.49847 5.3255804) with tilt (0.0015165333 0.0004926827 -0.00015313633) triclinic box = (-7.3594834 -8.49847 -5.3255804) to (7.3594834 8.49847 5.3255804) with tilt (0.0015169132 0.0004926827 -0.00015313633) triclinic box = (-7.3594834 -8.49847 -5.3255804) to (7.3594834 8.49847 5.3255804) with tilt (0.0015169132 0.00049280612 -0.00015313633) triclinic box = (-7.3594834 -8.49847 -5.3255804) to (7.3594834 8.49847 5.3255804) with tilt (0.0015169132 0.00049280612 -0.00015317469) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29177769 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022138169 estimated relative force accuracy = 6.6668438e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 397 0.034436338 -3.8317619 6394.2274 6349.5066 4464.5905 -35.045192 -20.229932 2.3780042 -88.36253 6310.6118 6266.4758 4406.2083 -34.586915 -19.96539 2.3469077 Loop time of 7.31e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99168 ave 99168 max 99168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99168 Ave neighs/atom = 459.11111 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5661.0985952688852194 variable argminscale string $(v_currscale) variable argminscale string 0.99824999999999997069 variable argminstep string $(v_stepnum) variable argminstep string -7 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3613264794392341273 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3613264794392341273 7.3613264794392341273 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3613264794392341273 7.3613264794392341273 y final -8.5005983751072946575 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3613264794392341273 7.3613264794392341273 y final -8.5005983751072946575 8.5005983751072946575 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3613264794392341273 7.3613264794392341273 y final -8.5005983751072946575 8.5005983751072946575 z final -5.3269140986383920477 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3613264794392341273 7.3613264794392341273 y final -8.5005983751072946575 8.5005983751072946575 z final -5.3269140986383920477 5.3269140986383920477 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3613264794392341273 7.3613264794392341273 y final -8.5005983751072946575 8.5005983751072946575 z final -5.3269140986383920477 5.3269140986383920477 xy final 0.0015172930565479122566 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3613264794392341273 7.3613264794392341273 y final -8.5005983751072946575 8.5005983751072946575 z final -5.3269140986383920477 5.3269140986383920477 xy final 0.0015172930565479122566 xz final 0.00049292953495684078448 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3613264794392341273 7.3613264794392341273 y final -8.5005983751072946575 8.5005983751072946575 z final -5.3269140986383920477 5.3269140986383920477 xy final 0.0015172930565479122566 xz final 0.00049292953495684078448 yz final -0.00015321305216052998966 remap Changing box ... triclinic box = (-7.3613265 -8.49847 -5.3255804) to (7.3613265 8.49847 5.3255804) with tilt (0.0015169132 0.00049280612 -0.00015317469) triclinic box = (-7.3613265 -8.5005984 -5.3255804) to (7.3613265 8.5005984 5.3255804) with tilt (0.0015169132 0.00049280612 -0.00015317469) triclinic box = (-7.3613265 -8.5005984 -5.3269141) to (7.3613265 8.5005984 5.3269141) with tilt (0.0015169132 0.00049280612 -0.00015317469) triclinic box = (-7.3613265 -8.5005984 -5.3269141) to (7.3613265 8.5005984 5.3269141) with tilt (0.0015172931 0.00049280612 -0.00015317469) triclinic box = (-7.3613265 -8.5005984 -5.3269141) to (7.3613265 8.5005984 5.3269141) with tilt (0.0015172931 0.00049292953 -0.00015317469) triclinic box = (-7.3613265 -8.5005984 -5.3269141) to (7.3613265 8.5005984 5.3269141) with tilt (0.0015172931 0.00049292953 -0.00015321305) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29176521 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022153338 estimated relative force accuracy = 6.671412e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 397 0.029539895 -3.8317925 5547.1802 5502.4464 3608.45 -35.054342 -20.246931 2.3870578 -88.363234 5474.6412 5430.4924 3561.2633 -34.595945 -19.982167 2.3558428 Loop time of 7.62e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98928 ave 98928 max 98928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98928 Ave neighs/atom = 458 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4822.1322984174385056 variable argminscale string $(v_currscale) variable argminscale string 0.99850000000000005418 variable argminstep string $(v_stepnum) variable argminstep string -6 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3631695757034902883 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3631695757034902883 7.3631695757034902883 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3631695757034902883 7.3631695757034902883 y final -8.5027267172142302343 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3631695757034902883 7.3631695757034902883 y final -8.5027267172142302343 8.5027267172142302343 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3631695757034902883 7.3631695757034902883 y final -8.5027267172142302343 8.5027267172142302343 z final -5.3282478277567291158 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3631695757034902883 7.3631695757034902883 y final -8.5027267172142302343 8.5027267172142302343 z final -5.3282478277567291158 5.3282478277567291158 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3631695757034902883 7.3631695757034902883 y final -8.5027267172142302343 8.5027267172142302343 z final -5.3282478277567291158 5.3282478277567291158 xy final 0.0015176729496517047877 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3631695757034902883 7.3631695757034902883 y final -8.5027267172142302343 8.5027267172142302343 z final -5.3282478277567291158 5.3282478277567291158 xy final 0.0015176729496517047877 xz final 0.00049305295246684498634 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3631695757034902883 7.3631695757034902883 y final -8.5027267172142302343 8.5027267172142302343 z final -5.3282478277567291158 5.3282478277567291158 xy final 0.0015176729496517047877 xz final 0.00049305295246684498634 yz final -0.00015325141296477647035 remap Changing box ... triclinic box = (-7.3631696 -8.5005984 -5.3269141) to (7.3631696 8.5005984 5.3269141) with tilt (0.0015172931 0.00049292953 -0.00015321305) triclinic box = (-7.3631696 -8.5027267 -5.3269141) to (7.3631696 8.5027267 5.3269141) with tilt (0.0015172931 0.00049292953 -0.00015321305) triclinic box = (-7.3631696 -8.5027267 -5.3282478) to (7.3631696 8.5027267 5.3282478) with tilt (0.0015172931 0.00049292953 -0.00015321305) triclinic box = (-7.3631696 -8.5027267 -5.3282478) to (7.3631696 8.5027267 5.3282478) with tilt (0.0015176729 0.00049292953 -0.00015321305) triclinic box = (-7.3631696 -8.5027267 -5.3282478) to (7.3631696 8.5027267 5.3282478) with tilt (0.0015176729 0.00049305295 -0.00015321305) triclinic box = (-7.3631696 -8.5027267 -5.3282478) to (7.3631696 8.5027267 5.3282478) with tilt (0.0015176729 0.00049305295 -0.00015325141) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29175274 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022168516 estimated relative force accuracy = 6.6759828e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 397 0.024642698 -3.8318189 4701.0244 4656.3033 2753.159 -35.044237 -20.248729 2.3865722 -88.363843 4639.5504 4595.414 2717.1567 -34.585973 -19.983942 2.3553636 Loop time of 7.31e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98784 ave 98784 max 98784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98784 Ave neighs/atom = 457.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3984.0403721322063575 variable argminscale string $(v_currscale) variable argminscale string 0.99875000000000002665 variable argminstep string $(v_stepnum) variable argminstep string -5 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3650126719677464493 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3650126719677464493 7.3650126719677464493 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3650126719677464493 7.3650126719677464493 y final -8.5048550593211675874 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3650126719677464493 7.3650126719677464493 y final -8.5048550593211675874 8.5048550593211675874 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3650126719677464493 7.3650126719677464493 y final -8.5048550593211675874 8.5048550593211675874 z final -5.3295815568750661839 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3650126719677464493 7.3650126719677464493 y final -8.5048550593211675874 8.5048550593211675874 z final -5.3295815568750661839 5.3295815568750661839 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3650126719677464493 7.3650126719677464493 y final -8.5048550593211675874 8.5048550593211675874 z final -5.3295815568750661839 5.3295815568750661839 xy final 0.0015180528427554973187 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3650126719677464493 7.3650126719677464493 y final -8.5048550593211675874 8.5048550593211675874 z final -5.3295815568750661839 5.3295815568750661839 xy final 0.0015180528427554973187 xz final 0.0004931763699768491882 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3650126719677464493 7.3650126719677464493 y final -8.5048550593211675874 8.5048550593211675874 z final -5.3295815568750661839 5.3295815568750661839 xy final 0.0015180528427554973187 xz final 0.0004931763699768491882 yz final -0.00015328977376902297816 remap Changing box ... triclinic box = (-7.3650127 -8.5027267 -5.3282478) to (7.3650127 8.5027267 5.3282478) with tilt (0.0015176729 0.00049305295 -0.00015325141) triclinic box = (-7.3650127 -8.5048551 -5.3282478) to (7.3650127 8.5048551 5.3282478) with tilt (0.0015176729 0.00049305295 -0.00015325141) triclinic box = (-7.3650127 -8.5048551 -5.3295816) to (7.3650127 8.5048551 5.3295816) with tilt (0.0015176729 0.00049305295 -0.00015325141) triclinic box = (-7.3650127 -8.5048551 -5.3295816) to (7.3650127 8.5048551 5.3295816) with tilt (0.0015180528 0.00049305295 -0.00015325141) triclinic box = (-7.3650127 -8.5048551 -5.3295816) to (7.3650127 8.5048551 5.3295816) with tilt (0.0015180528 0.00049317637 -0.00015325141) triclinic box = (-7.3650127 -8.5048551 -5.3295816) to (7.3650127 8.5048551 5.3295816) with tilt (0.0015180528 0.00049317637 -0.00015328977) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29174027 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022183703 estimated relative force accuracy = 6.6805562e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 397 0.019745804 -3.8318299 3858.2767 3813.5737 1899.3491 -35.030424 -20.272737 2.3982285 -88.364097 3807.8231 3763.7046 1874.5118 -34.57234 -20.007636 2.3668676 Loop time of 8.21e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98640 ave 98640 max 98640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98640 Ave neighs/atom = 456.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3148.6798224319682049 variable argminscale string $(v_currscale) variable argminscale string 0.99899999999999999911 variable argminstep string $(v_stepnum) variable argminstep string -4 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3668557682320026103 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3668557682320026103 7.3668557682320026103 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3668557682320026103 7.3668557682320026103 y final -8.5069834014281049406 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3668557682320026103 7.3668557682320026103 y final -8.5069834014281049406 8.5069834014281049406 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3668557682320026103 7.3668557682320026103 y final -8.5069834014281049406 8.5069834014281049406 z final -5.330915285993403252 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3668557682320026103 7.3668557682320026103 y final -8.5069834014281049406 8.5069834014281049406 z final -5.330915285993403252 5.330915285993403252 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3668557682320026103 7.3668557682320026103 y final -8.5069834014281049406 8.5069834014281049406 z final -5.330915285993403252 5.330915285993403252 xy final 0.0015184327358592900666 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3668557682320026103 7.3668557682320026103 y final -8.5069834014281049406 8.5069834014281049406 z final -5.330915285993403252 5.330915285993403252 xy final 0.0015184327358592900666 xz final 0.00049329978748685339007 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3668557682320026103 7.3668557682320026103 y final -8.5069834014281049406 8.5069834014281049406 z final -5.330915285993403252 5.330915285993403252 xy final 0.0015184327358592900666 xz final 0.00049329978748685339007 yz final -0.00015332813457326945885 remap Changing box ... triclinic box = (-7.3668558 -8.5048551 -5.3295816) to (7.3668558 8.5048551 5.3295816) with tilt (0.0015180528 0.00049317637 -0.00015328977) triclinic box = (-7.3668558 -8.5069834 -5.3295816) to (7.3668558 8.5069834 5.3295816) with tilt (0.0015180528 0.00049317637 -0.00015328977) triclinic box = (-7.3668558 -8.5069834 -5.3309153) to (7.3668558 8.5069834 5.3309153) with tilt (0.0015180528 0.00049317637 -0.00015328977) triclinic box = (-7.3668558 -8.5069834 -5.3309153) to (7.3668558 8.5069834 5.3309153) with tilt (0.0015184327 0.00049317637 -0.00015328977) triclinic box = (-7.3668558 -8.5069834 -5.3309153) to (7.3668558 8.5069834 5.3309153) with tilt (0.0015184327 0.00049329979 -0.00015328977) triclinic box = (-7.3668558 -8.5069834 -5.3309153) to (7.3668558 8.5069834 5.3309153) with tilt (0.0015184327 0.00049329979 -0.00015332813) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2917278 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022198898 estimated relative force accuracy = 6.6851323e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 397 0.014848347 -3.831845 3014.0129 2969.273 1046.0907 -35.05016 -20.269958 2.3920126 -88.364445 2974.5995 2930.4446 1032.4113 -34.591819 -20.004893 2.3607329 Loop time of 6.01e-07 on 1 procs for 0 steps with 216 atoms 166.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.01e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98640 ave 98640 max 98640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98640 Ave neighs/atom = 456.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2312.4851135616645479 variable argminscale string $(v_currscale) variable argminscale string 0.99924999999999997158 variable argminstep string $(v_stepnum) variable argminstep string -3 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3686988644962587713 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3686988644962587713 7.3686988644962587713 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3686988644962587713 7.3686988644962587713 y final -8.5091117435350422937 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3686988644962587713 7.3686988644962587713 y final -8.5091117435350422937 8.5091117435350422937 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3686988644962587713 7.3686988644962587713 y final -8.5091117435350422937 8.5091117435350422937 z final -5.3322490151117403201 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3686988644962587713 7.3686988644962587713 y final -8.5091117435350422937 8.5091117435350422937 z final -5.3322490151117403201 5.3322490151117403201 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3686988644962587713 7.3686988644962587713 y final -8.5091117435350422937 8.5091117435350422937 z final -5.3322490151117403201 5.3322490151117403201 xy final 0.0015188126289630828145 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3686988644962587713 7.3686988644962587713 y final -8.5091117435350422937 8.5091117435350422937 z final -5.3322490151117403201 5.3322490151117403201 xy final 0.0015188126289630828145 xz final 0.00049342320499685770035 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3686988644962587713 7.3686988644962587713 y final -8.5091117435350422937 8.5091117435350422937 z final -5.3322490151117403201 5.3322490151117403201 xy final 0.0015188126289630828145 xz final 0.00049342320499685770035 yz final -0.00015336649537751599376 remap Changing box ... triclinic box = (-7.3686989 -8.5069834 -5.3309153) to (7.3686989 8.5069834 5.3309153) with tilt (0.0015184327 0.00049329979 -0.00015332813) triclinic box = (-7.3686989 -8.5091117 -5.3309153) to (7.3686989 8.5091117 5.3309153) with tilt (0.0015184327 0.00049329979 -0.00015332813) triclinic box = (-7.3686989 -8.5091117 -5.332249) to (7.3686989 8.5091117 5.332249) with tilt (0.0015184327 0.00049329979 -0.00015332813) triclinic box = (-7.3686989 -8.5091117 -5.332249) to (7.3686989 8.5091117 5.332249) with tilt (0.0015188126 0.00049329979 -0.00015332813) triclinic box = (-7.3686989 -8.5091117 -5.332249) to (7.3686989 8.5091117 5.332249) with tilt (0.0015188126 0.0004934232 -0.00015332813) triclinic box = (-7.3686989 -8.5091117 -5.332249) to (7.3686989 8.5091117 5.332249) with tilt (0.0015188126 0.0004934232 -0.0001533665) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29171534 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022214103 estimated relative force accuracy = 6.6897111e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 397 0.0099499215 -3.8318567 2170.5635 2125.823 193.3827 -35.048194 -20.275931 2.3924985 -88.364716 2142.1796 2098.0242 190.85389 -34.589878 -20.010788 2.3612125 Loop time of 6.32e-07 on 1 procs for 0 steps with 216 atoms 158.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.32e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98496 ave 98496 max 98496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98496 Ave neighs/atom = 456 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1477.0192149038191474 variable argminscale string $(v_currscale) variable argminscale string 0.99950000000000005507 variable argminstep string $(v_stepnum) variable argminstep string -2 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3705419607605149324 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3705419607605149324 7.3705419607605149324 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3705419607605149324 7.3705419607605149324 y final -8.5112400856419796469 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3705419607605149324 7.3705419607605149324 y final -8.5112400856419796469 8.5112400856419796469 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3705419607605149324 7.3705419607605149324 y final -8.5112400856419796469 8.5112400856419796469 z final -5.3335827442300773882 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3705419607605149324 7.3705419607605149324 y final -8.5112400856419796469 8.5112400856419796469 z final -5.3335827442300773882 5.3335827442300773882 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3705419607605149324 7.3705419607605149324 y final -8.5112400856419796469 8.5112400856419796469 z final -5.3335827442300773882 5.3335827442300773882 xy final 0.0015191925220668755624 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3705419607605149324 7.3705419607605149324 y final -8.5112400856419796469 8.5112400856419796469 z final -5.3335827442300773882 5.3335827442300773882 xy final 0.0015191925220668755624 xz final 0.00049354662250686190221 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3705419607605149324 7.3705419607605149324 y final -8.5112400856419796469 8.5112400856419796469 z final -5.3335827442300773882 5.3335827442300773882 xy final 0.0015191925220668755624 xz final 0.00049354662250686190221 yz final -0.00015340485618176247446 remap Changing box ... triclinic box = (-7.370542 -8.5091117 -5.332249) to (7.370542 8.5091117 5.332249) with tilt (0.0015188126 0.0004934232 -0.0001533665) triclinic box = (-7.370542 -8.5112401 -5.332249) to (7.370542 8.5112401 5.332249) with tilt (0.0015188126 0.0004934232 -0.0001533665) triclinic box = (-7.370542 -8.5112401 -5.3335827) to (7.370542 8.5112401 5.3335827) with tilt (0.0015188126 0.0004934232 -0.0001533665) triclinic box = (-7.370542 -8.5112401 -5.3335827) to (7.370542 8.5112401 5.3335827) with tilt (0.0015191925 0.0004934232 -0.0001533665) triclinic box = (-7.370542 -8.5112401 -5.3335827) to (7.370542 8.5112401 5.3335827) with tilt (0.0015191925 0.00049354662 -0.0001533665) triclinic box = (-7.370542 -8.5112401 -5.3335827) to (7.370542 8.5112401 5.3335827) with tilt (0.0015191925 0.00049354662 -0.00015340486) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29170287 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022229316 estimated relative force accuracy = 6.6942925e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 397 0.0050514362 -3.8318629 1328.0087 1283.2402 -658.12036 -35.071508 -20.27913 2.3978739 -88.364859 1310.6427 1266.4596 -649.51429 -34.612887 -20.013945 2.3665176 Loop time of 8.22e-07 on 1 procs for 0 steps with 216 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.22e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98496 ave 98496 max 98496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98496 Ave neighs/atom = 456 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 642.52933786920937109 variable argminscale string $(v_currscale) variable argminscale string 0.99975000000000002753 variable argminstep string $(v_stepnum) variable argminstep string -1 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3723850570247710934 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3723850570247710934 7.3723850570247710934 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3723850570247710934 7.3723850570247710934 y final -8.513368427748917 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3723850570247710934 7.3723850570247710934 y final -8.513368427748917 8.513368427748917 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3723850570247710934 7.3723850570247710934 y final -8.513368427748917 8.513368427748917 z final -5.3349164733484144563 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3723850570247710934 7.3723850570247710934 y final -8.513368427748917 8.513368427748917 z final -5.3349164733484144563 5.3349164733484144563 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3723850570247710934 7.3723850570247710934 y final -8.513368427748917 8.513368427748917 z final -5.3349164733484144563 5.3349164733484144563 xy final 0.0015195724151706680935 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3723850570247710934 7.3723850570247710934 y final -8.513368427748917 8.513368427748917 z final -5.3349164733484144563 5.3349164733484144563 xy final 0.0015195724151706680935 xz final 0.00049367004001686610407 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3723850570247710934 7.3723850570247710934 y final -8.513368427748917 8.513368427748917 z final -5.3349164733484144563 5.3349164733484144563 xy final 0.0015195724151706680935 xz final 0.00049367004001686610407 yz final -0.00015344321698600898226 remap Changing box ... triclinic box = (-7.3723851 -8.5112401 -5.3335827) to (7.3723851 8.5112401 5.3335827) with tilt (0.0015191925 0.00049354662 -0.00015340486) triclinic box = (-7.3723851 -8.5133684 -5.3335827) to (7.3723851 8.5133684 5.3335827) with tilt (0.0015191925 0.00049354662 -0.00015340486) triclinic box = (-7.3723851 -8.5133684 -5.3349165) to (7.3723851 8.5133684 5.3349165) with tilt (0.0015191925 0.00049354662 -0.00015340486) triclinic box = (-7.3723851 -8.5133684 -5.3349165) to (7.3723851 8.5133684 5.3349165) with tilt (0.0015195724 0.00049354662 -0.00015340486) triclinic box = (-7.3723851 -8.5133684 -5.3349165) to (7.3723851 8.5133684 5.3349165) with tilt (0.0015195724 0.00049367004 -0.00015340486) triclinic box = (-7.3723851 -8.5133684 -5.3349165) to (7.3723851 8.5133684 5.3349165) with tilt (0.0015195724 0.00049367004 -0.00015344322) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2916904 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022244538 estimated relative force accuracy = 6.6988765e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 397 0.00090880862 -3.8318641 486.3478 441.59423 -1508.7388 -35.054979 -20.298535 2.4013793 -88.364885 479.98796 435.81962 -1489.0094 -34.596575 -20.033096 2.3699771 Loop time of 6.61e-07 on 1 procs for 0 steps with 216 atoms 302.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98496 ave 98496 max 98496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98496 Ave neighs/atom = 456 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 191.0672810736364795 variable argminscale string $(v_currscale) variable argminscale string 1 variable argminstep string $(v_stepnum) variable argminstep string 0 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3742281532890281426 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3742281532890281426 7.3742281532890281426 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3742281532890281426 7.3742281532890281426 y final -8.5154967698558543532 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3742281532890281426 7.3742281532890281426 y final -8.5154967698558543532 8.5154967698558543532 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3742281532890281426 7.3742281532890281426 y final -8.5154967698558543532 8.5154967698558543532 z final -5.3362502024667524125 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3742281532890281426 7.3742281532890281426 y final -8.5154967698558543532 8.5154967698558543532 z final -5.3362502024667524125 5.3362502024667524125 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3742281532890281426 7.3742281532890281426 y final -8.5154967698558543532 8.5154967698558543532 z final -5.3362502024667524125 5.3362502024667524125 xy final 0.0015199523082744608414 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3742281532890281426 7.3742281532890281426 y final -8.5154967698558543532 8.5154967698558543532 z final -5.3362502024667524125 5.3362502024667524125 xy final 0.0015199523082744608414 xz final 0.00049379345752687041435 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3742281532890281426 7.3742281532890281426 y final -8.5154967698558543532 8.5154967698558543532 z final -5.3362502024667524125 5.3362502024667524125 xy final 0.0015199523082744608414 xz final 0.00049379345752687041435 yz final -0.00015348157779025549006 remap Changing box ... triclinic box = (-7.3742282 -8.5133684 -5.3349165) to (7.3742282 8.5133684 5.3349165) with tilt (0.0015195724 0.00049367004 -0.00015344322) triclinic box = (-7.3742282 -8.5154968 -5.3349165) to (7.3742282 8.5154968 5.3349165) with tilt (0.0015195724 0.00049367004 -0.00015344322) triclinic box = (-7.3742282 -8.5154968 -5.3362502) to (7.3742282 8.5154968 5.3362502) with tilt (0.0015195724 0.00049367004 -0.00015344322) triclinic box = (-7.3742282 -8.5154968 -5.3362502) to (7.3742282 8.5154968 5.3362502) with tilt (0.0015199523 0.00049367004 -0.00015344322) triclinic box = (-7.3742282 -8.5154968 -5.3362502) to (7.3742282 8.5154968 5.3362502) with tilt (0.0015199523 0.00049379346 -0.00015344322) triclinic box = (-7.3742282 -8.5154968 -5.3362502) to (7.3742282 8.5154968 5.3362502) with tilt (0.0015199523 0.00049379346 -0.00015348158) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29167794 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022259769 estimated relative force accuracy = 6.7034633e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 397 0.0047755765 -3.8318604 -354.34792 -399.11094 -2358.5969 -35.057904 -20.305937 2.4032763 -88.3648 -349.71421 -393.89187 -2327.7542 -34.599461 -20.040401 2.3718493 Loop time of 6.11e-07 on 1 procs for 0 steps with 216 atoms 163.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98496 ave 98496 max 98496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98496 Ave neighs/atom = 456 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3760712495532834154 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3760712495532834154 7.3760712495532834154 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3760712495532834154 7.3760712495532834154 y final -8.5176251119627917063 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3760712495532834154 7.3760712495532834154 y final -8.5176251119627917063 8.5176251119627917063 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3760712495532834154 7.3760712495532834154 y final -8.5176251119627917063 8.5176251119627917063 z final -5.3375839315850885924 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3760712495532834154 7.3760712495532834154 y final -8.5176251119627917063 8.5176251119627917063 z final -5.3375839315850885924 5.3375839315850885924 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3760712495532834154 7.3760712495532834154 y final -8.5176251119627917063 8.5176251119627917063 z final -5.3375839315850885924 5.3375839315850885924 xy final 0.0015203322013782533725 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3760712495532834154 7.3760712495532834154 y final -8.5176251119627917063 8.5176251119627917063 z final -5.3375839315850885924 5.3375839315850885924 xy final 0.0015203322013782533725 xz final 0.0004939168750368745078 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3760712495532834154 7.3760712495532834154 y final -8.5176251119627917063 8.5176251119627917063 z final -5.3375839315850885924 5.3375839315850885924 xy final 0.0015203322013782533725 xz final 0.0004939168750368745078 yz final -0.00015351993859450197076 remap Changing box ... triclinic box = (-7.3760712 -8.5154968 -5.3362502) to (7.3760712 8.5154968 5.3362502) with tilt (0.0015199523 0.00049379346 -0.00015348158) triclinic box = (-7.3760712 -8.5176251 -5.3362502) to (7.3760712 8.5176251 5.3362502) with tilt (0.0015199523 0.00049379346 -0.00015348158) triclinic box = (-7.3760712 -8.5176251 -5.3375839) to (7.3760712 8.5176251 5.3375839) with tilt (0.0015199523 0.00049379346 -0.00015348158) triclinic box = (-7.3760712 -8.5176251 -5.3375839) to (7.3760712 8.5176251 5.3375839) with tilt (0.0015203322 0.00049379346 -0.00015348158) triclinic box = (-7.3760712 -8.5176251 -5.3375839) to (7.3760712 8.5176251 5.3375839) with tilt (0.0015203322 0.00049391688 -0.00015348158) triclinic box = (-7.3760712 -8.5176251 -5.3375839) to (7.3760712 8.5176251 5.3375839) with tilt (0.0015203322 0.00049391688 -0.00015351994) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29166547 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022275008 estimated relative force accuracy = 6.7080526e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 397 0.0096748873 -3.8318522 -1194.3052 -1239.1058 -3207.4434 -35.092082 -20.315653 2.4088299 -88.364612 -1178.6876 -1222.9023 -3165.5005 -34.633192 -20.049991 2.3773303 Loop time of 6.31e-07 on 1 procs for 0 steps with 216 atoms 158.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.31e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98496 ave 98496 max 98496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98496 Ave neighs/atom = 456 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3779143458175395764 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3779143458175395764 7.3779143458175395764 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3779143458175395764 7.3779143458175395764 y final -8.5197534540697290595 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3779143458175395764 7.3779143458175395764 y final -8.5197534540697290595 8.5197534540697290595 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3779143458175395764 7.3779143458175395764 y final -8.5197534540697290595 8.5197534540697290595 z final -5.3389176607034256605 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3779143458175395764 7.3779143458175395764 y final -8.5197534540697290595 8.5197534540697290595 z final -5.3389176607034256605 5.3389176607034256605 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3779143458175395764 7.3779143458175395764 y final -8.5197534540697290595 8.5197534540697290595 z final -5.3389176607034256605 5.3389176607034256605 xy final 0.0015207120944820461204 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3779143458175395764 7.3779143458175395764 y final -8.5197534540697290595 8.5197534540697290595 z final -5.3389176607034256605 5.3389176607034256605 xy final 0.0015207120944820461204 xz final 0.00049404029254687881808 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3779143458175395764 7.3779143458175395764 y final -8.5197534540697290595 8.5197534540697290595 z final -5.3389176607034256605 5.3389176607034256605 xy final 0.0015207120944820461204 xz final 0.00049404029254687881808 yz final -0.00015355829939874850567 remap Changing box ... triclinic box = (-7.3779143 -8.5176251 -5.3375839) to (7.3779143 8.5176251 5.3375839) with tilt (0.0015203322 0.00049391688 -0.00015351994) triclinic box = (-7.3779143 -8.5197535 -5.3375839) to (7.3779143 8.5197535 5.3375839) with tilt (0.0015203322 0.00049391688 -0.00015351994) triclinic box = (-7.3779143 -8.5197535 -5.3389177) to (7.3779143 8.5197535 5.3389177) with tilt (0.0015203322 0.00049391688 -0.00015351994) triclinic box = (-7.3779143 -8.5197535 -5.3389177) to (7.3779143 8.5197535 5.3389177) with tilt (0.0015207121 0.00049391688 -0.00015351994) triclinic box = (-7.3779143 -8.5197535 -5.3389177) to (7.3779143 8.5197535 5.3389177) with tilt (0.0015207121 0.00049404029 -0.00015351994) triclinic box = (-7.3779143 -8.5197535 -5.3389177) to (7.3779143 8.5197535 5.3389177) with tilt (0.0015207121 0.00049404029 -0.0001535583) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29165301 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022290257 estimated relative force accuracy = 6.7126446e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 397 0.014574116 -3.8318388 -2033.2874 -2078.0481 -4055.3922 -35.054096 -20.313987 2.4038867 -88.364302 -2006.6987 -2050.874 -4002.3609 -34.595703 -20.048346 2.3724518 Loop time of 7.22e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98352 ave 98352 max 98352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98352 Ave neighs/atom = 455.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3797574420817948493 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3797574420817948493 7.3797574420817948493 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3797574420817948493 7.3797574420817948493 y final -8.5218817961766646363 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3797574420817948493 7.3797574420817948493 y final -8.5218817961766646363 8.5218817961766646363 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3797574420817948493 7.3797574420817948493 y final -8.5218817961766646363 8.5218817961766646363 z final -5.3402513898217618404 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3797574420817948493 7.3797574420817948493 y final -8.5218817961766646363 8.5218817961766646363 z final -5.3402513898217618404 5.3402513898217618404 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3797574420817948493 7.3797574420817948493 y final -8.5218817961766646363 8.5218817961766646363 z final -5.3402513898217618404 5.3402513898217618404 xy final 0.0015210919875858386514 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3797574420817948493 7.3797574420817948493 y final -8.5218817961766646363 8.5218817961766646363 z final -5.3402513898217618404 5.3402513898217618404 xy final 0.0015210919875858386514 xz final 0.00049416371005688291152 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3797574420817948493 7.3797574420817948493 y final -8.5218817961766646363 8.5218817961766646363 z final -5.3402513898217618404 5.3402513898217618404 xy final 0.0015210919875858386514 xz final 0.00049416371005688291152 yz final -0.00015359666020299498636 remap Changing box ... triclinic box = (-7.3797574 -8.5197535 -5.3389177) to (7.3797574 8.5197535 5.3389177) with tilt (0.0015207121 0.00049404029 -0.0001535583) triclinic box = (-7.3797574 -8.5218818 -5.3389177) to (7.3797574 8.5218818 5.3389177) with tilt (0.0015207121 0.00049404029 -0.0001535583) triclinic box = (-7.3797574 -8.5218818 -5.3402514) to (7.3797574 8.5218818 5.3402514) with tilt (0.0015207121 0.00049404029 -0.0001535583) triclinic box = (-7.3797574 -8.5218818 -5.3402514) to (7.3797574 8.5218818 5.3402514) with tilt (0.001521092 0.00049404029 -0.0001535583) triclinic box = (-7.3797574 -8.5218818 -5.3402514) to (7.3797574 8.5218818 5.3402514) with tilt (0.001521092 0.00049416371 -0.0001535583) triclinic box = (-7.3797574 -8.5218818 -5.3402514) to (7.3797574 8.5218818 5.3402514) with tilt (0.001521092 0.00049416371 -0.00015359666) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29164055 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022305514 estimated relative force accuracy = 6.7172393e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 397 0.019474766 -3.8318157 -2869.1367 -2913.9357 -4902.3686 -35.079422 -20.333063 2.4123145 -88.363769 -2831.6178 -2875.8309 -4838.2617 -34.620698 -20.067173 2.3807693 Loop time of 6.71e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98352 ave 98352 max 98352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98352 Ave neighs/atom = 455.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3816005383460518985 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3816005383460518985 7.3816005383460518985 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3816005383460518985 7.3816005383460518985 y final -8.5240101382836037658 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3816005383460518985 7.3816005383460518985 y final -8.5240101382836037658 8.5240101382836037658 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3816005383460518985 7.3816005383460518985 y final -8.5240101382836037658 8.5240101382836037658 z final -5.3415851189400997967 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3816005383460518985 7.3816005383460518985 y final -8.5240101382836037658 8.5240101382836037658 z final -5.3415851189400997967 5.3415851189400997967 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3816005383460518985 7.3816005383460518985 y final -8.5240101382836037658 8.5240101382836037658 z final -5.3415851189400997967 5.3415851189400997967 xy final 0.0015214718806896313993 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3816005383460518985 7.3816005383460518985 y final -8.5240101382836037658 8.5240101382836037658 z final -5.3415851189400997967 5.3415851189400997967 xy final 0.0015214718806896313993 xz final 0.0004942871275668872218 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3816005383460518985 7.3816005383460518985 y final -8.5240101382836037658 8.5240101382836037658 z final -5.3415851189400997967 5.3415851189400997967 xy final 0.0015214718806896313993 xz final 0.0004942871275668872218 yz final -0.00015363502100724149417 remap Changing box ... triclinic box = (-7.3816005 -8.5218818 -5.3402514) to (7.3816005 8.5218818 5.3402514) with tilt (0.001521092 0.00049416371 -0.00015359666) triclinic box = (-7.3816005 -8.5240101 -5.3402514) to (7.3816005 8.5240101 5.3402514) with tilt (0.001521092 0.00049416371 -0.00015359666) triclinic box = (-7.3816005 -8.5240101 -5.3415851) to (7.3816005 8.5240101 5.3415851) with tilt (0.001521092 0.00049416371 -0.00015359666) triclinic box = (-7.3816005 -8.5240101 -5.3415851) to (7.3816005 8.5240101 5.3415851) with tilt (0.0015214719 0.00049416371 -0.00015359666) triclinic box = (-7.3816005 -8.5240101 -5.3415851) to (7.3816005 8.5240101 5.3415851) with tilt (0.0015214719 0.00049428713 -0.00015359666) triclinic box = (-7.3816005 -8.5240101 -5.3415851) to (7.3816005 8.5240101 5.3415851) with tilt (0.0015214719 0.00049428713 -0.00015363502) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29162808 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0002232078 estimated relative force accuracy = 6.7218366e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 397 0.024375471 -3.8317915 -3706.2069 -3751.002 -5748.4438 -35.074881 -20.335775 2.4148186 -88.363211 -3657.7418 -3701.9511 -5673.273 -34.616216 -20.069849 2.3832407 Loop time of 6.11e-07 on 1 procs for 0 steps with 216 atoms 163.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98256 ave 98256 max 98256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98256 Ave neighs/atom = 454.88889 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3834436346103089477 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3834436346103089477 7.3834436346103089477 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3834436346103089477 7.3834436346103089477 y final -8.5261384803905411189 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3834436346103089477 7.3834436346103089477 y final -8.5261384803905411189 8.5261384803905411189 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3834436346103089477 7.3834436346103089477 y final -8.5261384803905411189 8.5261384803905411189 z final -5.342918848058437753 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3834436346103089477 7.3834436346103089477 y final -8.5261384803905411189 8.5261384803905411189 z final -5.342918848058437753 5.342918848058437753 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3834436346103089477 7.3834436346103089477 y final -8.5261384803905411189 8.5261384803905411189 z final -5.342918848058437753 5.342918848058437753 xy final 0.0015218517737934241472 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3834436346103089477 7.3834436346103089477 y final -8.5261384803905411189 8.5261384803905411189 z final -5.342918848058437753 5.342918848058437753 xy final 0.0015218517737934241472 xz final 0.00049441054507689142367 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3834436346103089477 7.3834436346103089477 y final -8.5261384803905411189 8.5261384803905411189 z final -5.342918848058437753 5.342918848058437753 xy final 0.0015218517737934241472 xz final 0.00049441054507689142367 yz final -0.00015367338181148800197 remap Changing box ... triclinic box = (-7.3834436 -8.5240101 -5.3415851) to (7.3834436 8.5240101 5.3415851) with tilt (0.0015214719 0.00049428713 -0.00015363502) triclinic box = (-7.3834436 -8.5261385 -5.3415851) to (7.3834436 8.5261385 5.3415851) with tilt (0.0015214719 0.00049428713 -0.00015363502) triclinic box = (-7.3834436 -8.5261385 -5.3429188) to (7.3834436 8.5261385 5.3429188) with tilt (0.0015214719 0.00049428713 -0.00015363502) triclinic box = (-7.3834436 -8.5261385 -5.3429188) to (7.3834436 8.5261385 5.3429188) with tilt (0.0015218518 0.00049428713 -0.00015363502) triclinic box = (-7.3834436 -8.5261385 -5.3429188) to (7.3834436 8.5261385 5.3429188) with tilt (0.0015218518 0.00049441055 -0.00015363502) triclinic box = (-7.3834436 -8.5261385 -5.3429188) to (7.3834436 8.5261385 5.3429188) with tilt (0.0015218518 0.00049441055 -0.00015367338) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29161562 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022336055 estimated relative force accuracy = 6.7264366e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 397 0.029276505 -3.8317631 -4542.4733 -4587.2749 -6593.6661 -35.075762 -20.352178 2.4187855 -88.362557 -4483.0726 -4527.2883 -6507.4425 -34.617085 -20.086038 2.3871557 Loop time of 6.21e-07 on 1 procs for 0 steps with 216 atoms 161.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98208 ave 98208 max 98208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98208 Ave neighs/atom = 454.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3852867308745642205 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3852867308745642205 7.3852867308745642205 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3852867308745642205 7.3852867308745642205 y final -8.5282668224974766957 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3852867308745642205 7.3852867308745642205 y final -8.5282668224974766957 8.5282668224974766957 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3852867308745642205 7.3852867308745642205 y final -8.5282668224974766957 8.5282668224974766957 z final -5.3442525771767739329 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3852867308745642205 7.3852867308745642205 y final -8.5282668224974766957 8.5282668224974766957 z final -5.3442525771767739329 5.3442525771767739329 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3852867308745642205 7.3852867308745642205 y final -8.5282668224974766957 8.5282668224974766957 z final -5.3442525771767739329 5.3442525771767739329 xy final 0.0015222316668972166783 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3852867308745642205 7.3852867308745642205 y final -8.5282668224974766957 8.5282668224974766957 z final -5.3442525771767739329 5.3442525771767739329 xy final 0.0015222316668972166783 xz final 0.00049453396258689562553 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3852867308745642205 7.3852867308745642205 y final -8.5282668224974766957 8.5282668224974766957 z final -5.3442525771767739329 5.3442525771767739329 xy final 0.0015222316668972166783 xz final 0.00049453396258689562553 yz final -0.00015371174261573448266 remap Changing box ... triclinic box = (-7.3852867 -8.5261385 -5.3429188) to (7.3852867 8.5261385 5.3429188) with tilt (0.0015218518 0.00049441055 -0.00015367338) triclinic box = (-7.3852867 -8.5282668 -5.3429188) to (7.3852867 8.5282668 5.3429188) with tilt (0.0015218518 0.00049441055 -0.00015367338) triclinic box = (-7.3852867 -8.5282668 -5.3442526) to (7.3852867 8.5282668 5.3442526) with tilt (0.0015218518 0.00049441055 -0.00015367338) triclinic box = (-7.3852867 -8.5282668 -5.3442526) to (7.3852867 8.5282668 5.3442526) with tilt (0.0015222317 0.00049441055 -0.00015367338) triclinic box = (-7.3852867 -8.5282668 -5.3442526) to (7.3852867 8.5282668 5.3442526) with tilt (0.0015222317 0.00049453396 -0.00015367338) triclinic box = (-7.3852867 -8.5282668 -5.3442526) to (7.3852867 8.5282668 5.3442526) with tilt (0.0015222317 0.00049453396 -0.00015371174) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29160316 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022351338 estimated relative force accuracy = 6.7310392e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 397 0.034177737 -3.8317295 -5377.9069 -5422.7263 -7437.9413 -35.08848 -20.35248 2.418254 -88.361781 -5307.5815 -5351.8147 -7340.6773 -34.629637 -20.086336 2.3866311 Loop time of 6.72e-07 on 1 procs for 0 steps with 216 atoms 148.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.72e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98064 ave 98064 max 98064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98064 Ave neighs/atom = 454 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3871298271388203815 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3871298271388203815 7.3871298271388203815 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3871298271388203815 7.3871298271388203815 y final -8.5303951646044140489 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3871298271388203815 7.3871298271388203815 y final -8.5303951646044140489 8.5303951646044140489 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3871298271388203815 7.3871298271388203815 y final -8.5303951646044140489 8.5303951646044140489 z final -5.345586306295111001 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3871298271388203815 7.3871298271388203815 y final -8.5303951646044140489 8.5303951646044140489 z final -5.345586306295111001 5.345586306295111001 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3871298271388203815 7.3871298271388203815 y final -8.5303951646044140489 8.5303951646044140489 z final -5.345586306295111001 5.345586306295111001 xy final 0.0015226115600010094262 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3871298271388203815 7.3871298271388203815 y final -8.5303951646044140489 8.5303951646044140489 z final -5.345586306295111001 5.345586306295111001 xy final 0.0015226115600010094262 xz final 0.00049465738009689982739 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3871298271388203815 7.3871298271388203815 y final -8.5303951646044140489 8.5303951646044140489 z final -5.345586306295111001 5.345586306295111001 xy final 0.0015226115600010094262 xz final 0.00049465738009689982739 yz final -0.00015375010341998099047 remap Changing box ... triclinic box = (-7.3871298 -8.5282668 -5.3442526) to (7.3871298 8.5282668 5.3442526) with tilt (0.0015222317 0.00049453396 -0.00015371174) triclinic box = (-7.3871298 -8.5303952 -5.3442526) to (7.3871298 8.5303952 5.3442526) with tilt (0.0015222317 0.00049453396 -0.00015371174) triclinic box = (-7.3871298 -8.5303952 -5.3455863) to (7.3871298 8.5303952 5.3455863) with tilt (0.0015222317 0.00049453396 -0.00015371174) triclinic box = (-7.3871298 -8.5303952 -5.3455863) to (7.3871298 8.5303952 5.3455863) with tilt (0.0015226116 0.00049453396 -0.00015371174) triclinic box = (-7.3871298 -8.5303952 -5.3455863) to (7.3871298 8.5303952 5.3455863) with tilt (0.0015226116 0.00049465738 -0.00015371174) triclinic box = (-7.3871298 -8.5303952 -5.3455863) to (7.3871298 8.5303952 5.3455863) with tilt (0.0015226116 0.00049465738 -0.0001537501) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29159071 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022366631 estimated relative force accuracy = 6.7356445e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 397 0.03907994 -3.8316926 -6212.6339 -6257.4507 -8281.4946 -35.086853 -20.372675 2.4239143 -88.360931 -6131.393 -6175.6237 -8173.1997 -34.628032 -20.106267 2.3922174 Loop time of 6.81e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97968 ave 97968 max 97968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97968 Ave neighs/atom = 453.55556 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3889729234030774307 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3889729234030774307 7.3889729234030774307 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3889729234030774307 7.3889729234030774307 y final -8.5325235067113531784 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3889729234030774307 7.3889729234030774307 y final -8.5325235067113531784 8.5325235067113531784 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3889729234030774307 7.3889729234030774307 y final -8.5325235067113531784 8.5325235067113531784 z final -5.3469200354134489572 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3889729234030774307 7.3889729234030774307 y final -8.5325235067113531784 8.5325235067113531784 z final -5.3469200354134489572 5.3469200354134489572 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3889729234030774307 7.3889729234030774307 y final -8.5325235067113531784 8.5325235067113531784 z final -5.3469200354134489572 5.3469200354134489572 xy final 0.0015229914531048021741 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3889729234030774307 7.3889729234030774307 y final -8.5325235067113531784 8.5325235067113531784 z final -5.3469200354134489572 5.3469200354134489572 xy final 0.0015229914531048021741 xz final 0.00049478079760690413767 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3889729234030774307 7.3889729234030774307 y final -8.5325235067113531784 8.5325235067113531784 z final -5.3469200354134489572 5.3469200354134489572 xy final 0.0015229914531048021741 xz final 0.00049478079760690413767 yz final -0.00015378846422422752537 remap Changing box ... triclinic box = (-7.3889729 -8.5303952 -5.3455863) to (7.3889729 8.5303952 5.3455863) with tilt (0.0015226116 0.00049465738 -0.0001537501) triclinic box = (-7.3889729 -8.5325235 -5.3455863) to (7.3889729 8.5325235 5.3455863) with tilt (0.0015226116 0.00049465738 -0.0001537501) triclinic box = (-7.3889729 -8.5325235 -5.34692) to (7.3889729 8.5325235 5.34692) with tilt (0.0015226116 0.00049465738 -0.0001537501) triclinic box = (-7.3889729 -8.5325235 -5.34692) to (7.3889729 8.5325235 5.34692) with tilt (0.0015229915 0.00049465738 -0.0001537501) triclinic box = (-7.3889729 -8.5325235 -5.34692) to (7.3889729 8.5325235 5.34692) with tilt (0.0015229915 0.0004947808 -0.0001537501) triclinic box = (-7.3889729 -8.5325235 -5.34692) to (7.3889729 8.5325235 5.34692) with tilt (0.0015229915 0.0004947808 -0.00015378846) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29157825 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022381932 estimated relative force accuracy = 6.7402524e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 397 0.043982132 -3.8316493 -7046.3038 -7091.1172 -9124.1216 -35.080794 -20.371296 2.4270369 -88.359934 -6954.1612 -6998.3886 -9004.8079 -34.622052 -20.104906 2.3952992 Loop time of 6.41e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97920 ave 97920 max 97920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97920 Ave neighs/atom = 453.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3908160196673327036 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3908160196673327036 7.3908160196673327036 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3908160196673327036 7.3908160196673327036 y final -8.5346518488182887552 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3908160196673327036 7.3908160196673327036 y final -8.5346518488182887552 8.5346518488182887552 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3908160196673327036 7.3908160196673327036 y final -8.5346518488182887552 8.5346518488182887552 z final -5.3482537645317851371 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3908160196673327036 7.3908160196673327036 y final -8.5346518488182887552 8.5346518488182887552 z final -5.3482537645317851371 5.3482537645317851371 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3908160196673327036 7.3908160196673327036 y final -8.5346518488182887552 8.5346518488182887552 z final -5.3482537645317851371 5.3482537645317851371 xy final 0.0015233713462085947052 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3908160196673327036 7.3908160196673327036 y final -8.5346518488182887552 8.5346518488182887552 z final -5.3482537645317851371 5.3482537645317851371 xy final 0.0015233713462085947052 xz final 0.00049490421511690823111 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3908160196673327036 7.3908160196673327036 y final -8.5346518488182887552 8.5346518488182887552 z final -5.3482537645317851371 5.3482537645317851371 xy final 0.0015233713462085947052 xz final 0.00049490421511690823111 yz final -0.00015382682502847400607 remap Changing box ... triclinic box = (-7.390816 -8.5325235 -5.34692) to (7.390816 8.5325235 5.34692) with tilt (0.0015229915 0.0004947808 -0.00015378846) triclinic box = (-7.390816 -8.5346518 -5.34692) to (7.390816 8.5346518 5.34692) with tilt (0.0015229915 0.0004947808 -0.00015378846) triclinic box = (-7.390816 -8.5346518 -5.3482538) to (7.390816 8.5346518 5.3482538) with tilt (0.0015229915 0.0004947808 -0.00015378846) triclinic box = (-7.390816 -8.5346518 -5.3482538) to (7.390816 8.5346518 5.3482538) with tilt (0.0015233713 0.0004947808 -0.00015378846) triclinic box = (-7.390816 -8.5346518 -5.3482538) to (7.390816 8.5346518 5.3482538) with tilt (0.0015233713 0.00049490422 -0.00015378846) triclinic box = (-7.390816 -8.5346518 -5.3482538) to (7.390816 8.5346518 5.3482538) with tilt (0.0015233713 0.00049490422 -0.00015382683) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29156579 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022397242 estimated relative force accuracy = 6.744863e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 397 0.048884601 -3.8316013 -7879.139 -7923.9828 -9965.7246 -35.100193 -20.376828 2.4250275 -88.358826 -7776.1056 -7820.363 -9835.4054 -34.641197 -20.110366 2.3933161 Loop time of 6.91e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97920 ave 97920 max 97920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97920 Ave neighs/atom = 453.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3926591159315897528 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3926591159315897528 7.3926591159315897528 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3926591159315897528 7.3926591159315897528 y final -8.5367801909252261083 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3926591159315897528 7.3926591159315897528 y final -8.5367801909252261083 8.5367801909252261083 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3926591159315897528 7.3926591159315897528 y final -8.5367801909252261083 8.5367801909252261083 z final -5.3495874936501230934 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3926591159315897528 7.3926591159315897528 y final -8.5367801909252261083 8.5367801909252261083 z final -5.3495874936501230934 5.3495874936501230934 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3926591159315897528 7.3926591159315897528 y final -8.5367801909252261083 8.5367801909252261083 z final -5.3495874936501230934 5.3495874936501230934 xy final 0.0015237512393123874531 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3926591159315897528 7.3926591159315897528 y final -8.5367801909252261083 8.5367801909252261083 z final -5.3495874936501230934 5.3495874936501230934 xy final 0.0015237512393123874531 xz final 0.0004950276326269125414 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3926591159315897528 7.3926591159315897528 y final -8.5367801909252261083 8.5367801909252261083 z final -5.3495874936501230934 5.3495874936501230934 xy final 0.0015237512393123874531 xz final 0.0004950276326269125414 yz final -0.00015386518583272051387 remap Changing box ... triclinic box = (-7.3926591 -8.5346518 -5.3482538) to (7.3926591 8.5346518 5.3482538) with tilt (0.0015233713 0.00049490422 -0.00015382683) triclinic box = (-7.3926591 -8.5367802 -5.3482538) to (7.3926591 8.5367802 5.3482538) with tilt (0.0015233713 0.00049490422 -0.00015382683) triclinic box = (-7.3926591 -8.5367802 -5.3495875) to (7.3926591 8.5367802 5.3495875) with tilt (0.0015233713 0.00049490422 -0.00015382683) triclinic box = (-7.3926591 -8.5367802 -5.3495875) to (7.3926591 8.5367802 5.3495875) with tilt (0.0015237512 0.00049490422 -0.00015382683) triclinic box = (-7.3926591 -8.5367802 -5.3495875) to (7.3926591 8.5367802 5.3495875) with tilt (0.0015237512 0.00049502763 -0.00015382683) triclinic box = (-7.3926591 -8.5367802 -5.3495875) to (7.3926591 8.5367802 5.3495875) with tilt (0.0015237512 0.00049502763 -0.00015386519) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29155334 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022412561 estimated relative force accuracy = 6.7494762e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 397 0.053787762 -3.8315493 -8711.2032 -8756.0492 -10806.475 -35.103831 -20.39013 2.4286961 -88.357627 -8597.2891 -8641.5487 -10665.161 -34.644787 -20.123494 2.3969367 Loop time of 7.52e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97680 ave 97680 max 97680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97680 Ave neighs/atom = 452.22222 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3945022121958450256 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3945022121958450256 7.3945022121958450256 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3945022121958450256 7.3945022121958450256 y final -8.5389085330321634615 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3945022121958450256 7.3945022121958450256 y final -8.5389085330321634615 8.5389085330321634615 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3945022121958450256 7.3945022121958450256 y final -8.5389085330321634615 8.5389085330321634615 z final -5.3509212227684592733 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3945022121958450256 7.3945022121958450256 y final -8.5389085330321634615 8.5389085330321634615 z final -5.3509212227684592733 5.3509212227684592733 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3945022121958450256 7.3945022121958450256 y final -8.5389085330321634615 8.5389085330321634615 z final -5.3509212227684592733 5.3509212227684592733 xy final 0.0015241311324161799842 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3945022121958450256 7.3945022121958450256 y final -8.5389085330321634615 8.5389085330321634615 z final -5.3509212227684592733 5.3509212227684592733 xy final 0.0015241311324161799842 xz final 0.00049515105013691663484 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3945022121958450256 7.3945022121958450256 y final -8.5389085330321634615 8.5389085330321634615 z final -5.3509212227684592733 5.3509212227684592733 xy final 0.0015241311324161799842 xz final 0.00049515105013691663484 yz final -0.00015390354663696699457 remap Changing box ... triclinic box = (-7.3945022 -8.5367802 -5.3495875) to (7.3945022 8.5367802 5.3495875) with tilt (0.0015237512 0.00049502763 -0.00015386519) triclinic box = (-7.3945022 -8.5389085 -5.3495875) to (7.3945022 8.5389085 5.3495875) with tilt (0.0015237512 0.00049502763 -0.00015386519) triclinic box = (-7.3945022 -8.5389085 -5.3509212) to (7.3945022 8.5389085 5.3509212) with tilt (0.0015237512 0.00049502763 -0.00015386519) triclinic box = (-7.3945022 -8.5389085 -5.3509212) to (7.3945022 8.5389085 5.3509212) with tilt (0.0015241311 0.00049502763 -0.00015386519) triclinic box = (-7.3945022 -8.5389085 -5.3509212) to (7.3945022 8.5389085 5.3509212) with tilt (0.0015241311 0.00049515105 -0.00015386519) triclinic box = (-7.3945022 -8.5389085 -5.3509212) to (7.3945022 8.5389085 5.3509212) with tilt (0.0015241311 0.00049515105 -0.00015390355) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29154088 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022427889 estimated relative force accuracy = 6.7540921e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 397 0.058691715 -3.8314903 -9542.1472 -9586.9797 -11646.066 -35.086337 -20.399767 2.4348596 -88.356265 -9417.3671 -9461.6133 -11493.774 -34.627522 -20.133005 2.4030196 Loop time of 6.92e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97632 ave 97632 max 97632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97632 Ave neighs/atom = 452 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3963453084601011867 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3963453084601011867 7.3963453084601011867 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3963453084601011867 7.3963453084601011867 y final -8.5410368751391008146 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3963453084601011867 7.3963453084601011867 y final -8.5410368751391008146 8.5410368751391008146 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3963453084601011867 7.3963453084601011867 y final -8.5410368751391008146 8.5410368751391008146 z final -5.3522549518867963414 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3963453084601011867 7.3963453084601011867 y final -8.5410368751391008146 8.5410368751391008146 z final -5.3522549518867963414 5.3522549518867963414 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3963453084601011867 7.3963453084601011867 y final -8.5410368751391008146 8.5410368751391008146 z final -5.3522549518867963414 5.3522549518867963414 xy final 0.0015245110255199727321 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3963453084601011867 7.3963453084601011867 y final -8.5410368751391008146 8.5410368751391008146 z final -5.3522549518867963414 5.3522549518867963414 xy final 0.0015245110255199727321 xz final 0.00049527446764692094512 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3963453084601011867 7.3963453084601011867 y final -8.5410368751391008146 8.5410368751391008146 z final -5.3522549518867963414 5.3522549518867963414 xy final 0.0015245110255199727321 xz final 0.00049527446764692094512 yz final -0.00015394190744121350237 remap Changing box ... triclinic box = (-7.3963453 -8.5389085 -5.3509212) to (7.3963453 8.5389085 5.3509212) with tilt (0.0015241311 0.00049515105 -0.00015390355) triclinic box = (-7.3963453 -8.5410369 -5.3509212) to (7.3963453 8.5410369 5.3509212) with tilt (0.0015241311 0.00049515105 -0.00015390355) triclinic box = (-7.3963453 -8.5410369 -5.352255) to (7.3963453 8.5410369 5.352255) with tilt (0.0015241311 0.00049515105 -0.00015390355) triclinic box = (-7.3963453 -8.5410369 -5.352255) to (7.3963453 8.5410369 5.352255) with tilt (0.001524511 0.00049515105 -0.00015390355) triclinic box = (-7.3963453 -8.5410369 -5.352255) to (7.3963453 8.5410369 5.352255) with tilt (0.001524511 0.00049527447 -0.00015390355) triclinic box = (-7.3963453 -8.5410369 -5.352255) to (7.3963453 8.5410369 5.352255) with tilt (0.001524511 0.00049527447 -0.00015394191) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29152843 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022443225 estimated relative force accuracy = 6.7587106e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 397 0.063594992 -3.8314268 -10372.254 -10416.967 -12485 -34.98326 -20.410964 2.437475 -88.354801 -10236.619 -10280.747 -12321.737 -34.525793 -20.144055 2.4056008 Loop time of 6.71e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97536 ave 97536 max 97536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97536 Ave neighs/atom = 451.55556 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3981884047243582359 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3981884047243582359 7.3981884047243582359 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3981884047243582359 7.3981884047243582359 y final -8.5431652172460381678 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3981884047243582359 7.3981884047243582359 y final -8.5431652172460381678 8.5431652172460381678 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3981884047243582359 7.3981884047243582359 y final -8.5431652172460381678 8.5431652172460381678 z final -5.3535886810051342977 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3981884047243582359 7.3981884047243582359 y final -8.5431652172460381678 8.5431652172460381678 z final -5.3535886810051342977 5.3535886810051342977 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3981884047243582359 7.3981884047243582359 y final -8.5431652172460381678 8.5431652172460381678 z final -5.3535886810051342977 5.3535886810051342977 xy final 0.00152489091862376548 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3981884047243582359 7.3981884047243582359 y final -8.5431652172460381678 8.5431652172460381678 z final -5.3535886810051342977 5.3535886810051342977 xy final 0.00152489091862376548 xz final 0.00049539788515692514698 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.3981884047243582359 7.3981884047243582359 y final -8.5431652172460381678 8.5431652172460381678 z final -5.3535886810051342977 5.3535886810051342977 xy final 0.00152489091862376548 xz final 0.00049539788515692514698 yz final -0.00015398026824546001017 remap Changing box ... triclinic box = (-7.3981884 -8.5410369 -5.352255) to (7.3981884 8.5410369 5.352255) with tilt (0.001524511 0.00049527447 -0.00015394191) triclinic box = (-7.3981884 -8.5431652 -5.352255) to (7.3981884 8.5431652 5.352255) with tilt (0.001524511 0.00049527447 -0.00015394191) triclinic box = (-7.3981884 -8.5431652 -5.3535887) to (7.3981884 8.5431652 5.3535887) with tilt (0.001524511 0.00049527447 -0.00015394191) triclinic box = (-7.3981884 -8.5431652 -5.3535887) to (7.3981884 8.5431652 5.3535887) with tilt (0.0015248909 0.00049527447 -0.00015394191) triclinic box = (-7.3981884 -8.5431652 -5.3535887) to (7.3981884 8.5431652 5.3535887) with tilt (0.0015248909 0.00049539789 -0.00015394191) triclinic box = (-7.3981884 -8.5431652 -5.3535887) to (7.3981884 8.5431652 5.3535887) with tilt (0.0015248909 0.00049539789 -0.00015398027) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29151597 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022458571 estimated relative force accuracy = 6.7633318e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 397 0.068498619 -3.8313543 -11199.171 -11244.039 -13323.073 -35.111861 -20.42602 2.4431094 -88.35313 -11052.723 -11097.004 -13148.85 -34.652712 -20.158914 2.4111615 Loop time of 6.01e-07 on 1 procs for 0 steps with 216 atoms 166.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.01e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97488 ave 97488 max 97488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97488 Ave neighs/atom = 451.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4000315009886135087 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4000315009886135087 7.4000315009886135087 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4000315009886135087 7.4000315009886135087 y final -8.5452935593529755209 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4000315009886135087 7.4000315009886135087 y final -8.5452935593529755209 8.5452935593529755209 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4000315009886135087 7.4000315009886135087 y final -8.5452935593529755209 8.5452935593529755209 z final -5.3549224101234704776 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4000315009886135087 7.4000315009886135087 y final -8.5452935593529755209 8.5452935593529755209 z final -5.3549224101234704776 5.3549224101234704776 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4000315009886135087 7.4000315009886135087 y final -8.5452935593529755209 8.5452935593529755209 z final -5.3549224101234704776 5.3549224101234704776 xy final 0.001525270811727558011 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4000315009886135087 7.4000315009886135087 y final -8.5452935593529755209 8.5452935593529755209 z final -5.3549224101234704776 5.3549224101234704776 xy final 0.001525270811727558011 xz final 0.00049552130266692934885 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4000315009886135087 7.4000315009886135087 y final -8.5452935593529755209 8.5452935593529755209 z final -5.3549224101234704776 5.3549224101234704776 xy final 0.001525270811727558011 xz final 0.00049552130266692934885 yz final -0.00015401862904970649087 remap Changing box ... triclinic box = (-7.4000315 -8.5431652 -5.3535887) to (7.4000315 8.5431652 5.3535887) with tilt (0.0015248909 0.00049539789 -0.00015398027) triclinic box = (-7.4000315 -8.5452936 -5.3535887) to (7.4000315 8.5452936 5.3535887) with tilt (0.0015248909 0.00049539789 -0.00015398027) triclinic box = (-7.4000315 -8.5452936 -5.3549224) to (7.4000315 8.5452936 5.3549224) with tilt (0.0015248909 0.00049539789 -0.00015398027) triclinic box = (-7.4000315 -8.5452936 -5.3549224) to (7.4000315 8.5452936 5.3549224) with tilt (0.0015252708 0.00049539789 -0.00015398027) triclinic box = (-7.4000315 -8.5452936 -5.3549224) to (7.4000315 8.5452936 5.3549224) with tilt (0.0015252708 0.0004955213 -0.00015398027) triclinic box = (-7.4000315 -8.5452936 -5.3549224) to (7.4000315 8.5452936 5.3549224) with tilt (0.0015252708 0.0004955213 -0.00015401863) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29150352 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022473925 estimated relative force accuracy = 6.7679557e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 397 0.073403468 -3.8312804 -12027.441 -12072.312 -14159.961 -35.111328 -20.422742 2.4367593 -88.351425 -11870.162 -11914.446 -13974.795 -34.652186 -20.155679 2.4048944 Loop time of 6.72e-07 on 1 procs for 0 steps with 216 atoms 148.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.72e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97488 ave 97488 max 97488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97488 Ave neighs/atom = 451.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4018745972528705579 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4018745972528705579 7.4018745972528705579 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4018745972528705579 7.4018745972528705579 y final -8.5474219014599128741 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4018745972528705579 7.4018745972528705579 y final -8.5474219014599128741 8.5474219014599128741 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4018745972528705579 7.4018745972528705579 y final -8.5474219014599128741 8.5474219014599128741 z final -5.3562561392418084338 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4018745972528705579 7.4018745972528705579 y final -8.5474219014599128741 8.5474219014599128741 z final -5.3562561392418084338 5.3562561392418084338 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4018745972528705579 7.4018745972528705579 y final -8.5474219014599128741 8.5474219014599128741 z final -5.3562561392418084338 5.3562561392418084338 xy final 0.0015256507048313507589 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4018745972528705579 7.4018745972528705579 y final -8.5474219014599128741 8.5474219014599128741 z final -5.3562561392418084338 5.3562561392418084338 xy final 0.0015256507048313507589 xz final 0.00049564472017693355071 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4018745972528705579 7.4018745972528705579 y final -8.5474219014599128741 8.5474219014599128741 z final -5.3562561392418084338 5.3562561392418084338 xy final 0.0015256507048313507589 xz final 0.00049564472017693355071 yz final -0.00015405698985395302578 remap Changing box ... triclinic box = (-7.4018746 -8.5452936 -5.3549224) to (7.4018746 8.5452936 5.3549224) with tilt (0.0015252708 0.0004955213 -0.00015401863) triclinic box = (-7.4018746 -8.5474219 -5.3549224) to (7.4018746 8.5474219 5.3549224) with tilt (0.0015252708 0.0004955213 -0.00015401863) triclinic box = (-7.4018746 -8.5474219 -5.3562561) to (7.4018746 8.5474219 5.3562561) with tilt (0.0015252708 0.0004955213 -0.00015401863) triclinic box = (-7.4018746 -8.5474219 -5.3562561) to (7.4018746 8.5474219 5.3562561) with tilt (0.0015256507 0.0004955213 -0.00015401863) triclinic box = (-7.4018746 -8.5474219 -5.3562561) to (7.4018746 8.5474219 5.3562561) with tilt (0.0015256507 0.00049564472 -0.00015401863) triclinic box = (-7.4018746 -8.5474219 -5.3562561) to (7.4018746 8.5474219 5.3562561) with tilt (0.0015256507 0.00049564472 -0.00015405699) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29149107 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022489288 estimated relative force accuracy = 6.7725822e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 397 0.078308171 -3.8312031 -12855.007 -12899.884 -14996.369 -35.112098 -20.438343 2.4453965 -88.349642 -12686.906 -12731.196 -14800.266 -34.652947 -20.171077 2.4134187 Loop time of 6.91e-07 on 1 procs for 0 steps with 216 atoms 144.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97488 ave 97488 max 97488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97488 Ave neighs/atom = 451.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4037176935171267189 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4037176935171267189 7.4037176935171267189 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4037176935171267189 7.4037176935171267189 y final -8.5495502435668502272 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4037176935171267189 7.4037176935171267189 y final -8.5495502435668502272 8.5495502435668502272 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4037176935171267189 7.4037176935171267189 y final -8.5495502435668502272 8.5495502435668502272 z final -5.3575898683601455019 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4037176935171267189 7.4037176935171267189 y final -8.5495502435668502272 8.5495502435668502272 z final -5.3575898683601455019 5.3575898683601455019 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4037176935171267189 7.4037176935171267189 y final -8.5495502435668502272 8.5495502435668502272 z final -5.3575898683601455019 5.3575898683601455019 xy final 0.0015260305979351435068 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4037176935171267189 7.4037176935171267189 y final -8.5495502435668502272 8.5495502435668502272 z final -5.3575898683601455019 5.3575898683601455019 xy final 0.0015260305979351435068 xz final 0.00049576813768693786099 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4037176935171267189 7.4037176935171267189 y final -8.5495502435668502272 8.5495502435668502272 z final -5.3575898683601455019 5.3575898683601455019 xy final 0.0015260305979351435068 xz final 0.00049576813768693786099 yz final -0.00015409535065819953358 remap Changing box ... triclinic box = (-7.4037177 -8.5474219 -5.3562561) to (7.4037177 8.5474219 5.3562561) with tilt (0.0015256507 0.00049564472 -0.00015405699) triclinic box = (-7.4037177 -8.5495502 -5.3562561) to (7.4037177 8.5495502 5.3562561) with tilt (0.0015256507 0.00049564472 -0.00015405699) triclinic box = (-7.4037177 -8.5495502 -5.3575899) to (7.4037177 8.5495502 5.3575899) with tilt (0.0015256507 0.00049564472 -0.00015405699) triclinic box = (-7.4037177 -8.5495502 -5.3575899) to (7.4037177 8.5495502 5.3575899) with tilt (0.0015260306 0.00049564472 -0.00015405699) triclinic box = (-7.4037177 -8.5495502 -5.3575899) to (7.4037177 8.5495502 5.3575899) with tilt (0.0015260306 0.00049576814 -0.00015405699) triclinic box = (-7.4037177 -8.5495502 -5.3575899) to (7.4037177 8.5495502 5.3575899) with tilt (0.0015260306 0.00049576814 -0.00015409535) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29147862 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022504659 estimated relative force accuracy = 6.7772114e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 397 0.08321336 -3.8311211 -13681.863 -13726.74 -15831.801 -35.114402 -20.445492 2.4510557 -88.347752 -13502.949 -13547.239 -15624.773 -34.65522 -20.178132 2.4190039 Loop time of 5.81e-07 on 1 procs for 0 steps with 216 atoms 172.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97488 ave 97488 max 97488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97488 Ave neighs/atom = 451.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4055607897813819918 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4055607897813819918 7.4055607897813819918 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4055607897813819918 7.4055607897813819918 y final -8.551678585673785804 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4055607897813819918 7.4055607897813819918 y final -8.551678585673785804 8.551678585673785804 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4055607897813819918 7.4055607897813819918 y final -8.551678585673785804 8.551678585673785804 z final -5.3589235974784816818 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4055607897813819918 7.4055607897813819918 y final -8.551678585673785804 8.551678585673785804 z final -5.3589235974784816818 5.3589235974784816818 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4055607897813819918 7.4055607897813819918 y final -8.551678585673785804 8.551678585673785804 z final -5.3589235974784816818 5.3589235974784816818 xy final 0.0015264104910389360379 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4055607897813819918 7.4055607897813819918 y final -8.551678585673785804 8.551678585673785804 z final -5.3589235974784816818 5.3589235974784816818 xy final 0.0015264104910389360379 xz final 0.00049589155519694195443 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4055607897813819918 7.4055607897813819918 y final -8.551678585673785804 8.551678585673785804 z final -5.3589235974784816818 5.3589235974784816818 xy final 0.0015264104910389360379 xz final 0.00049589155519694195443 yz final -0.00015413371146244601428 remap Changing box ... triclinic box = (-7.4055608 -8.5495502 -5.3575899) to (7.4055608 8.5495502 5.3575899) with tilt (0.0015260306 0.00049576814 -0.00015409535) triclinic box = (-7.4055608 -8.5516786 -5.3575899) to (7.4055608 8.5516786 5.3575899) with tilt (0.0015260306 0.00049576814 -0.00015409535) triclinic box = (-7.4055608 -8.5516786 -5.3589236) to (7.4055608 8.5516786 5.3589236) with tilt (0.0015260306 0.00049576814 -0.00015409535) triclinic box = (-7.4055608 -8.5516786 -5.3589236) to (7.4055608 8.5516786 5.3589236) with tilt (0.0015264105 0.00049576814 -0.00015409535) triclinic box = (-7.4055608 -8.5516786 -5.3589236) to (7.4055608 8.5516786 5.3589236) with tilt (0.0015264105 0.00049589156 -0.00015409535) triclinic box = (-7.4055608 -8.5516786 -5.3589236) to (7.4055608 8.5516786 5.3589236) with tilt (0.0015264105 0.00049589156 -0.00015413371) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29146617 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0002252004 estimated relative force accuracy = 6.7818432e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 397 0.088118637 -3.8310349 -14507.843 -14552.733 -16666.433 -35.119225 -20.457711 2.4529532 -88.345763 -14318.128 -14362.431 -16448.491 -34.65998 -20.190191 2.4208766 Loop time of 6.81e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97344 ave 97344 max 97344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97344 Ave neighs/atom = 450.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.407403886045639041 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.407403886045639041 7.407403886045639041 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.407403886045639041 7.407403886045639041 y final -8.5538069277807249335 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.407403886045639041 7.407403886045639041 y final -8.5538069277807249335 8.5538069277807249335 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.407403886045639041 7.407403886045639041 y final -8.5538069277807249335 8.5538069277807249335 z final -5.3602573265968196381 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.407403886045639041 7.407403886045639041 y final -8.5538069277807249335 8.5538069277807249335 z final -5.3602573265968196381 5.3602573265968196381 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.407403886045639041 7.407403886045639041 y final -8.5538069277807249335 8.5538069277807249335 z final -5.3602573265968196381 5.3602573265968196381 xy final 0.0015267903841427287858 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.407403886045639041 7.407403886045639041 y final -8.5538069277807249335 8.5538069277807249335 z final -5.3602573265968196381 5.3602573265968196381 xy final 0.0015267903841427287858 xz final 0.00049601497270694626471 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.407403886045639041 7.407403886045639041 y final -8.5538069277807249335 8.5538069277807249335 z final -5.3602573265968196381 5.3602573265968196381 xy final 0.0015267903841427287858 xz final 0.00049601497270694626471 yz final -0.00015417207226669252208 remap Changing box ... triclinic box = (-7.4074039 -8.5516786 -5.3589236) to (7.4074039 8.5516786 5.3589236) with tilt (0.0015264105 0.00049589156 -0.00015413371) triclinic box = (-7.4074039 -8.5538069 -5.3589236) to (7.4074039 8.5538069 5.3589236) with tilt (0.0015264105 0.00049589156 -0.00015413371) triclinic box = (-7.4074039 -8.5538069 -5.3602573) to (7.4074039 8.5538069 5.3602573) with tilt (0.0015264105 0.00049589156 -0.00015413371) triclinic box = (-7.4074039 -8.5538069 -5.3602573) to (7.4074039 8.5538069 5.3602573) with tilt (0.0015267904 0.00049589156 -0.00015413371) triclinic box = (-7.4074039 -8.5538069 -5.3602573) to (7.4074039 8.5538069 5.3602573) with tilt (0.0015267904 0.00049601497 -0.00015413371) triclinic box = (-7.4074039 -8.5538069 -5.3602573) to (7.4074039 8.5538069 5.3602573) with tilt (0.0015267904 0.00049601497 -0.00015417207) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29145373 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022535429 estimated relative force accuracy = 6.7864776e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 397 0.093024452 -3.8309429 -15332.874 -15377.758 -17500.117 -35.111689 -20.453508 2.4468126 -88.343642 -15132.37 -15176.667 -17271.272 -34.652543 -20.186043 2.4148163 Loop time of 7.12e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97344 ave 97344 max 97344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97344 Ave neighs/atom = 450.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4092469823098943138 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4092469823098943138 7.4092469823098943138 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4092469823098943138 7.4092469823098943138 y final -8.5559352698876605103 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4092469823098943138 7.4092469823098943138 y final -8.5559352698876605103 8.5559352698876605103 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4092469823098943138 7.4092469823098943138 y final -8.5559352698876605103 8.5559352698876605103 z final -5.361591055715155818 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4092469823098943138 7.4092469823098943138 y final -8.5559352698876605103 8.5559352698876605103 z final -5.361591055715155818 5.361591055715155818 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4092469823098943138 7.4092469823098943138 y final -8.5559352698876605103 8.5559352698876605103 z final -5.361591055715155818 5.361591055715155818 xy final 0.0015271702772465213169 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4092469823098943138 7.4092469823098943138 y final -8.5559352698876605103 8.5559352698876605103 z final -5.361591055715155818 5.361591055715155818 xy final 0.0015271702772465213169 xz final 0.00049613839021695035816 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.4092469823098943138 7.4092469823098943138 y final -8.5559352698876605103 8.5559352698876605103 z final -5.361591055715155818 5.361591055715155818 xy final 0.0015271702772465213169 xz final 0.00049613839021695035816 yz final -0.00015421043307093900278 remap Changing box ... triclinic box = (-7.409247 -8.5538069 -5.3602573) to (7.409247 8.5538069 5.3602573) with tilt (0.0015267904 0.00049601497 -0.00015417207) triclinic box = (-7.409247 -8.5559353 -5.3602573) to (7.409247 8.5559353 5.3602573) with tilt (0.0015267904 0.00049601497 -0.00015417207) triclinic box = (-7.409247 -8.5559353 -5.3615911) to (7.409247 8.5559353 5.3615911) with tilt (0.0015267904 0.00049601497 -0.00015417207) triclinic box = (-7.409247 -8.5559353 -5.3615911) to (7.409247 8.5559353 5.3615911) with tilt (0.0015271703 0.00049601497 -0.00015417207) triclinic box = (-7.409247 -8.5559353 -5.3615911) to (7.409247 8.5559353 5.3615911) with tilt (0.0015271703 0.00049613839 -0.00015417207) triclinic box = (-7.409247 -8.5559353 -5.3615911) to (7.409247 8.5559353 5.3615911) with tilt (0.0015271703 0.00049613839 -0.00015421043) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29144128 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022550828 estimated relative force accuracy = 6.7911148e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 397 0.097930599 -3.8308458 -16157.085 -16201.995 -18332.963 -35.131883 -20.491133 2.4660318 -88.341403 -15945.804 -15990.125 -18093.227 -34.672473 -20.223176 2.4337842 Loop time of 6.61e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5702 ave 5702 max 5702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97200 ave 97200 max 97200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97200 Ave neighs/atom = 450 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(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 191.0672810736364795 found at scale 1 at step number 0 change_box all x final $(v_argminscale*v_xlo_orig) $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.3723850570247710934 $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.3723850570247710934 7.3723850570247710934 y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.3723850570247710934 7.3723850570247710934 y final -8.513368427748917 $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.3723850570247710934 7.3723850570247710934 y final -8.513368427748917 8.513368427748917 z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.3723850570247710934 7.3723850570247710934 y final -8.513368427748917 8.513368427748917 z final -5.3349164733484144563 $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.3723850570247710934 7.3723850570247710934 y final -8.513368427748917 8.513368427748917 z final -5.3349164733484144563 5.3349164733484144563 xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.3723850570247710934 7.3723850570247710934 y final -8.513368427748917 8.513368427748917 z final -5.3349164733484144563 5.3349164733484144563 xy final 0.0015195724151706680935 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.3723850570247710934 7.3723850570247710934 y final -8.513368427748917 8.513368427748917 z final -5.3349164733484144563 5.3349164733484144563 xy final 0.0015195724151706680935 xz final 0.00049367004001686610407 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.3723850570247710934 7.3723850570247710934 y final -8.513368427748917 8.513368427748917 z final -5.3349164733484144563 5.3349164733484144563 xy final 0.0015195724151706680935 xz final 0.00049367004001686610407 yz final -0.00015344321698600898226 remap Changing box ... triclinic box = (-7.3723851 -8.5559353 -5.3615911) to (7.3723851 8.5559353 5.3615911) with tilt (0.0015271703 0.00049613839 -0.00015421043) triclinic box = (-7.3723851 -8.5133684 -5.3615911) to (7.3723851 8.5133684 5.3615911) with tilt (0.0015271703 0.00049613839 -0.00015421043) triclinic box = (-7.3723851 -8.5133684 -5.3349165) to (7.3723851 8.5133684 5.3349165) with tilt (0.0015271703 0.00049613839 -0.00015421043) triclinic box = (-7.3723851 -8.5133684 -5.3349165) to (7.3723851 8.5133684 5.3349165) with tilt (0.0015195724 0.00049613839 -0.00015421043) triclinic box = (-7.3723851 -8.5133684 -5.3349165) to (7.3723851 8.5133684 5.3349165) with tilt (0.0015195724 0.00049367004 -0.00015421043) triclinic box = (-7.3723851 -8.5133684 -5.3349165) to (7.3723851 8.5133684 5.3349165) with tilt (0.0015195724 0.00049367004 -0.00015344322) # 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) = 0.2916904 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022244538 estimated relative force accuracy = 6.6988765e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 15.91 | 15.91 | 15.91 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 397 0 -3.8318641 486.3478 441.59423 -1508.7388 -35.054979 -20.298535 2.4013793 -88.364885 479.98796 435.81962 -1489.0094 -34.596575 -20.033096 2.3699771 409 0 -3.8318697 0.34489125 0.44661377 0.021614833 0.029477164 0.062765481 0.013777623 -88.365015 0.34038119 0.44077352 0.021332182 0.029091699 0.061944713 0.013597457 Loop time of 0.0816524 on 1 procs for 12 steps with 216 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 = -88.364885428462 -88.365015273812 -88.365015273812 Force two-norm initial, final = 63.457359 0.004415465 Force max component initial, final = 58.17122 0.0039939847 Final line search alpha, max atom move = 0.01245469 4.9743841e-05 Iterations, force evaluations = 12 17 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036637 | 0.036637 | 0.036637 | 0.0 | 44.87 Bond | 0.0014613 | 0.0014613 | 0.0014613 | 0.0 | 1.79 Kspace | 0.015391 | 0.015391 | 0.015391 | 0.0 | 18.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00036338 | 0.00036338 | 0.00036338 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8356e-05 | 1.8356e-05 | 1.8356e-05 | 0.0 | 0.02 Other | | 0.02778 | | | 34.02 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98496 ave 98496 max 98496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98496 Ave neighs/atom = 456 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 unfix 2 min_style fire min_modify integrator verlet tmax 2.0 tmin 0.0 minimize 0.0 $(v_ftol*v__u_force) 10000 700000 minimize 0.0 0.2306054801206949556 10000 700000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29169528 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022237083 estimated relative force accuracy = 6.6966314e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 409 0.015648111 -3.8318697 -0.041151272 0.023962272 -0.0062875527 0.0051652839 0.0749141 0.0056952033 -88.365015 -0.040613148 0.023648923 -0.0062053321 0.0050977389 0.073934468 0.0056207287 458 0.00074319726 -3.8318717 82.966167 60.557319 -434.99586 -17.915765 -11.879459 3.2518028 -88.365061 81.88124 59.765427 -429.30753 -17.681486 -11.724114 3.2092798 Loop time of 0.151226 on 1 procs for 49 steps with 216 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 = -88.3650152846064 -88.3650610689556 -88.365061321838 Force two-norm initial, final = 4.685501 0.21738991 Force max component initial, final = 0.36085401 0.017138536 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 49 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10314 | 0.10314 | 0.10314 | 0.0 | 68.20 Bond | 0.0036776 | 0.0036776 | 0.0036776 | 0.0 | 2.43 Kspace | 0.043025 | 0.043025 | 0.043025 | 0.0 | 28.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010302 | 0.0010302 | 0.0010302 | 0.0 | 0.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003519 | | | 0.23 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98496 ave 98496 max 98496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98496 Ave neighs/atom = 456 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 if "(${fmax_eVperA}<${ftol}) && ($(abs(v_pxx_bar))<${stol}) && ($(abs(v_pyy_bar))<${stol}) && ($(abs(v_pzz_bar))<${stol}) && ($(abs(v_pxy_bar))<${stol}) && ($(abs(v_pxz_bar))<${stol}) && ($(abs(v_pyz_bar))<${stol})" then "jump SELF break" jump SELF break print "======================================" ====================================== print "Relaxed a = (${delx_A}, 0.0, 0.0) Angstrom" Relaxed a = (14.7496612874002, 0.0, 0.0) Angstrom print "Relaxed b = (${xy_A}, ${dely_A}, 0.0) Angstrom" Relaxed b = (0.00098776237791841, 17.032032999809, 0.0) Angstrom print "Relaxed c = (${xz_A}, ${yz_A}, ${delz_A}) Angstrom" Relaxed c = (0.000349221970090293, -0.000148944419873638, 10.6612325032553) Angstrom print "Energy per atom = ${E_eV} eV/atom" Energy per atom = -3.83187170034247 eV/atom print "======================================" ====================================== print "${delx_A}" file ${resultsfile} print "${delx_A}" file output/lammps_results0.txt 14.7496612874002 print "${dely_A}" append ${resultsfile} print "${dely_A}" append output/lammps_results0.txt 17.032032999809 print "${delz_A}" append ${resultsfile} print "${delz_A}" append output/lammps_results0.txt 10.6612325032553 print "${xy_A}" append ${resultsfile} print "${xy_A}" append output/lammps_results0.txt 0.00098776237791841 print "${xz_A}" append ${resultsfile} print "${xz_A}" append output/lammps_results0.txt 0.000349221970090293 print "${yz_A}" append ${resultsfile} print "${yz_A}" append output/lammps_results0.txt -0.000148944419873638 print "${E_eV}" append ${resultsfile} print "${E_eV}" append output/lammps_results0.txt -3.83187170034247 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) = 0.29169528 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022237083 estimated relative force accuracy = 6.6966314e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Total wall time: 0:00:04