# 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_396348672999_000-and-SM_232384752957_000-1709929878/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_396348672999_000-and-SM_232384752957_000-1709929878/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 = (-4.2962 -2.4804 -6.7995) to (4.2962 2.4804 6.7995) 1 by 1 by 1 MPI processor grid reading atom labelmap ... reading atoms ... 60 atoms Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 0 = max # of 1-2 neighbors 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 1 = max # of special neighbors special bonds CPU = 0.000 seconds read_data CPU = 0.005 seconds change_box all triclinic Changing box ... triclinic box = (-4.2962 -2.4804 -6.7995) to (4.2962 2.4804 6.7995) 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 60 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 60==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 60==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 $(count(sm_charged))>0 then "special_bonds lj/coul 0 0 1" if 60>0 then "special_bonds lj/coul 0 0 1" special_bonds lj/coul 0 0 1 Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 1 special bond factors coul: 0 0 1 0 = max # of 1-2 neighbors 0 = max # of 1-3 neighbors 1 = max # of special neighbors special bonds CPU = 0.000 seconds if (${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)&&(60>0) then "kspace_modify slab 3.0" pair_modify mix arithmetic include /tmp/kim-shared-library-parameter-file-directory-XXXXXXntrBip/iff.lammps if """ $(is_typelabel(atom,IAY1)) """ then """ mass IAY1 26.981539 """ """ pair_coeff IAY1 IAY1 0.050000000000000 3.741774616189425 """ if """ $(is_typelabel(atom,IAY2)) """ then """ mass IAY2 26.981539 """ """ pair_coeff IAY2 IAY2 0.050000000000000 3.741774616189425 """ if """ $(is_typelabel(atom,IMY1)) """ then """ mass IMY1 24.305000 """ """ pair_coeff IMY1 IMY1 0.050000000000000 3.741774616189425 """ if """ $(is_typelabel(atom,IHOK)) """ then """ mass IHOK 1.008000 """ """ pair_coeff IHOK IHOK 0.015000000000000 0.966625109182268 """ if """ $(is_typelabel(atom,IHOY)) """ then """ mass IHOY 1.008000 """ """ pair_coeff IHOY IHOY 0.015000000000000 0.966625109182268 """ if """ $(is_typelabel(atom,IOY1)) """ then """ mass IOY1 15.999400 """ """ pair_coeff IOY1 IOY1 0.025000000000000 3.118145513491188 """ if """ $(is_typelabel(atom,IOY2)) """ then """ mass IOY2 15.999400 """ """ pair_coeff IOY2 IOY2 0.025000000000000 3.118145513491188 """ if """ $(is_typelabel(atom,IOY3)) """ then """ mass IOY3 15.999400 """ """ pair_coeff IOY3 IOY3 0.025000000000000 3.118145513491188 """ if """ $(is_typelabel(atom,IOY4)) """ then """ mass IOY4 15.999400 """ """ pair_coeff IOY4 IOY4 0.025000000000000 3.118145513491188 """ if """ $(is_typelabel(atom,IOY5)) """ then """ mass IOY5 15.999400 """ """ pair_coeff IOY5 IOY5 0.025000000000000 3.118145513491188 """ if """ $(is_typelabel(atom,IOY6)) """ then """ mass IOY6 15.999400 """ """ pair_coeff IOY6 IOY6 0.025000000000000 3.118145513491188 """ if """ $(is_typelabel(atom,IOY7)) """ then """ mass IOY7 15.999400 """ """ pair_coeff IOY7 IOY7 0.025000000000000 3.118145513491188 """ if """ $(is_typelabel(atom,IOY8)) """ then """ mass IOY8 15.999400 """ """ pair_coeff IOY8 IOY8 0.025000000000000 3.118145513491188 """ if """ $(is_typelabel(atom,IOY9)) """ then """ mass IOY9 15.999400 """ """ pair_coeff IOY9 IOY9 0.025000000000000 3.118145513491188 """ if """ $(is_typelabel(atom,ISY1)) """ then """ mass ISY1 28.086000 """ """ pair_coeff ISY1 ISY1 0.050000000000000 3.563594872561357 """ if """ $(is_typelabel(atom,ISY2)) """ then """ mass ISY2 28.086000 """ """ pair_coeff ISY2 ISY2 0.050000000000000 3.563594872561357 """ if """ $(is_typelabel(atom,IAYT1)) """ then """ mass IAYT1 26.981539 """ """ pair_coeff IAYT1 IAYT1 0.050000000000000 3.741774616189425 """ if """ $(is_typelabel(atom,IAYT2)) """ then """ mass IAYT2 26.981539 """ """ pair_coeff IAYT2 IAYT2 0.050000000000000 3.741774616189425 """ if """ $(is_typelabel(atom,IK_CM)) """ then """ mass IK_CM 39.102000 """ """ pair_coeff IK_CM IK_CM 0.200000000000000 3.385415128933289 """ if """ $(is_typelabel(atom,IAC1)) """ then """ mass IAC1 26.981530 """ """ pair_coeff IAC1 IAC1 0.500000000000000 4.098134103445561 """ if """ $(is_typelabel(atom,IAC2)) """ then """ mass IAC2 26.981530 """ """ pair_coeff IAC2 IAC2 0.500000000000000 4.098134103445561 """ if """ $(is_typelabel(atom,ISC1)) """ then """ mass ISC1 28.086000 """ """ pair_coeff ISC1 ISC1 0.470000000000000 4.009044231631527 """ if """ $(is_typelabel(atom,ISC2)) """ then """ mass ISC2 28.086000 """ """ pair_coeff ISC2 ISC2 0.470000000000000 4.009044231631527 """ if """ $(is_typelabel(atom,ISC3)) """ then """ mass ISC3 28.086000 """ """ pair_coeff ISC3 ISC3 0.470000000000000 4.009044231631527 """ if """ $(is_typelabel(atom,ISC4)) """ then """ mass ISC4 28.086000 """ """ pair_coeff ISC4 ISC4 0.093000000000000 3.697229680282408 """ if """ $(is_typelabel(atom,ICA_S)) """ then """ mass ICA_S 40.080000 """ """ pair_coeff ICA_S ICA_S 0.280000000000000 2.984510705770137 """ if """ $(is_typelabel(atom,ICA_A)) """ then """ mass ICA_A 40.080000 """ """ pair_coeff ICA_A ICA_A 0.150000000000000 2.939965769863119 """ if """ $(is_typelabel(atom,ICA_G)) """ then """ mass ICA_G 40.080000 """ """ pair_coeff ICA_G ICA_G 0.220000000000000 2.761786026235052 """ 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 """ 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 """ 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 """ mass OCR1 15.999400 pair_coeff OCR1 OCR1 0.200000000000000 3.064691590402767 if """ $(is_typelabel(atom,FEO1)) """ then """ mass FEO1 55.847000 """ """ pair_coeff FEO1 FEO1 0.200000000000000 1.808524397824889 """ if """ $(is_typelabel(atom,OFE1)) """ then """ mass OFE1 15.999400 """ """ pair_coeff OFE1 OFE1 0.200000000000000 3.100327539128381 """ if """ $(is_typelabel(atom,CAO1)) """ then """ mass CAO1 40.080000 """ """ pair_coeff CAO1 CAO1 0.300000000000000 2.583606282606984 """ if """ $(is_typelabel(atom,OCA1)) """ then """ mass OCA1 15.999400 """ """ pair_coeff OCA1 OCA1 0.250000000000000 2.984510705770137 """ if """ $(is_typelabel(atom,MGO1)) """ then """ mass MGO1 24.305000 """ """ pair_coeff MGO1 MGO1 0.400000000000000 1.692707564466644 """ if """ $(is_typelabel(atom,OMG1)) """ then """ mass OMG1 15.999400 """ """ pair_coeff OMG1 OMG1 0.300000000000000 2.984510705770137 """ if """ $(is_typelabel(atom,NIO1)) """ then """ mass NIO1 58.710000 """ """ pair_coeff NIO1 NIO1 0.350000000000000 1.665980602922434 """ if """ $(is_typelabel(atom,ONI1)) """ then """ mass ONI1 15.999400 """ """ pair_coeff ONI1 ONI1 0.400000000000000 2.957783744225926 """ if """ $(is_typelabel(atom,CAO2)) """ then """ mass CAO2 40.080000 """ """ pair_coeff CAO2 CAO2 0.200000000000000 2.637060205695404 """ if """ $(is_typelabel(atom,OCA2)) """ then """ mass OCA2 15.999400 """ """ pair_coeff OCA2 OCA2 0.250000000000000 3.198326398123818 """ if """ $(is_typelabel(atom,NIO2)) """ then """ mass NIO2 58.710000 """ """ pair_coeff NIO2 NIO2 0.300000000000000 1.728343513192258 """ if """ $(is_typelabel(atom,ONI2)) """ then """ mass ONI2 15.999400 """ """ pair_coeff ONI2 ONI2 0.250000000000000 3.064691590402767 """ if """ $(is_typelabel(atom,MGO2)) """ then """ mass MGO2 24.305000 """ """ pair_coeff MGO2 MGO2 0.300000000000000 1.728343513192258 """ if """ $(is_typelabel(atom,OMG2)) """ then """ mass OMG2 15.999400 """ """ pair_coeff OMG2 OMG2 0.250000000000000 3.127054500672591 """ if """ $(is_typelabel(atom,ICG1)) """ then """ mass ICG1 10.011150 """ """ pair_coeff ICG1 ICG1 0.069000000000000 3.429960064840306 """ if """ $(is_typelabel(atom,ICGE)) """ then """ mass ICGE 1.000000 """ """ pair_coeff ICGE ICGE 0.000000000000000 0.001781797436281 """ if """ $(is_typelabel(atom,IW1)) """ then """ mass IW1 183.840000 """ """ pair_coeff IW1 IW1 0.052000000000000 4.365403718887663 """ if """ $(is_typelabel(atom,IW2)) """ then """ mass IW2 183.840000 """ """ pair_coeff IW2 IW2 0.052000000000000 4.365403718887663 """ if """ $(is_typelabel(atom,ISW1)) """ then """ mass ISW1 32.060000 """ """ pair_coeff ISW1 ISW1 0.370000000000000 3.296325257119256 """ if """ $(is_typelabel(atom,ISW2)) """ then """ mass ISW2 32.060000 """ """ pair_coeff ISW2 ISW2 0.370000000000000 3.296325257119256 """ if """ $(is_typelabel(atom,ISW3)) """ then """ mass ISW3 32.060000 """ """ pair_coeff ISW3 ISW3 0.370000000000000 3.296325257119256 """ if """ $(is_typelabel(atom,ISW4)) """ then """ mass ISW4 32.060000 """ """ pair_coeff ISW4 ISW4 0.370000000000000 3.296325257119256 """ if """ $(is_typelabel(atom,LI)) """ then """ mass LI 6.941000 """ """ pair_coeff LI LI 0.035000000000000 1.541254782382787 """ if """ $(is_typelabel(atom,COO)) """ then """ mass COO 58.933200 """ """ pair_coeff COO COO 0.040000000000000 4.009044231631527 """ if """ $(is_typelabel(atom,OCO1)) """ then """ mass OCO1 15.999400 """ """ pair_coeff OCO1 OCO1 0.210000000000000 2.984510705770137 """ if """ $(is_typelabel(atom,OCO2)) """ then """ mass OCO2 15.999400 """ """ pair_coeff OCO2 OCO2 0.210000000000000 2.984510705770137 """ if """ $(is_typelabel(atom,H2G)) """ then """ mass H2G 2.016000 """ """ pair_coeff H2G H2G 0.015300000000000 2.599642459533510 """ if """ $(is_typelabel(atom,N2G)) """ then """ mass N2G 28.014000 """ """ pair_coeff N2G N2G 0.079700000000000 3.219707967359186 """ if """ $(is_typelabel(atom,O2G)) """ then """ mass O2G 31.998800 """ """ pair_coeff O2G O2G 0.104700000000000 2.937293073708699 """ if """ $(is_typelabel(bond,IAY1-IOY4)) """ then """ bond_coeff IAY1-IOY4 430.000000000000000 2.041200000000000 """ if """ $(is_typelabel(bond,IOY4-IAY1)) """ then """ bond_coeff IOY4-IAY1 430.000000000000000 2.041200000000000 """ if """ $(is_typelabel(bond,IAY1-IOY5)) """ then """ bond_coeff IAY1-IOY5 430.000000000000000 2.023400000000000 """ if """ $(is_typelabel(bond,IOY5-IAY1)) """ then """ bond_coeff IOY5-IAY1 430.000000000000000 2.023400000000000 """ if """ $(is_typelabel(bond,IAY1-IOY6)) """ then """ bond_coeff IAY1-IOY6 430.000000000000000 2.017000000000000 """ if """ $(is_typelabel(bond,IOY6-IAY1)) """ then """ bond_coeff IOY6-IAY1 430.000000000000000 2.017000000000000 """ if """ $(is_typelabel(bond,IAY1-IOY7)) """ then """ bond_coeff IAY1-IOY7 430.000000000000000 2.021200000000000 """ if """ $(is_typelabel(bond,IOY7-IAY1)) """ then """ bond_coeff IOY7-IAY1 430.000000000000000 2.021200000000000 """ if """ $(is_typelabel(bond,IAY1-IOY8)) """ then """ bond_coeff IAY1-IOY8 430.000000000000000 2.043300000000000 """ if """ $(is_typelabel(bond,IOY8-IAY1)) """ then """ bond_coeff IOY8-IAY1 430.000000000000000 2.043300000000000 """ if """ $(is_typelabel(bond,IAY1-IOY9)) """ then """ bond_coeff IAY1-IOY9 430.000000000000000 2.012800000000000 """ if """ $(is_typelabel(bond,IOY9-IAY1)) """ then """ bond_coeff IOY9-IAY1 430.000000000000000 2.012800000000000 """ if """ $(is_typelabel(bond,IMY1-IOY4)) """ then """ bond_coeff IMY1-IOY4 430.000000000000000 2.041200000000000 """ if """ $(is_typelabel(bond,IOY4-IMY1)) """ then """ bond_coeff IOY4-IMY1 430.000000000000000 2.041200000000000 """ if """ $(is_typelabel(bond,IMY1-IOY5)) """ then """ bond_coeff IMY1-IOY5 430.000000000000000 2.023400000000000 """ if """ $(is_typelabel(bond,IOY5-IMY1)) """ then """ bond_coeff IOY5-IMY1 430.000000000000000 2.023400000000000 """ if """ $(is_typelabel(bond,IMY1-IOY6)) """ then """ bond_coeff IMY1-IOY6 430.000000000000000 2.017000000000000 """ if """ $(is_typelabel(bond,IOY6-IMY1)) """ then """ bond_coeff IOY6-IMY1 430.000000000000000 2.017000000000000 """ if """ $(is_typelabel(bond,IMY1-IOY7)) """ then """ bond_coeff IMY1-IOY7 430.000000000000000 2.021200000000000 """ if """ $(is_typelabel(bond,IOY7-IMY1)) """ then """ bond_coeff IOY7-IMY1 430.000000000000000 2.021200000000000 """ if """ $(is_typelabel(bond,IMY1-IOY8)) """ then """ bond_coeff IMY1-IOY8 430.000000000000000 2.043300000000000 """ if """ $(is_typelabel(bond,IOY8-IMY1)) """ then """ bond_coeff IOY8-IMY1 430.000000000000000 2.043300000000000 """ if """ $(is_typelabel(bond,IMY1-IOY9)) """ then """ bond_coeff IMY1-IOY9 430.000000000000000 2.012800000000000 """ if """ $(is_typelabel(bond,IOY9-IMY1)) """ then """ bond_coeff IOY9-IMY1 430.000000000000000 2.012800000000000 """ if """ $(is_typelabel(bond,IAYT1-IOY1)) """ then """ bond_coeff IAYT1-IOY1 430.000000000000000 1.726200000000000 """ if """ $(is_typelabel(bond,IOY1-IAYT1)) """ then """ bond_coeff IOY1-IAYT1 430.000000000000000 1.726200000000000 """ if """ $(is_typelabel(bond,IAYT1-IOY2)) """ then """ bond_coeff IAYT1-IOY2 430.000000000000000 1.716700000000000 """ if """ $(is_typelabel(bond,IOY2-IAYT1)) """ then """ bond_coeff IOY2-IAYT1 430.000000000000000 1.716700000000000 """ if """ $(is_typelabel(bond,IAYT1-IOY3)) """ then """ bond_coeff IAYT1-IOY3 430.000000000000000 1.743000000000000 """ if """ $(is_typelabel(bond,IOY3-IAYT1)) """ then """ bond_coeff IOY3-IAYT1 430.000000000000000 1.743000000000000 """ if """ $(is_typelabel(bond,IAYT1-IOY4)) """ then """ bond_coeff IAYT1-IOY4 430.000000000000000 1.731500000000000 """ if """ $(is_typelabel(bond,IOY4-IAYT1)) """ then """ bond_coeff IOY4-IAYT1 430.000000000000000 1.731500000000000 """ if """ $(is_typelabel(bond,IAYT1-IOY7)) """ then """ bond_coeff IAYT1-IOY7 430.000000000000000 1.731500000000000 """ if """ $(is_typelabel(bond,IOY7-IAYT1)) """ then """ bond_coeff IOY7-IAYT1 430.000000000000000 1.731500000000000 """ if """ $(is_typelabel(bond,IAYT1-IOC24)) """ then """ bond_coeff IAYT1-IOC24 285.000000000000000 1.680000000000000 """ if """ $(is_typelabel(bond,IOC24-IAYT1)) """ then """ bond_coeff IOC24-IAYT1 285.000000000000000 1.680000000000000 """ if """ $(is_typelabel(bond,IAY2-IOY4)) """ then """ bond_coeff IAY2-IOY4 430.000000000000000 2.021200000000000 """ if """ $(is_typelabel(bond,IOY4-IAY2)) """ then """ bond_coeff IOY4-IAY2 430.000000000000000 2.021200000000000 """ if """ $(is_typelabel(bond,IAY2-IOY5)) """ then """ bond_coeff IAY2-IOY5 430.000000000000000 2.043300000000000 """ if """ $(is_typelabel(bond,IOY5-IAY2)) """ then """ bond_coeff IOY5-IAY2 430.000000000000000 2.043300000000000 """ if """ $(is_typelabel(bond,IAY2-IOY6)) """ then """ bond_coeff IAY2-IOY6 430.000000000000000 2.012800000000000 """ if """ $(is_typelabel(bond,IOY6-IAY2)) """ then """ bond_coeff IOY6-IAY2 430.000000000000000 2.012800000000000 """ if """ $(is_typelabel(bond,IAY2-IOY7)) """ then """ bond_coeff IAY2-IOY7 430.000000000000000 2.041200000000000 """ if """ $(is_typelabel(bond,IOY7-IAY2)) """ then """ bond_coeff IOY7-IAY2 430.000000000000000 2.041200000000000 """ if """ $(is_typelabel(bond,IAY2-IOY8)) """ then """ bond_coeff IAY2-IOY8 430.000000000000000 2.023400000000000 """ if """ $(is_typelabel(bond,IOY8-IAY2)) """ then """ bond_coeff IOY8-IAY2 430.000000000000000 2.023400000000000 """ if """ $(is_typelabel(bond,IAY2-IOY9)) """ then """ bond_coeff IAY2-IOY9 430.000000000000000 2.017000000000000 """ if """ $(is_typelabel(bond,IOY9-IAY2)) """ then """ bond_coeff IOY9-IAY2 430.000000000000000 2.017000000000000 """ if """ $(is_typelabel(bond,IAYT2-IOY1)) """ then """ bond_coeff IAYT2-IOY1 430.000000000000000 1.728300000000000 """ if """ $(is_typelabel(bond,IOY1-IAYT2)) """ then """ bond_coeff IOY1-IAYT2 430.000000000000000 1.728300000000000 """ if """ $(is_typelabel(bond,IAYT2-IOY2)) """ then """ bond_coeff IAYT2-IOY2 430.000000000000000 1.723000000000000 """ if """ $(is_typelabel(bond,IOY2-IAYT2)) """ then """ bond_coeff IOY2-IAYT2 430.000000000000000 1.723000000000000 """ if """ $(is_typelabel(bond,IAYT2-IOY3)) """ then """ bond_coeff IAYT2-IOY3 430.000000000000000 1.723000000000000 """ if """ $(is_typelabel(bond,IOY3-IAYT2)) """ then """ bond_coeff IOY3-IAYT2 430.000000000000000 1.723000000000000 """ if """ $(is_typelabel(bond,IAYT2-IOY5)) """ then """ bond_coeff IAYT2-IOY5 430.000000000000000 1.730400000000000 """ if """ $(is_typelabel(bond,IOY5-IAYT2)) """ then """ bond_coeff IOY5-IAYT2 430.000000000000000 1.730400000000000 """ if """ $(is_typelabel(bond,IAYT2-IOY8)) """ then """ bond_coeff IAYT2-IOY8 430.000000000000000 1.730400000000000 """ if """ $(is_typelabel(bond,IOY8-IAYT2)) """ then """ bond_coeff IOY8-IAYT2 430.000000000000000 1.730400000000000 """ if """ $(is_typelabel(bond,IAYT2-IOC24)) """ then """ bond_coeff IAYT2-IOC24 285.000000000000000 1.680000000000000 """ if """ $(is_typelabel(bond,IOC24-IAYT2)) """ then """ bond_coeff IOC24-IAYT2 285.000000000000000 1.680000000000000 """ if """ $(is_typelabel(bond,ISY1-IOY1)) """ then """ bond_coeff ISY1-IOY1 430.000000000000000 1.726200000000000 """ if """ $(is_typelabel(bond,IOY1-ISY1)) """ then """ bond_coeff IOY1-ISY1 430.000000000000000 1.726200000000000 """ if """ $(is_typelabel(bond,ISY1-IOY2)) """ then """ bond_coeff ISY1-IOY2 430.000000000000000 1.716700000000000 """ if """ $(is_typelabel(bond,IOY2-ISY1)) """ then """ bond_coeff IOY2-ISY1 430.000000000000000 1.716700000000000 """ if """ $(is_typelabel(bond,ISY1-IOY3)) """ then """ bond_coeff ISY1-IOY3 430.000000000000000 1.743000000000000 """ if """ $(is_typelabel(bond,IOY3-ISY1)) """ then """ bond_coeff IOY3-ISY1 430.000000000000000 1.743000000000000 """ if """ $(is_typelabel(bond,ISY1-IOY4)) """ then """ bond_coeff ISY1-IOY4 430.000000000000000 1.731500000000000 """ if """ $(is_typelabel(bond,IOY4-ISY1)) """ then """ bond_coeff IOY4-ISY1 430.000000000000000 1.731500000000000 """ if """ $(is_typelabel(bond,ISY1-IOY7)) """ then """ bond_coeff ISY1-IOY7 430.000000000000000 1.731500000000000 """ if """ $(is_typelabel(bond,IOY7-ISY1)) """ then """ bond_coeff IOY7-ISY1 430.000000000000000 1.731500000000000 """ if """ $(is_typelabel(bond,ISY1-IOC24)) """ then """ bond_coeff ISY1-IOC24 285.000000000000000 1.680000000000000 """ if """ $(is_typelabel(bond,IOC24-ISY1)) """ then """ bond_coeff IOC24-ISY1 285.000000000000000 1.680000000000000 """ if """ $(is_typelabel(bond,ISY2-IOY1)) """ then """ bond_coeff ISY2-IOY1 430.000000000000000 1.728300000000000 """ if """ $(is_typelabel(bond,IOY1-ISY2)) """ then """ bond_coeff IOY1-ISY2 430.000000000000000 1.728300000000000 """ if """ $(is_typelabel(bond,ISY2-IOY2)) """ then """ bond_coeff ISY2-IOY2 430.000000000000000 1.723000000000000 """ if """ $(is_typelabel(bond,IOY2-ISY2)) """ then """ bond_coeff IOY2-ISY2 430.000000000000000 1.723000000000000 """ if """ $(is_typelabel(bond,ISY2-IOY3)) """ then """ bond_coeff ISY2-IOY3 430.000000000000000 1.723000000000000 """ if """ $(is_typelabel(bond,IOY3-ISY2)) """ then """ bond_coeff IOY3-ISY2 430.000000000000000 1.723000000000000 """ if """ $(is_typelabel(bond,ISY2-IOY5)) """ then """ bond_coeff ISY2-IOY5 430.000000000000000 1.730400000000000 """ if """ $(is_typelabel(bond,IOY5-ISY2)) """ then """ bond_coeff IOY5-ISY2 430.000000000000000 1.730400000000000 """ if """ $(is_typelabel(bond,ISY2-IOY8)) """ then """ bond_coeff ISY2-IOY8 430.000000000000000 1.730400000000000 """ if """ $(is_typelabel(bond,IOY8-ISY2)) """ then """ bond_coeff IOY8-ISY2 430.000000000000000 1.730400000000000 """ if """ $(is_typelabel(bond,ISY2-IOC24)) """ then """ bond_coeff ISY2-IOC24 285.000000000000000 1.680000000000000 """ if """ $(is_typelabel(bond,IOC24-ISY2)) """ then """ bond_coeff IOC24-ISY2 285.000000000000000 1.680000000000000 """ if """ $(is_typelabel(bond,IOY1-IHOK)) """ then """ bond_coeff IOY1-IHOK 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IHOK-IOY1)) """ then """ bond_coeff IHOK-IOY1 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IOY4-IHOK)) """ then """ bond_coeff IOY4-IHOK 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IHOK-IOY4)) """ then """ bond_coeff IHOK-IOY4 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IOY4-IHOY)) """ then """ bond_coeff IOY4-IHOY 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IHOY-IOY4)) """ then """ bond_coeff IHOY-IOY4 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IOY5-IHOK)) """ then """ bond_coeff IOY5-IHOK 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IHOK-IOY5)) """ then """ bond_coeff IHOK-IOY5 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IOY6-IHOK)) """ then """ bond_coeff IOY6-IHOK 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IHOK-IOY6)) """ then """ bond_coeff IHOK-IOY6 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IOY6-IHOY)) """ then """ bond_coeff IOY6-IHOY 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IHOY-IOY6)) """ then """ bond_coeff IHOY-IOY6 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IOY7-IHOY)) """ then """ bond_coeff IOY7-IHOY 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IHOY-IOY7)) """ then """ bond_coeff IHOY-IOY7 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IOY9-IHOY)) """ then """ bond_coeff IOY9-IHOY 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IHOY-IOY9)) """ then """ bond_coeff IHOY-IOY9 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,ISC4-IOC23)) """ then """ bond_coeff ISC4-IOC23 285.000000000000000 1.680000000000000 """ if """ $(is_typelabel(bond,IOC23-ISC4)) """ then """ bond_coeff IOC23-ISC4 285.000000000000000 1.680000000000000 """ if """ $(is_typelabel(bond,ISC4-IOC24)) """ then """ bond_coeff ISC4-IOC24 285.000000000000000 1.680000000000000 """ if """ $(is_typelabel(bond,IOC24-ISC4)) """ then """ bond_coeff IOC24-ISC4 285.000000000000000 1.680000000000000 """ if """ $(is_typelabel(bond,IOC23-IHOY)) """ then """ bond_coeff IOC23-IHOY 495.000000000000000 0.945000000000000 """ if """ $(is_typelabel(bond,IHOY-IOC23)) """ then """ bond_coeff IHOY-IOC23 495.000000000000000 0.945000000000000 """ if """ $(is_typelabel(bond,IOC24-IHOY)) """ then """ bond_coeff IOC24-IHOY 495.000000000000000 0.945000000000000 """ if """ $(is_typelabel(bond,IHOY-IOC24)) """ then """ bond_coeff IHOY-IOC24 495.000000000000000 0.945000000000000 """ if """ $(is_typelabel(bond,IOY2-IHOK)) """ then """ bond_coeff IOY2-IHOK 495.000000000000000 1.060000000000000 """ if """ $(is_typelabel(bond,IHOK-IOY2)) """ then """ bond_coeff IHOK-IOY2 495.000000000000000 1.060000000000000 """ if """ $(is_typelabel(bond,IOY3-IHOK)) """ then """ bond_coeff IOY3-IHOK 495.000000000000000 1.060000000000000 """ if """ $(is_typelabel(bond,IHOK-IOY3)) """ then """ bond_coeff IHOK-IOY3 495.000000000000000 1.060000000000000 """ if """ $(is_typelabel(bond,IOY8-IHOK)) """ then """ bond_coeff IOY8-IHOK 495.000000000000000 1.060000000000000 """ if """ $(is_typelabel(bond,IHOK-IOY8)) """ then """ bond_coeff IHOK-IOY8 495.000000000000000 1.060000000000000 """ if """ $(is_typelabel(bond,IOY7-IHOK)) """ then """ bond_coeff IOY7-IHOK 495.000000000000000 1.060000000000000 """ if """ $(is_typelabel(bond,IHOK-IOY7)) """ then """ bond_coeff IHOK-IOY7 495.000000000000000 1.060000000000000 """ if """ $(is_typelabel(bond,IOY9-IHOK)) """ then """ bond_coeff IOY9-IHOK 495.000000000000000 1.060000000000000 """ if """ $(is_typelabel(bond,IHOK-IOY9)) """ then """ bond_coeff IHOK-IOY9 495.000000000000000 1.060000000000000 """ if """ $(is_typelabel(bond,IOY1-IHOY)) """ then """ bond_coeff IOY1-IHOY 430.000000000000000 0.930000000000000 """ if """ $(is_typelabel(bond,IHOY-IOY1)) """ then """ bond_coeff IHOY-IOY1 430.000000000000000 0.930000000000000 """ if """ $(is_typelabel(bond,IOY2-IHOY)) """ then """ bond_coeff IOY2-IHOY 430.000000000000000 0.930000000000000 """ if """ $(is_typelabel(bond,IHOY-IOY2)) """ then """ bond_coeff IHOY-IOY2 430.000000000000000 0.930000000000000 """ if """ $(is_typelabel(bond,IOY3-IHOY)) """ then """ bond_coeff IOY3-IHOY 430.000000000000000 0.930000000000000 """ if """ $(is_typelabel(bond,IHOY-IOY3)) """ then """ bond_coeff IHOY-IOY3 430.000000000000000 0.930000000000000 """ if """ $(is_typelabel(bond,ISC1-IOC1)) """ then """ bond_coeff ISC1-IOC1 250.000000000000000 1.680000000000000 """ if """ $(is_typelabel(bond,IOC1-ISC1)) """ then """ bond_coeff IOC1-ISC1 250.000000000000000 1.680000000000000 """ if """ $(is_typelabel(bond,ISC2-IOC12)) """ then """ bond_coeff ISC2-IOC12 430.000000000000000 1.690000000000000 """ if """ $(is_typelabel(bond,IOC12-ISC2)) """ then """ bond_coeff IOC12-ISC2 430.000000000000000 1.690000000000000 """ if """ $(is_typelabel(bond,ISC2-IOC13)) """ then """ bond_coeff ISC2-IOC13 430.000000000000000 1.620000000000000 """ if """ $(is_typelabel(bond,IOC13-ISC2)) """ then """ bond_coeff IOC13-ISC2 430.000000000000000 1.620000000000000 """ if """ $(is_typelabel(bond,ISC2-IOC14)) """ then """ bond_coeff ISC2-IOC14 430.000000000000000 1.688000000000000 """ if """ $(is_typelabel(bond,IOC14-ISC2)) """ then """ bond_coeff IOC14-ISC2 430.000000000000000 1.688000000000000 """ if """ $(is_typelabel(bond,ISC3-IOC12)) """ then """ bond_coeff ISC3-IOC12 430.000000000000000 1.690000000000000 """ if """ $(is_typelabel(bond,IOC12-ISC3)) """ then """ bond_coeff IOC12-ISC3 430.000000000000000 1.690000000000000 """ if """ $(is_typelabel(bond,ISC3-IOC13)) """ then """ bond_coeff ISC3-IOC13 430.000000000000000 1.620000000000000 """ if """ $(is_typelabel(bond,IOC13-ISC3)) """ then """ bond_coeff IOC13-ISC3 430.000000000000000 1.620000000000000 """ if """ $(is_typelabel(bond,ISC3-IOC14)) """ then """ bond_coeff ISC3-IOC14 430.000000000000000 1.688000000000000 """ if """ $(is_typelabel(bond,IOC14-ISC3)) """ then """ bond_coeff IOC14-ISC3 430.000000000000000 1.688000000000000 """ if """ $(is_typelabel(bond,IS_AN-IOC11)) """ then """ bond_coeff IS_AN-IOC11 550.000000000000000 1.500000000000000 """ if """ $(is_typelabel(bond,IOC11-IS_AN)) """ then """ bond_coeff IOC11-IS_AN 550.000000000000000 1.500000000000000 """ if """ $(is_typelabel(bond,IAC1-IOC3)) """ then """ bond_coeff IAC1-IOC3 180.000000000000000 1.980000000000000 """ if """ $(is_typelabel(bond,IOC3-IAC1)) """ then """ bond_coeff IOC3-IAC1 180.000000000000000 1.980000000000000 """ if """ $(is_typelabel(bond,IAC1-IOC4)) """ then """ bond_coeff IAC1-IOC4 180.000000000000000 1.810000000000000 """ if """ $(is_typelabel(bond,IOC4-IAC1)) """ then """ bond_coeff IOC4-IAC1 180.000000000000000 1.810000000000000 """ if """ $(is_typelabel(bond,IAC2-IOC5)) """ then """ bond_coeff IAC2-IOC5 350.000000000000000 2.020000000000000 """ if """ $(is_typelabel(bond,IOC5-IAC2)) """ then """ bond_coeff IOC5-IAC2 350.000000000000000 2.020000000000000 """ if """ $(is_typelabel(bond,IAC2-IOC6)) """ then """ bond_coeff IAC2-IOC6 350.000000000000000 2.020000000000000 """ if """ $(is_typelabel(bond,IOC6-IAC2)) """ then """ bond_coeff IOC6-IAC2 350.000000000000000 2.020000000000000 """ if """ $(is_typelabel(bond,IAC2-IOC7)) """ then """ bond_coeff IAC2-IOC7 350.000000000000000 2.020000000000000 """ if """ $(is_typelabel(bond,IOC7-IAC2)) """ then """ bond_coeff IOC7-IAC2 350.000000000000000 2.020000000000000 """ if """ $(is_typelabel(bond,IAC2-IOC8)) """ then """ bond_coeff IAC2-IOC8 350.000000000000000 2.020000000000000 """ if """ $(is_typelabel(bond,IOC8-IAC2)) """ then """ bond_coeff IOC8-IAC2 350.000000000000000 2.020000000000000 """ if """ $(is_typelabel(bond,IAC2-IOC9)) """ then """ bond_coeff IAC2-IOC9 350.000000000000000 2.020000000000000 """ if """ $(is_typelabel(bond,IOC9-IAC2)) """ then """ bond_coeff IOC9-IAC2 350.000000000000000 2.020000000000000 """ if """ $(is_typelabel(bond,IAC2-IOC10)) """ then """ bond_coeff IAC2-IOC10 350.000000000000000 2.020000000000000 """ if """ $(is_typelabel(bond,IOC10-IAC2)) """ then """ bond_coeff IOC10-IAC2 350.000000000000000 2.020000000000000 """ if """ $(is_typelabel(bond,IOC4-IHOC)) """ then """ bond_coeff IOC4-IHOC 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IHOC-IOC4)) """ then """ bond_coeff IHOC-IOC4 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IOC5-IHOC)) """ then """ bond_coeff IOC5-IHOC 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IHOC-IOC5)) """ then """ bond_coeff IHOC-IOC5 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IOC6-IHOC)) """ then """ bond_coeff IOC6-IHOC 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IHOC-IOC6)) """ then """ bond_coeff IHOC-IOC6 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IOC7-IHOC)) """ then """ bond_coeff IOC7-IHOC 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IHOC-IOC7)) """ then """ bond_coeff IHOC-IOC7 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IOC8-IHOC)) """ then """ bond_coeff IOC8-IHOC 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IHOC-IOC8)) """ then """ bond_coeff IHOC-IOC8 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IOC9-IHOC)) """ then """ bond_coeff IOC9-IHOC 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IHOC-IOC9)) """ then """ bond_coeff IHOC-IOC9 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IOC10-IHOC)) """ then """ bond_coeff IOC10-IHOC 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IHOC-IOC10)) """ then """ bond_coeff IHOC-IOC10 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IOC14-IHOY)) """ then """ bond_coeff IOC14-IHOY 495.000000000000000 0.945000000000000 """ if """ $(is_typelabel(bond,IHOY-IOC14)) """ then """ bond_coeff IHOY-IOC14 495.000000000000000 0.945000000000000 """ if """ $(is_typelabel(bond,IPAP-IOAP1)) """ then """ bond_coeff IPAP-IOAP1 430.000000000000000 1.570000000000000 """ if """ $(is_typelabel(bond,IOAP1-IPAP)) """ then """ bond_coeff IOAP1-IPAP 430.000000000000000 1.570000000000000 """ if """ $(is_typelabel(bond,IOAP1-IHOP)) """ then """ bond_coeff IOAP1-IHOP 500.000000000000000 0.940000000000000 """ if """ $(is_typelabel(bond,IHOP-IOAP1)) """ then """ bond_coeff IHOP-IOAP1 500.000000000000000 0.940000000000000 """ if """ $(is_typelabel(bond,IOAP2-IHOP)) """ then """ bond_coeff IOAP2-IHOP 500.000000000000000 0.940000000000000 """ if """ $(is_typelabel(bond,IHOP-IOAP2)) """ then """ bond_coeff IHOP-IOAP2 500.000000000000000 0.940000000000000 """ if """ $(is_typelabel(bond,ICPEO-IOPEO)) """ then """ bond_coeff ICPEO-IOPEO 273.199999999999989 1.400000000000000 """ if """ $(is_typelabel(bond,IOPEO-ICPEO)) """ then """ bond_coeff IOPEO-ICPEO 273.199999999999989 1.400000000000000 """ if """ $(is_typelabel(bond,ICPEO-ICPEO)) """ then """ bond_coeff ICPEO-ICPEO 322.715800000000002 1.526000000000000 """ if """ $(is_typelabel(bond,ICPEO-IHPEO)) """ then """ bond_coeff ICPEO-IHPEO 340.617500000000007 1.090000000000000 """ if """ $(is_typelabel(bond,IHPEO-ICPEO)) """ then """ bond_coeff IHPEO-ICPEO 340.617500000000007 1.090000000000000 """ if """ $(is_typelabel(bond,ISCS-IOCS)) """ then """ bond_coeff ISCS-IOCS 380.000000000000000 1.505000000000000 """ if """ $(is_typelabel(bond,IOCS-ISCS)) """ then """ bond_coeff IOCS-ISCS 380.000000000000000 1.505000000000000 """ if """ $(is_typelabel(bond,IO_SC-IH_SC)) """ then """ bond_coeff IO_SC-IH_SC 540.633600000000001 0.960000000000000 """ if """ $(is_typelabel(bond,IH_SC-IO_SC)) """ then """ bond_coeff IH_SC-IO_SC 540.633600000000001 0.960000000000000 """ if """ $(is_typelabel(bond,IO2_SC-IH1O)) """ then """ bond_coeff IO2_SC-IH1O 552.000000000000000 0.957200000000000 """ if """ $(is_typelabel(bond,IH1O-IO2_SC)) """ then """ bond_coeff IH1O-IO2_SC 552.000000000000000 0.957200000000000 """ if """ $(is_typelabel(bond,IOC12-IHOY)) """ then """ bond_coeff IOC12-IHOY 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IHOY-IOC12)) """ then """ bond_coeff IHOY-IOC12 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,ISM1-IMO1)) """ then """ bond_coeff ISM1-IMO1 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,IMO1-ISM1)) """ then """ bond_coeff IMO1-ISM1 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,ISM2-IMO1)) """ then """ bond_coeff ISM2-IMO1 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,IMO1-ISM2)) """ then """ bond_coeff IMO1-ISM2 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,ISM3-IMO1)) """ then """ bond_coeff ISM3-IMO1 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,IMO1-ISM3)) """ then """ bond_coeff IMO1-ISM3 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,ISM4-IMO1)) """ then """ bond_coeff ISM4-IMO1 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,IMO1-ISM4)) """ then """ bond_coeff IMO1-ISM4 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,ISM1-IMO2)) """ then """ bond_coeff ISM1-IMO2 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,IMO2-ISM1)) """ then """ bond_coeff IMO2-ISM1 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,ISM2-IMO2)) """ then """ bond_coeff ISM2-IMO2 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,IMO2-ISM2)) """ then """ bond_coeff IMO2-ISM2 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,ISM3-IMO2)) """ then """ bond_coeff ISM3-IMO2 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,IMO2-ISM3)) """ then """ bond_coeff IMO2-ISM3 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,ISM4-IMO2)) """ then """ bond_coeff ISM4-IMO2 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,IMO2-ISM4)) """ then """ bond_coeff IMO2-ISM4 118.000000000000000 2.390000000000000 """ if """ $(is_typelabel(bond,OCA2-IHOP)) """ then """ bond_coeff OCA2-IHOP 520.000000000000000 0.880000000000000 """ if """ $(is_typelabel(bond,IHOP-OCA2)) """ then """ bond_coeff IHOP-OCA2 520.000000000000000 0.880000000000000 """ if """ $(is_typelabel(bond,OMG2-IHOP)) """ then """ bond_coeff OMG2-IHOP 530.000000000000000 0.950000000000000 """ if """ $(is_typelabel(bond,IHOP-OMG2)) """ then """ bond_coeff IHOP-OMG2 530.000000000000000 0.950000000000000 """ if """ $(is_typelabel(bond,ONI2-IHOP)) """ then """ bond_coeff ONI2-IHOP 515.000000000000000 1.100000000000000 """ if """ $(is_typelabel(bond,IHOP-ONI2)) """ then """ bond_coeff IHOP-ONI2 515.000000000000000 1.100000000000000 """ if """ $(is_typelabel(bond,ICG1-ICG1)) """ then """ bond_coeff ICG1-ICG1 280.000000000000000 1.400000000000000 """ if """ $(is_typelabel(bond,ICG1-ICGE)) """ then """ bond_coeff ICG1-ICGE 400.000000000000000 0.600000000000000 """ if """ $(is_typelabel(bond,ICGE-ICG1)) """ then """ bond_coeff ICGE-ICG1 400.000000000000000 0.600000000000000 """ if """ $(is_typelabel(bond,ISW1-IW1)) """ then """ bond_coeff ISW1-IW1 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,IW1-ISW1)) """ then """ bond_coeff IW1-ISW1 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,ISW2-IW1)) """ then """ bond_coeff ISW2-IW1 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,IW1-ISW2)) """ then """ bond_coeff IW1-ISW2 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,ISW3-IW1)) """ then """ bond_coeff ISW3-IW1 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,IW1-ISW3)) """ then """ bond_coeff IW1-ISW3 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,ISW4-IW1)) """ then """ bond_coeff ISW4-IW1 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,IW1-ISW4)) """ then """ bond_coeff IW1-ISW4 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,ISW1-IW2)) """ then """ bond_coeff ISW1-IW2 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,IW2-ISW1)) """ then """ bond_coeff IW2-ISW1 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,ISW2-IW2)) """ then """ bond_coeff ISW2-IW2 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,IW2-ISW2)) """ then """ bond_coeff IW2-ISW2 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,ISW3-IW2)) """ then """ bond_coeff ISW3-IW2 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,IW2-ISW3)) """ then """ bond_coeff IW2-ISW3 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,ISW4-IW2)) """ then """ bond_coeff ISW4-IW2 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,IW2-ISW4)) """ then """ bond_coeff IW2-ISW4 185.000000000000000 2.415000000000000 """ if """ $(is_typelabel(bond,H2G-H2G)) """ then """ bond_coeff H2G-H2G 350.000000000000000 0.741400000000000 """ if """ $(is_typelabel(bond,N2G-N2G)) """ then """ bond_coeff N2G-N2G 1595.000000000000000 1.097700000000000 """ if """ $(is_typelabel(bond,O2G-O2G)) """ then """ bond_coeff O2G-O2G 820.200000000000045 1.207400000000000 """ if """ $(is_typelabel(bond,COO-OCO1)) """ then """ bond_coeff COO-OCO1 500.000000000000000 2.050000000000000 """ if """ $(is_typelabel(bond,OCO1-COO)) """ then """ bond_coeff OCO1-COO 500.000000000000000 2.050000000000000 """ if """ $(is_typelabel(bond,COO-OCO2)) """ then """ bond_coeff COO-OCO2 500.000000000000000 2.050000000000000 """ if """ $(is_typelabel(bond,OCO2-COO)) """ then """ bond_coeff OCO2-COO 500.000000000000000 2.050000000000000 """ if """ $(is_typelabel(angle,IAU-ST-AUL)) """ then """ angle_coeff IAU-ST-AUL 110.000000000000000 91.299999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,AUL-ST-IAU)) """ then """ angle_coeff AUL-ST-IAU 110.000000000000000 91.299999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ST-AUL-ST)) """ then """ angle_coeff ST-AUL-ST 110.000000000000000 172.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,AUL-ST-AUL)) """ then """ angle_coeff AUL-ST-AUL 110.000000000000000 100.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY4-IAY1)) """ then """ angle_coeff ISY1-IOY4-IAY1 170.000000000000000 127.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY4-ISY1)) """ then """ angle_coeff IAY1-IOY4-ISY1 170.000000000000000 127.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY4-IMY1)) """ then """ angle_coeff ISY1-IOY4-IMY1 170.000000000000000 127.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY4-ISY1)) """ then """ angle_coeff IMY1-IOY4-ISY1 170.000000000000000 127.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY4-IAY2)) """ then """ angle_coeff ISY1-IOY4-IAY2 170.000000000000000 123.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY4-ISY1)) """ then """ angle_coeff IAY2-IOY4-ISY1 170.000000000000000 123.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY7-IAY1)) """ then """ angle_coeff ISY1-IOY7-IAY1 170.000000000000000 123.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY7-ISY1)) """ then """ angle_coeff IAY1-IOY7-ISY1 170.000000000000000 123.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY7-IMY1)) """ then """ angle_coeff ISY1-IOY7-IMY1 170.000000000000000 123.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY7-ISY1)) """ then """ angle_coeff IMY1-IOY7-ISY1 170.000000000000000 123.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY7-IAY2)) """ then """ angle_coeff ISY1-IOY7-IAY2 170.000000000000000 127.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY7-ISY1)) """ then """ angle_coeff IAY2-IOY7-ISY1 170.000000000000000 127.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT1-IOY4-IAY1)) """ then """ angle_coeff IAYT1-IOY4-IAY1 170.000000000000000 127.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY4-IAYT1)) """ then """ angle_coeff IAY1-IOY4-IAYT1 170.000000000000000 127.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT1-IOY4-IMY1)) """ then """ angle_coeff IAYT1-IOY4-IMY1 170.000000000000000 127.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY4-IAYT1)) """ then """ angle_coeff IMY1-IOY4-IAYT1 170.000000000000000 127.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT1-IOY4-IAY2)) """ then """ angle_coeff IAYT1-IOY4-IAY2 170.000000000000000 123.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY4-IAYT1)) """ then """ angle_coeff IAY2-IOY4-IAYT1 170.000000000000000 123.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT1-IOY7-IAY1)) """ then """ angle_coeff IAYT1-IOY7-IAY1 170.000000000000000 123.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY7-IAYT1)) """ then """ angle_coeff IAY1-IOY7-IAYT1 170.000000000000000 123.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT1-IOY7-IMY1)) """ then """ angle_coeff IAYT1-IOY7-IMY1 170.000000000000000 123.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY7-IAYT1)) """ then """ angle_coeff IMY1-IOY7-IAYT1 170.000000000000000 123.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT1-IOY7-IAY2)) """ then """ angle_coeff IAYT1-IOY7-IAY2 170.000000000000000 127.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY7-IAYT1)) """ then """ angle_coeff IAY2-IOY7-IAYT1 170.000000000000000 127.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOY5-IAY1)) """ then """ angle_coeff ISY2-IOY5-IAY1 170.000000000000000 123.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY5-ISY2)) """ then """ angle_coeff IAY1-IOY5-ISY2 170.000000000000000 123.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOY5-IMY1)) """ then """ angle_coeff ISY2-IOY5-IMY1 170.000000000000000 123.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY5-ISY2)) """ then """ angle_coeff IMY1-IOY5-ISY2 170.000000000000000 123.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOY5-IAY2)) """ then """ angle_coeff ISY2-IOY5-IAY2 170.000000000000000 127.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY5-ISY2)) """ then """ angle_coeff IAY2-IOY5-ISY2 170.000000000000000 127.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOY8-IAY1)) """ then """ angle_coeff ISY2-IOY8-IAY1 170.000000000000000 127.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY8-ISY2)) """ then """ angle_coeff IAY1-IOY8-ISY2 170.000000000000000 127.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOY8-IMY1)) """ then """ angle_coeff ISY2-IOY8-IMY1 170.000000000000000 127.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY8-ISY2)) """ then """ angle_coeff IMY1-IOY8-ISY2 170.000000000000000 127.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOY8-IAY2)) """ then """ angle_coeff ISY2-IOY8-IAY2 170.000000000000000 123.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY8-ISY2)) """ then """ angle_coeff IAY2-IOY8-ISY2 170.000000000000000 123.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT2-IOY5-IAY1)) """ then """ angle_coeff IAYT2-IOY5-IAY1 170.000000000000000 123.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY5-IAYT2)) """ then """ angle_coeff IAY1-IOY5-IAYT2 170.000000000000000 123.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT2-IOY5-IMY1)) """ then """ angle_coeff IAYT2-IOY5-IMY1 170.000000000000000 123.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY5-IAYT2)) """ then """ angle_coeff IMY1-IOY5-IAYT2 170.000000000000000 123.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT2-IOY5-IAY2)) """ then """ angle_coeff IAYT2-IOY5-IAY2 170.000000000000000 127.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY5-IAYT2)) """ then """ angle_coeff IAY2-IOY5-IAYT2 170.000000000000000 127.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT2-IOY8-IAY1)) """ then """ angle_coeff IAYT2-IOY8-IAY1 170.000000000000000 127.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY8-IAYT2)) """ then """ angle_coeff IAY1-IOY8-IAYT2 170.000000000000000 127.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT2-IOY8-IMY1)) """ then """ angle_coeff IAYT2-IOY8-IMY1 170.000000000000000 127.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY8-IAYT2)) """ then """ angle_coeff IMY1-IOY8-IAYT2 170.000000000000000 127.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT2-IOY8-IAY2)) """ then """ angle_coeff IAYT2-IOY8-IAY2 170.000000000000000 123.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY8-IAYT2)) """ then """ angle_coeff IAY2-IOY8-IAYT2 170.000000000000000 123.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY4-IAY2)) """ then """ angle_coeff IAY1-IOY4-IAY2 170.000000000000000 101.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY4-IAY1)) """ then """ angle_coeff IAY2-IOY4-IAY1 170.000000000000000 101.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY5-IAY2)) """ then """ angle_coeff IAY1-IOY5-IAY2 170.000000000000000 101.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY5-IAY1)) """ then """ angle_coeff IAY2-IOY5-IAY1 170.000000000000000 101.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY6-IAY2)) """ then """ angle_coeff IAY1-IOY6-IAY2 170.000000000000000 103.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY6-IAY1)) """ then """ angle_coeff IAY2-IOY6-IAY1 170.000000000000000 103.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY7-IAY2)) """ then """ angle_coeff IAY1-IOY7-IAY2 170.000000000000000 101.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY7-IAY1)) """ then """ angle_coeff IAY2-IOY7-IAY1 170.000000000000000 101.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY8-IAY2)) """ then """ angle_coeff IAY1-IOY8-IAY2 170.000000000000000 101.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY8-IAY1)) """ then """ angle_coeff IAY2-IOY8-IAY1 170.000000000000000 101.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY9-IAY2)) """ then """ angle_coeff IAY1-IOY9-IAY2 170.000000000000000 103.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY9-IAY1)) """ then """ angle_coeff IAY2-IOY9-IAY1 170.000000000000000 103.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY4-IAY2)) """ then """ angle_coeff IMY1-IOY4-IAY2 170.000000000000000 101.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY4-IMY1)) """ then """ angle_coeff IAY2-IOY4-IMY1 170.000000000000000 101.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY5-IAY2)) """ then """ angle_coeff IMY1-IOY5-IAY2 170.000000000000000 101.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY5-IMY1)) """ then """ angle_coeff IAY2-IOY5-IMY1 170.000000000000000 101.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY6-IAY2)) """ then """ angle_coeff IMY1-IOY6-IAY2 170.000000000000000 103.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY6-IMY1)) """ then """ angle_coeff IAY2-IOY6-IMY1 170.000000000000000 103.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY7-IAY2)) """ then """ angle_coeff IMY1-IOY7-IAY2 170.000000000000000 101.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY7-IMY1)) """ then """ angle_coeff IAY2-IOY7-IMY1 170.000000000000000 101.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY8-IAY2)) """ then """ angle_coeff IMY1-IOY8-IAY2 170.000000000000000 101.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY8-IMY1)) """ then """ angle_coeff IAY2-IOY8-IMY1 170.000000000000000 101.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY9-IAY2)) """ then """ angle_coeff IMY1-IOY9-IAY2 170.000000000000000 103.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY9-IMY1)) """ then """ angle_coeff IAY2-IOY9-IMY1 170.000000000000000 103.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY1-ISY2)) """ then """ angle_coeff ISY1-IOY1-ISY2 170.000000000000000 128.800000000000011 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOY1-ISY1)) """ then """ angle_coeff ISY2-IOY1-ISY1 170.000000000000000 128.800000000000011 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY2-ISY2)) """ then """ angle_coeff ISY1-IOY2-ISY2 170.000000000000000 139.900000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOY2-ISY1)) """ then """ angle_coeff ISY2-IOY2-ISY1 170.000000000000000 139.900000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY3-ISY2)) """ then """ angle_coeff ISY1-IOY3-ISY2 170.000000000000000 128.199999999999989 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOY3-ISY1)) """ then """ angle_coeff ISY2-IOY3-ISY1 170.000000000000000 128.199999999999989 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT1-IOY1-ISY2)) """ then """ angle_coeff IAYT1-IOY1-ISY2 170.000000000000000 128.800000000000011 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOY1-IAYT1)) """ then """ angle_coeff ISY2-IOY1-IAYT1 170.000000000000000 128.800000000000011 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT1-IOY2-ISY2)) """ then """ angle_coeff IAYT1-IOY2-ISY2 170.000000000000000 139.900000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOY2-IAYT1)) """ then """ angle_coeff ISY2-IOY2-IAYT1 170.000000000000000 139.900000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT1-IOY3-ISY2)) """ then """ angle_coeff IAYT1-IOY3-ISY2 170.000000000000000 128.199999999999989 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOY3-IAYT1)) """ then """ angle_coeff ISY2-IOY3-IAYT1 170.000000000000000 128.199999999999989 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT2-IOY1-ISY1)) """ then """ angle_coeff IAYT2-IOY1-ISY1 170.000000000000000 128.800000000000011 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY1-IAYT2)) """ then """ angle_coeff ISY1-IOY1-IAYT2 170.000000000000000 128.800000000000011 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT2-IOY2-ISY1)) """ then """ angle_coeff IAYT2-IOY2-ISY1 170.000000000000000 139.900000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY2-IAYT2)) """ then """ angle_coeff ISY1-IOY2-IAYT2 170.000000000000000 139.900000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT2-IOY3-ISY1)) """ then """ angle_coeff IAYT2-IOY3-ISY1 170.000000000000000 128.199999999999989 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY3-IAYT2)) """ then """ angle_coeff ISY1-IOY3-IAYT2 170.000000000000000 128.199999999999989 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-ISY1-IOY2)) """ then """ angle_coeff IOY1-ISY1-IOY2 170.000000000000000 110.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-ISY1-IOY1)) """ then """ angle_coeff IOY2-ISY1-IOY1 170.000000000000000 110.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-ISY1-IOY3)) """ then """ angle_coeff IOY2-ISY1-IOY3 170.000000000000000 106.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-ISY1-IOY2)) """ then """ angle_coeff IOY3-ISY1-IOY2 170.000000000000000 106.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-ISY1-IOY1)) """ then """ angle_coeff IOY3-ISY1-IOY1 170.000000000000000 107.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-ISY1-IOY3)) """ then """ angle_coeff IOY1-ISY1-IOY3 170.000000000000000 107.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-ISY1-IOY4)) """ then """ angle_coeff IOY1-ISY1-IOY4 170.000000000000000 110.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-ISY1-IOY1)) """ then """ angle_coeff IOY4-ISY1-IOY1 170.000000000000000 110.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-ISY1-IOY4)) """ then """ angle_coeff IOY2-ISY1-IOY4 170.000000000000000 112.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-ISY1-IOY2)) """ then """ angle_coeff IOY4-ISY1-IOY2 170.000000000000000 112.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-ISY1-IOY4)) """ then """ angle_coeff IOY3-ISY1-IOY4 170.000000000000000 110.299999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-ISY1-IOY3)) """ then """ angle_coeff IOY4-ISY1-IOY3 170.000000000000000 110.299999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-ISY1-IOY7)) """ then """ angle_coeff IOY1-ISY1-IOY7 170.000000000000000 110.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-ISY1-IOY1)) """ then """ angle_coeff IOY7-ISY1-IOY1 170.000000000000000 110.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-ISY1-IOY7)) """ then """ angle_coeff IOY2-ISY1-IOY7 170.000000000000000 112.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-ISY1-IOY2)) """ then """ angle_coeff IOY7-ISY1-IOY2 170.000000000000000 112.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-ISY1-IOY7)) """ then """ angle_coeff IOY3-ISY1-IOY7 170.000000000000000 110.299999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-ISY1-IOY3)) """ then """ angle_coeff IOY7-ISY1-IOY3 170.000000000000000 110.299999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-IAYT1-IOY2)) """ then """ angle_coeff IOY1-IAYT1-IOY2 170.000000000000000 110.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-IAYT1-IOY1)) """ then """ angle_coeff IOY2-IAYT1-IOY1 170.000000000000000 110.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-IAYT1-IOY3)) """ then """ angle_coeff IOY2-IAYT1-IOY3 170.000000000000000 106.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-IAYT1-IOY2)) """ then """ angle_coeff IOY3-IAYT1-IOY2 170.000000000000000 106.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-IAYT1-IOY1)) """ then """ angle_coeff IOY3-IAYT1-IOY1 170.000000000000000 107.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-IAYT1-IOY3)) """ then """ angle_coeff IOY1-IAYT1-IOY3 170.000000000000000 107.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-IAYT1-IOY4)) """ then """ angle_coeff IOY1-IAYT1-IOY4 170.000000000000000 110.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-IAYT1-IOY1)) """ then """ angle_coeff IOY4-IAYT1-IOY1 170.000000000000000 110.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-IAYT1-IOY4)) """ then """ angle_coeff IOY2-IAYT1-IOY4 170.000000000000000 112.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-IAYT1-IOY2)) """ then """ angle_coeff IOY4-IAYT1-IOY2 170.000000000000000 112.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-IAYT1-IOY4)) """ then """ angle_coeff IOY3-IAYT1-IOY4 170.000000000000000 110.299999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-IAYT1-IOY3)) """ then """ angle_coeff IOY4-IAYT1-IOY3 170.000000000000000 110.299999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-IAYT1-IOY7)) """ then """ angle_coeff IOY1-IAYT1-IOY7 170.000000000000000 110.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-IAYT1-IOY1)) """ then """ angle_coeff IOY7-IAYT1-IOY1 170.000000000000000 110.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-IAYT1-IOY7)) """ then """ angle_coeff IOY2-IAYT1-IOY7 170.000000000000000 112.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-IAYT1-IOY2)) """ then """ angle_coeff IOY7-IAYT1-IOY2 170.000000000000000 112.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-IAYT1-IOY7)) """ then """ angle_coeff IOY3-IAYT1-IOY7 170.000000000000000 110.299999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-IAYT1-IOY3)) """ then """ angle_coeff IOY7-IAYT1-IOY3 170.000000000000000 110.299999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-ISY2-IOY2)) """ then """ angle_coeff IOY1-ISY2-IOY2 170.000000000000000 107.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-ISY2-IOY1)) """ then """ angle_coeff IOY2-ISY2-IOY1 170.000000000000000 107.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-ISY2-IOY3)) """ then """ angle_coeff IOY2-ISY2-IOY3 170.000000000000000 109.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-ISY2-IOY2)) """ then """ angle_coeff IOY3-ISY2-IOY2 170.000000000000000 109.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-ISY2-IOY1)) """ then """ angle_coeff IOY3-ISY2-IOY1 170.000000000000000 107.299999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-ISY2-IOY3)) """ then """ angle_coeff IOY1-ISY2-IOY3 170.000000000000000 107.299999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-ISY2-IOY5)) """ then """ angle_coeff IOY1-ISY2-IOY5 170.000000000000000 110.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-ISY2-IOY1)) """ then """ angle_coeff IOY5-ISY2-IOY1 170.000000000000000 110.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-ISY2-IOY5)) """ then """ angle_coeff IOY2-ISY2-IOY5 170.000000000000000 112.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-ISY2-IOY2)) """ then """ angle_coeff IOY5-ISY2-IOY2 170.000000000000000 112.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-ISY2-IOY5)) """ then """ angle_coeff IOY3-ISY2-IOY5 170.000000000000000 110.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-ISY2-IOY3)) """ then """ angle_coeff IOY5-ISY2-IOY3 170.000000000000000 110.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-ISY2-IOY8)) """ then """ angle_coeff IOY1-ISY2-IOY8 170.000000000000000 110.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-ISY2-IOY1)) """ then """ angle_coeff IOY8-ISY2-IOY1 170.000000000000000 110.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-ISY2-IOY8)) """ then """ angle_coeff IOY2-ISY2-IOY8 170.000000000000000 112.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-ISY2-IOY2)) """ then """ angle_coeff IOY8-ISY2-IOY2 170.000000000000000 112.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-ISY2-IOY8)) """ then """ angle_coeff IOY3-ISY2-IOY8 170.000000000000000 110.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-ISY2-IOY3)) """ then """ angle_coeff IOY8-ISY2-IOY3 170.000000000000000 110.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-IAYT2-IOY2)) """ then """ angle_coeff IOY1-IAYT2-IOY2 170.000000000000000 107.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-IAYT2-IOY1)) """ then """ angle_coeff IOY2-IAYT2-IOY1 170.000000000000000 107.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-IAYT2-IOY3)) """ then """ angle_coeff IOY2-IAYT2-IOY3 170.000000000000000 109.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-IAYT2-IOY2)) """ then """ angle_coeff IOY3-IAYT2-IOY2 170.000000000000000 109.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-IAYT2-IOY1)) """ then """ angle_coeff IOY3-IAYT2-IOY1 170.000000000000000 107.299999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-IAYT2-IOY3)) """ then """ angle_coeff IOY1-IAYT2-IOY3 170.000000000000000 107.299999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-IAYT2-IOY5)) """ then """ angle_coeff IOY1-IAYT2-IOY5 170.000000000000000 110.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-IAYT2-IOY1)) """ then """ angle_coeff IOY5-IAYT2-IOY1 170.000000000000000 110.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-IAYT2-IOY5)) """ then """ angle_coeff IOY2-IAYT2-IOY5 170.000000000000000 112.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-IAYT2-IOY2)) """ then """ angle_coeff IOY5-IAYT2-IOY2 170.000000000000000 112.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-IAYT2-IOY5)) """ then """ angle_coeff IOY3-IAYT2-IOY5 170.000000000000000 110.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-IAYT2-IOY3)) """ then """ angle_coeff IOY5-IAYT2-IOY3 170.000000000000000 110.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-IAYT2-IOY8)) """ then """ angle_coeff IOY1-IAYT2-IOY8 170.000000000000000 110.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-IAYT2-IOY1)) """ then """ angle_coeff IOY8-IAYT2-IOY1 170.000000000000000 110.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-IAYT2-IOY8)) """ then """ angle_coeff IOY2-IAYT2-IOY8 170.000000000000000 112.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-IAYT2-IOY2)) """ then """ angle_coeff IOY8-IAYT2-IOY2 170.000000000000000 112.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-IAYT2-IOY8)) """ then """ angle_coeff IOY3-IAYT2-IOY8 170.000000000000000 110.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-IAYT2-IOY3)) """ then """ angle_coeff IOY8-IAYT2-IOY3 170.000000000000000 110.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-IAY1-IOY5)) """ then """ angle_coeff IOY4-IAY1-IOY5 170.000000000000000 92.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-IAY1-IOY4)) """ then """ angle_coeff IOY5-IAY1-IOY4 170.000000000000000 92.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-IAY1-IOY6)) """ then """ angle_coeff IOY4-IAY1-IOY6 170.000000000000000 92.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY6-IAY1-IOY4)) """ then """ angle_coeff IOY6-IAY1-IOY4 170.000000000000000 92.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-IAY1-IOY7)) """ then """ angle_coeff IOY4-IAY1-IOY7 170.000000000000000 78.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-IAY1-IOY4)) """ then """ angle_coeff IOY7-IAY1-IOY4 170.000000000000000 78.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-IAY1-IOY8)) """ then """ angle_coeff IOY4-IAY1-IOY8 170.000000000000000 98.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-IAY1-IOY4)) """ then """ angle_coeff IOY8-IAY1-IOY4 170.000000000000000 98.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-IAY1-IOY9)) """ then """ angle_coeff IOY4-IAY1-IOY9 170.000000000000000 167.099999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY9-IAY1-IOY4)) """ then """ angle_coeff IOY9-IAY1-IOY4 170.000000000000000 167.099999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-IAY1-IOY6)) """ then """ angle_coeff IOY5-IAY1-IOY6 170.000000000000000 94.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY6-IAY1-IOY5)) """ then """ angle_coeff IOY6-IAY1-IOY5 170.000000000000000 94.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-IAY1-IOY7)) """ then """ angle_coeff IOY5-IAY1-IOY7 170.000000000000000 166.699999999999989 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-IAY1-IOY5)) """ then """ angle_coeff IOY7-IAY1-IOY5 170.000000000000000 166.699999999999989 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-IAY1-IOY8)) """ then """ angle_coeff IOY5-IAY1-IOY8 170.000000000000000 78.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-IAY1-IOY5)) """ then """ angle_coeff IOY8-IAY1-IOY5 170.000000000000000 78.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-IAY1-IOY9)) """ then """ angle_coeff IOY5-IAY1-IOY9 170.000000000000000 95.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY9-IAY1-IOY5)) """ then """ angle_coeff IOY9-IAY1-IOY5 170.000000000000000 95.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY6-IAY1-IOY7)) """ then """ angle_coeff IOY6-IAY1-IOY7 170.000000000000000 95.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-IAY1-IOY6)) """ then """ angle_coeff IOY7-IAY1-IOY6 170.000000000000000 95.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY6-IMY1-IOY7)) """ then """ angle_coeff IOY6-IMY1-IOY7 170.000000000000000 95.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-IMY1-IOY6)) """ then """ angle_coeff IOY7-IMY1-IOY6 170.000000000000000 95.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY6-IAY1-IOY8)) """ then """ angle_coeff IOY6-IAY1-IOY8 170.000000000000000 167.300000000000011 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-IAY1-IOY6)) """ then """ angle_coeff IOY8-IAY1-IOY6 170.000000000000000 167.300000000000011 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY6-IAY1-IOY9)) """ then """ angle_coeff IOY6-IAY1-IOY9 170.000000000000000 77.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY9-IAY1-IOY6)) """ then """ angle_coeff IOY9-IAY1-IOY6 170.000000000000000 77.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY9-IAY1-IOY9)) """ then """ angle_coeff IOY9-IAY1-IOY9 170.000000000000000 77.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-IMY1-IOY5)) """ then """ angle_coeff IOY4-IMY1-IOY5 170.000000000000000 92.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-IMY1-IOY4)) """ then """ angle_coeff IOY5-IMY1-IOY4 170.000000000000000 92.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-IMY1-IOY6)) """ then """ angle_coeff IOY4-IMY1-IOY6 170.000000000000000 92.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY6-IMY1-IOY4)) """ then """ angle_coeff IOY6-IMY1-IOY4 170.000000000000000 92.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-IMY1-IOY7)) """ then """ angle_coeff IOY4-IMY1-IOY7 170.000000000000000 78.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-IMY1-IOY4)) """ then """ angle_coeff IOY7-IMY1-IOY4 170.000000000000000 78.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-IMY1-IOY8)) """ then """ angle_coeff IOY4-IMY1-IOY8 170.000000000000000 98.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-IMY1-IOY4)) """ then """ angle_coeff IOY8-IMY1-IOY4 170.000000000000000 98.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-IMY1-IOY9)) """ then """ angle_coeff IOY4-IMY1-IOY9 170.000000000000000 167.099999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY9-IMY1-IOY4)) """ then """ angle_coeff IOY9-IMY1-IOY4 170.000000000000000 167.099999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-IMY1-IOY6)) """ then """ angle_coeff IOY5-IMY1-IOY6 170.000000000000000 94.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY6-IMY1-IOY5)) """ then """ angle_coeff IOY6-IMY1-IOY5 170.000000000000000 94.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-IMY1-IOY7)) """ then """ angle_coeff IOY5-IMY1-IOY7 170.000000000000000 166.699999999999989 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-IMY1-IOY5)) """ then """ angle_coeff IOY7-IMY1-IOY5 170.000000000000000 166.699999999999989 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-IMY1-IOY8)) """ then """ angle_coeff IOY5-IMY1-IOY8 170.000000000000000 78.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-IMY1-IOY5)) """ then """ angle_coeff IOY8-IMY1-IOY5 170.000000000000000 78.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-IMY1-IOY9)) """ then """ angle_coeff IOY5-IMY1-IOY9 170.000000000000000 95.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY9-IMY1-IOY5)) """ then """ angle_coeff IOY9-IMY1-IOY5 170.000000000000000 95.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY6-IMY1-IOY8)) """ then """ angle_coeff IOY6-IMY1-IOY8 170.000000000000000 167.300000000000011 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-IMY1-IOY6)) """ then """ angle_coeff IOY8-IMY1-IOY6 170.000000000000000 167.300000000000011 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY6-IMY1-IOY9)) """ then """ angle_coeff IOY6-IMY1-IOY9 170.000000000000000 77.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY9-IMY1-IOY6)) """ then """ angle_coeff IOY9-IMY1-IOY6 170.000000000000000 77.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY9-IMY1-IOY9)) """ then """ angle_coeff IOY9-IMY1-IOY9 170.000000000000000 77.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY9-IAY2-IOY9)) """ then """ angle_coeff IOY9-IAY2-IOY9 170.000000000000000 77.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-IAY1-IOY8)) """ then """ angle_coeff IOY7-IAY1-IOY8 170.000000000000000 92.900000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-IAY1-IOY7)) """ then """ angle_coeff IOY8-IAY1-IOY7 170.000000000000000 92.900000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-IAY1-IOY9)) """ then """ angle_coeff IOY7-IAY1-IOY9 170.000000000000000 94.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY9-IAY1-IOY7)) """ then """ angle_coeff IOY9-IAY1-IOY7 170.000000000000000 94.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-IAY1-IOY9)) """ then """ angle_coeff IOY8-IAY1-IOY9 170.000000000000000 92.900000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY9-IAY1-IOY8)) """ then """ angle_coeff IOY9-IAY1-IOY8 170.000000000000000 92.900000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-IMY1-IOY8)) """ then """ angle_coeff IOY7-IMY1-IOY8 170.000000000000000 92.900000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-IMY1-IOY7)) """ then """ angle_coeff IOY8-IMY1-IOY7 170.000000000000000 92.900000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-IMY1-IOY9)) """ then """ angle_coeff IOY7-IMY1-IOY9 170.000000000000000 94.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY9-IMY1-IOY7)) """ then """ angle_coeff IOY9-IMY1-IOY7 170.000000000000000 94.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-IMY1-IOY9)) """ then """ angle_coeff IOY8-IMY1-IOY9 170.000000000000000 92.900000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY9-IMY1-IOY8)) """ then """ angle_coeff IOY9-IMY1-IOY8 170.000000000000000 92.900000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-IAY2-IOY5)) """ then """ angle_coeff IOY4-IAY2-IOY5 170.000000000000000 92.900000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-IAY2-IOY4)) """ then """ angle_coeff IOY5-IAY2-IOY4 170.000000000000000 92.900000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-IAY2-IOY6)) """ then """ angle_coeff IOY4-IAY2-IOY6 170.000000000000000 94.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY6-IAY2-IOY4)) """ then """ angle_coeff IOY6-IAY2-IOY4 170.000000000000000 94.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-IAY2-IOY7)) """ then """ angle_coeff IOY4-IAY2-IOY7 170.000000000000000 78.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-IAY2-IOY4)) """ then """ angle_coeff IOY7-IAY2-IOY4 170.000000000000000 78.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-IAY2-IOY8)) """ then """ angle_coeff IOY4-IAY2-IOY8 170.000000000000000 166.699999999999989 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-IAY2-IOY4)) """ then """ angle_coeff IOY8-IAY2-IOY4 170.000000000000000 166.699999999999989 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-IAY2-IOY9)) """ then """ angle_coeff IOY4-IAY2-IOY9 170.000000000000000 95.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY9-IAY2-IOY4)) """ then """ angle_coeff IOY9-IAY2-IOY4 170.000000000000000 95.599999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-IAY2-IOY6)) """ then """ angle_coeff IOY5-IAY2-IOY6 170.000000000000000 92.900000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY6-IAY2-IOY5)) """ then """ angle_coeff IOY6-IAY2-IOY5 170.000000000000000 92.900000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-IAY2-IOY7)) """ then """ angle_coeff IOY5-IAY2-IOY7 170.000000000000000 98.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-IAY2-IOY5)) """ then """ angle_coeff IOY7-IAY2-IOY5 170.000000000000000 98.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-IAY2-IOY8)) """ then """ angle_coeff IOY5-IAY2-IOY8 170.000000000000000 78.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-IAY2-IOY5)) """ then """ angle_coeff IOY8-IAY2-IOY5 170.000000000000000 78.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-IAY2-IOY9)) """ then """ angle_coeff IOY5-IAY2-IOY9 170.000000000000000 167.300000000000011 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY9-IAY2-IOY5)) """ then """ angle_coeff IOY9-IAY2-IOY5 170.000000000000000 167.300000000000011 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY6-IAY2-IOY7)) """ then """ angle_coeff IOY6-IAY2-IOY7 170.000000000000000 167.099999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-IAY2-IOY6)) """ then """ angle_coeff IOY7-IAY2-IOY6 170.000000000000000 167.099999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY6-IAY2-IOY8)) """ then """ angle_coeff IOY6-IAY2-IOY8 170.000000000000000 95.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-IAY2-IOY6)) """ then """ angle_coeff IOY8-IAY2-IOY6 170.000000000000000 95.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY6-IAY2-IOY9)) """ then """ angle_coeff IOY6-IAY2-IOY9 170.000000000000000 77.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY9-IAY2-IOY6)) """ then """ angle_coeff IOY9-IAY2-IOY6 170.000000000000000 77.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-IAY2-IOY8)) """ then """ angle_coeff IOY7-IAY2-IOY8 170.000000000000000 92.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-IAY2-IOY7)) """ then """ angle_coeff IOY8-IAY2-IOY7 170.000000000000000 92.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-IAY2-IOY9)) """ then """ angle_coeff IOY7-IAY2-IOY9 170.000000000000000 92.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY9-IAY2-IOY7)) """ then """ angle_coeff IOY9-IAY2-IOY7 170.000000000000000 92.700000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-IAY2-IOY9)) """ then """ angle_coeff IOY8-IAY2-IOY9 170.000000000000000 94.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY9-IAY2-IOY8)) """ then """ angle_coeff IOY9-IAY2-IOY8 170.000000000000000 94.799999999999997 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY2-IAYT2)) """ then """ angle_coeff IHOK-IOY2-IAYT2 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT2-IOY2-IHOK)) """ then """ angle_coeff IAYT2-IOY2-IHOK 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY6-IAY1)) """ then """ angle_coeff IHOY-IOY6-IAY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY6-IHOY)) """ then """ angle_coeff IAY1-IOY6-IHOY 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY6-IMY1)) """ then """ angle_coeff IHOY-IOY6-IMY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY6-IHOY)) """ then """ angle_coeff IMY1-IOY6-IHOY 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY6-IAY2)) """ then """ angle_coeff IHOY-IOY6-IAY2 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY6-IHOY)) """ then """ angle_coeff IAY2-IOY6-IHOY 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY9-IAY1)) """ then """ angle_coeff IHOY-IOY9-IAY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY9-IHOY)) """ then """ angle_coeff IAY1-IOY9-IHOY 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY9-IMY1)) """ then """ angle_coeff IHOY-IOY9-IMY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY9-IHOY)) """ then """ angle_coeff IMY1-IOY9-IHOY 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY9-IAY2)) """ then """ angle_coeff IHOY-IOY9-IAY2 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY9-IHOY)) """ then """ angle_coeff IAY2-IOY9-IHOY 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY4-IAY1)) """ then """ angle_coeff IHOK-IOY4-IAY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY4-IHOK)) """ then """ angle_coeff IAY1-IOY4-IHOK 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY4-IMY1)) """ then """ angle_coeff IHOK-IOY4-IMY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY4-IHOK)) """ then """ angle_coeff IMY1-IOY4-IHOK 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY4-IAY2)) """ then """ angle_coeff IHOY-IOY4-IAY2 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY4-IHOY)) """ then """ angle_coeff IAY2-IOY4-IHOY 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY4-IAY2)) """ then """ angle_coeff IHOK-IOY4-IAY2 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY4-IHOK)) """ then """ angle_coeff IAY2-IOY4-IHOK 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY5-IAY1)) """ then """ angle_coeff IHOK-IOY5-IAY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY5-IHOK)) """ then """ angle_coeff IAY1-IOY5-IHOK 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY5-IMY1)) """ then """ angle_coeff IHOK-IOY5-IMY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY5-IHOK)) """ then """ angle_coeff IMY1-IOY5-IHOK 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY5-IAY2)) """ then """ angle_coeff IHOK-IOY5-IAY2 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY5-IHOK)) """ then """ angle_coeff IAY2-IOY5-IHOK 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY6-IAY1)) """ then """ angle_coeff IHOK-IOY6-IAY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY6-IHOK)) """ then """ angle_coeff IAY1-IOY6-IHOK 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY8-IAY1)) """ then """ angle_coeff IHOY-IOY8-IAY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY8-IHOY)) """ then """ angle_coeff IAY1-IOY8-IHOY 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY5-IAY1)) """ then """ angle_coeff IHOY-IOY5-IAY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY5-IHOY)) """ then """ angle_coeff IAY1-IOY5-IHOY 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY6-IMY1)) """ then """ angle_coeff IHOK-IOY6-IMY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY6-IHOK)) """ then """ angle_coeff IMY1-IOY6-IHOK 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY8-IMY1)) """ then """ angle_coeff IHOY-IOY8-IMY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY8-IHOY)) """ then """ angle_coeff IMY1-IOY8-IHOY 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY5-IMY1)) """ then """ angle_coeff IHOY-IOY5-IMY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY5-IHOY)) """ then """ angle_coeff IMY1-IOY5-IHOY 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY6-IAY2)) """ then """ angle_coeff IHOK-IOY6-IAY2 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY6-IHOK)) """ then """ angle_coeff IAY2-IOY6-IHOK 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY8-IAY1)) """ then """ angle_coeff IHOK-IOY8-IAY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY8-IHOK)) """ then """ angle_coeff IAY1-IOY8-IHOK 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY9-IAY1)) """ then """ angle_coeff IHOK-IOY9-IAY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY9-IHOK)) """ then """ angle_coeff IAY1-IOY9-IHOK 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY8-IMY1)) """ then """ angle_coeff IHOK-IOY8-IMY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY8-IHOK)) """ then """ angle_coeff IMY1-IOY8-IHOK 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY9-IMY1)) """ then """ angle_coeff IHOK-IOY9-IMY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY9-IHOK)) """ then """ angle_coeff IMY1-IOY9-IHOK 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY9-IAY2)) """ then """ angle_coeff IHOK-IOY9-IAY2 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY9-IHOK)) """ then """ angle_coeff IAY2-IOY9-IHOK 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY7-IAY1)) """ then """ angle_coeff IHOK-IOY7-IAY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY7-IHOK)) """ then """ angle_coeff IAY1-IOY7-IHOK 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY7-IMY1)) """ then """ angle_coeff IHOK-IOY7-IMY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY7-IHOK)) """ then """ angle_coeff IMY1-IOY7-IHOK 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY7-IAY2)) """ then """ angle_coeff IHOK-IOY7-IAY2 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY7-IHOK)) """ then """ angle_coeff IAY2-IOY7-IHOK 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY2-IOY7-IHOY)) """ then """ angle_coeff IAY2-IOY7-IHOY 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY7-IAY2)) """ then """ angle_coeff IHOY-IOY7-IAY2 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY4-IHOY)) """ then """ angle_coeff IAY1-IOY4-IHOY 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY4-IAY1)) """ then """ angle_coeff IHOY-IOY4-IAY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY4-IHOY)) """ then """ angle_coeff IMY1-IOY4-IHOY 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY4-IMY1)) """ then """ angle_coeff IHOY-IOY4-IMY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY7-IAY1)) """ then """ angle_coeff IHOY-IOY7-IAY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAY1-IOY7-IHOY)) """ then """ angle_coeff IAY1-IOY7-IHOY 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY7-IMY1)) """ then """ angle_coeff IHOY-IOY7-IMY1 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMY1-IOY7-IHOY)) """ then """ angle_coeff IMY1-IOY7-IHOY 45.000000000000000 126.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOC24-ISY1)) """ then """ angle_coeff IHOY-IOC24-ISY1 50.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOC24-IHOY)) """ then """ angle_coeff ISY1-IOC24-IHOY 50.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOC24-ISY2)) """ then """ angle_coeff IHOY-IOC24-ISY2 50.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOC24-IHOY)) """ then """ angle_coeff ISY2-IOC24-IHOY 50.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOC24-IAYT1)) """ then """ angle_coeff IHOY-IOC24-IAYT1 50.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT1-IOC24-IHOY)) """ then """ angle_coeff IAYT1-IOC24-IHOY 50.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOC24-IAYT2)) """ then """ angle_coeff IHOY-IOC24-IAYT2 50.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT2-IOC24-IHOY)) """ then """ angle_coeff IAYT2-IOC24-IHOY 50.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY1-IOY1)) """ then """ angle_coeff IOC24-ISY1-IOY1 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-ISY1-IOC24)) """ then """ angle_coeff IOY1-ISY1-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY1-IOY2)) """ then """ angle_coeff IOC24-ISY1-IOY2 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-ISY1-IOC24)) """ then """ angle_coeff IOY2-ISY1-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY1-IOY3)) """ then """ angle_coeff IOC24-ISY1-IOY3 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-ISY1-IOC24)) """ then """ angle_coeff IOY3-ISY1-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY1-IOY4)) """ then """ angle_coeff IOC24-ISY1-IOY4 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-ISY1-IOC24)) """ then """ angle_coeff IOY4-ISY1-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY1-IOY7)) """ then """ angle_coeff IOC24-ISY1-IOY7 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-ISY1-IOC24)) """ then """ angle_coeff IOY7-ISY1-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY2-IOY1)) """ then """ angle_coeff IOC24-ISY2-IOY1 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-ISY2-IOC24)) """ then """ angle_coeff IOY1-ISY2-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY2-IOY2)) """ then """ angle_coeff IOC24-ISY2-IOY2 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-ISY2-IOC24)) """ then """ angle_coeff IOY2-ISY2-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY2-IOY3)) """ then """ angle_coeff IOC24-ISY2-IOY3 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-ISY2-IOC24)) """ then """ angle_coeff IOY3-ISY2-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY2-IOY5)) """ then """ angle_coeff IOC24-ISY2-IOY5 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-ISY2-IOC24)) """ then """ angle_coeff IOY5-ISY2-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY2-IOY8)) """ then """ angle_coeff IOC24-ISY2-IOY8 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-ISY2-IOC24)) """ then """ angle_coeff IOY8-ISY2-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-IAYT1-IOY1)) """ then """ angle_coeff IOC24-IAYT1-IOY1 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-IAYT1-IOC24)) """ then """ angle_coeff IOY1-IAYT1-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-IAYT1-IOY2)) """ then """ angle_coeff IOC24-IAYT1-IOY2 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-IAYT1-IOC24)) """ then """ angle_coeff IOY2-IAYT1-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-IAYT1-IOY3)) """ then """ angle_coeff IOC24-IAYT1-IOY3 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-IAYT1-IOC24)) """ then """ angle_coeff IOY3-IAYT1-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-IAYT1-IOY4)) """ then """ angle_coeff IOC24-IAYT1-IOY4 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-IAYT1-IOC24)) """ then """ angle_coeff IOY4-IAYT1-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-IAYT1-IOY7)) """ then """ angle_coeff IOC24-IAYT1-IOY7 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-IAYT1-IOC24)) """ then """ angle_coeff IOY7-IAYT1-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-IAYT2-IOY1)) """ then """ angle_coeff IOC24-IAYT2-IOY1 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY1-IAYT2-IOC24)) """ then """ angle_coeff IOY1-IAYT2-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-IAYT2-IOY2)) """ then """ angle_coeff IOC24-IAYT2-IOY2 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY2-IAYT2-IOC24)) """ then """ angle_coeff IOY2-IAYT2-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-IAYT2-IOY3)) """ then """ angle_coeff IOC24-IAYT2-IOY3 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY3-IAYT2-IOC24)) """ then """ angle_coeff IOY3-IAYT2-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-IAYT2-IOY5)) """ then """ angle_coeff IOC24-IAYT2-IOY5 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-IAYT2-IOC24)) """ then """ angle_coeff IOY5-IAYT2-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-IAYT2-IOY8)) """ then """ angle_coeff IOC24-IAYT2-IOY8 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-IAYT2-IOC24)) """ then """ angle_coeff IOY8-IAYT2-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY1-IOC24)) """ then """ angle_coeff IOC24-ISY1-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY2-IOC24)) """ then """ angle_coeff IOC24-ISY2-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-IAYT1-IOC24)) """ then """ angle_coeff IOC24-IAYT1-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-IAYT2-IOC24)) """ then """ angle_coeff IOC24-IAYT2-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC23-ISC4-IOC23)) """ then """ angle_coeff IOC23-ISC4-IOC23 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISC4-IOC24)) """ then """ angle_coeff IOC24-ISC4-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC23-ISC4-IOC24)) """ then """ angle_coeff IOC23-ISC4-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISC4-IOC23)) """ then """ angle_coeff IOC24-ISC4-IOC23 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISC4-IOC23-ISC4)) """ then """ angle_coeff ISC4-IOC23-ISC4 100.000000000000000 149.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISC4-IOC24-ISC4)) """ then """ angle_coeff ISC4-IOC24-ISC4 100.000000000000000 149.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISC4-IOC23-IHOY)) """ then """ angle_coeff ISC4-IOC23-IHOY 50.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOC23-ISC4)) """ then """ angle_coeff IHOY-IOC23-ISC4 50.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISC4-IOC24-IHOY)) """ then """ angle_coeff ISC4-IOC24-IHOY 50.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOC24-ISC4)) """ then """ angle_coeff IHOY-IOC24-ISC4 50.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY5-ISY1-IOC24)) """ then """ angle_coeff IOY5-ISY1-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY1-IOY5)) """ then """ angle_coeff IOC24-ISY1-IOY5 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY6-ISY1-IOC24)) """ then """ angle_coeff IOY6-ISY1-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY1-IOY6)) """ then """ angle_coeff IOC24-ISY1-IOY6 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY8-ISY1-IOC24)) """ then """ angle_coeff IOY8-ISY1-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY1-IOY8)) """ then """ angle_coeff IOC24-ISY1-IOY8 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY9-ISY1-IOC24)) """ then """ angle_coeff IOY9-ISY1-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY1-IOY9)) """ then """ angle_coeff IOC24-ISY1-IOY9 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY4-ISY2-IOC24)) """ then """ angle_coeff IOY4-ISY2-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY2-IOY4)) """ then """ angle_coeff IOC24-ISY2-IOY4 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY6-ISY2-IOC24)) """ then """ angle_coeff IOY6-ISY2-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY2-IOY6)) """ then """ angle_coeff IOC24-ISY2-IOY6 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY7-ISY2-IOC24)) """ then """ angle_coeff IOY7-ISY2-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY2-IOY7)) """ then """ angle_coeff IOC24-ISY2-IOY7 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOY9-ISY2-IOC24)) """ then """ angle_coeff IOY9-ISY2-IOC24 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC24-ISY2-IOY9)) """ then """ angle_coeff IOC24-ISY2-IOY9 100.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY1-IHOY)) """ then """ angle_coeff ISY1-IOY1-IHOY 170.000000000000000 131.419999999999987 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY1-ISY1)) """ then """ angle_coeff IHOY-IOY1-ISY1 170.000000000000000 131.419999999999987 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY2-IHOY)) """ then """ angle_coeff ISY1-IOY2-IHOY 170.000000000000000 144.680000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY2-ISY1)) """ then """ angle_coeff IHOY-IOY2-ISY1 170.000000000000000 144.680000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY3-IHOY)) """ then """ angle_coeff ISY1-IOY3-IHOY 170.000000000000000 131.530000000000001 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY3-ISY1)) """ then """ angle_coeff IHOY-IOY3-ISY1 170.000000000000000 131.530000000000001 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOY1-IHOY)) """ then """ angle_coeff ISY2-IOY1-IHOY 170.000000000000000 131.419999999999987 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY1-ISY2)) """ then """ angle_coeff IHOY-IOY1-ISY2 170.000000000000000 131.419999999999987 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOY2-IHOY)) """ then """ angle_coeff ISY2-IOY2-IHOY 170.000000000000000 144.680000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY2-ISY2)) """ then """ angle_coeff IHOY-IOY2-ISY2 170.000000000000000 144.680000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOY3-IHOY)) """ then """ angle_coeff ISY2-IOY3-IHOY 170.000000000000000 131.520000000000010 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY3-ISY2)) """ then """ angle_coeff IHOY-IOY3-ISY2 170.000000000000000 131.520000000000010 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAYT2-IOY2-IHOY)) """ then """ angle_coeff IAYT2-IOY2-IHOY 170.000000000000000 139.860000000000014 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOY2-IAYT2)) """ then """ angle_coeff IHOY-IOY2-IAYT2 170.000000000000000 139.860000000000014 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY2-IHOK)) """ then """ angle_coeff ISY1-IOY2-IHOK 170.000000000000000 151.009999999999991 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY2-ISY1)) """ then """ angle_coeff IHOK-IOY2-ISY1 170.000000000000000 151.009999999999991 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY3-IHOK)) """ then """ angle_coeff ISY1-IOY3-IHOK 170.000000000000000 138.873600000000010 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY3-ISY1)) """ then """ angle_coeff IHOK-IOY3-ISY1 170.000000000000000 138.873600000000010 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOY1-IHOK)) """ then """ angle_coeff ISY2-IOY1-IHOK 170.000000000000000 120.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY1-ISY2)) """ then """ angle_coeff IHOK-IOY1-ISY2 170.000000000000000 120.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOY3-IHOK)) """ then """ angle_coeff ISY2-IOY3-IHOK 170.000000000000000 120.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY3-ISY2)) """ then """ angle_coeff IHOK-IOY3-ISY2 170.000000000000000 120.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY2-IOY2-IHOK)) """ then """ angle_coeff ISY2-IOY2-IHOK 170.000000000000000 151.006000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY2-ISY2)) """ then """ angle_coeff IHOK-IOY2-ISY2 170.000000000000000 151.006000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISY1-IOY1-IHOK)) """ then """ angle_coeff ISY1-IOY1-IHOK 170.000000000000000 129.849999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOK-IOY1-ISY1)) """ then """ angle_coeff IHOK-IOY1-ISY1 170.000000000000000 129.849999999999994 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC1-ISC1-IOC1)) """ then """ angle_coeff IOC1-ISC1-IOC1 160.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC3-IAC1-IOC3)) """ then """ angle_coeff IOC3-IAC1-IOC3 110.000000000000000 111.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAC1-IOC3-IAC1)) """ then """ angle_coeff IAC1-IOC3-IAC1 110.000000000000000 156.699999999999989 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC3-IAC1-IOC4)) """ then """ angle_coeff IOC3-IAC1-IOC4 110.000000000000000 105.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC4-IAC1-IOC3)) """ then """ angle_coeff IOC4-IAC1-IOC3 110.000000000000000 105.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC4-IAC1-IOC4)) """ then """ angle_coeff IOC4-IAC1-IOC4 110.000000000000000 121.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC5-IAC2-IOC6)) """ then """ angle_coeff IOC5-IAC2-IOC6 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC6-IAC2-IOC5)) """ then """ angle_coeff IOC6-IAC2-IOC5 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC5-IAC2-IOC7)) """ then """ angle_coeff IOC5-IAC2-IOC7 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC7-IAC2-IOC5)) """ then """ angle_coeff IOC7-IAC2-IOC5 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC5-IAC2-IOC8)) """ then """ angle_coeff IOC5-IAC2-IOC8 80.000000000000000 180.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC8-IAC2-IOC5)) """ then """ angle_coeff IOC8-IAC2-IOC5 80.000000000000000 180.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC5-IAC2-IOC9)) """ then """ angle_coeff IOC5-IAC2-IOC9 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC9-IAC2-IOC5)) """ then """ angle_coeff IOC9-IAC2-IOC5 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC5-IAC2-IOC10)) """ then """ angle_coeff IOC5-IAC2-IOC10 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC10-IAC2-IOC5)) """ then """ angle_coeff IOC10-IAC2-IOC5 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC6-IAC2-IOC7)) """ then """ angle_coeff IOC6-IAC2-IOC7 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC7-IAC2-IOC6)) """ then """ angle_coeff IOC7-IAC2-IOC6 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC6-IAC2-IOC8)) """ then """ angle_coeff IOC6-IAC2-IOC8 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC8-IAC2-IOC6)) """ then """ angle_coeff IOC8-IAC2-IOC6 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC6-IAC2-IOC9)) """ then """ angle_coeff IOC6-IAC2-IOC9 80.000000000000000 180.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC9-IAC2-IOC6)) """ then """ angle_coeff IOC9-IAC2-IOC6 80.000000000000000 180.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC6-IAC2-IOC10)) """ then """ angle_coeff IOC6-IAC2-IOC10 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC10-IAC2-IOC6)) """ then """ angle_coeff IOC10-IAC2-IOC6 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC7-IAC2-IOC8)) """ then """ angle_coeff IOC7-IAC2-IOC8 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC8-IAC2-IOC7)) """ then """ angle_coeff IOC8-IAC2-IOC7 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC7-IAC2-IOC9)) """ then """ angle_coeff IOC7-IAC2-IOC9 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC9-IAC2-IOC7)) """ then """ angle_coeff IOC9-IAC2-IOC7 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC7-IAC2-IOC10)) """ then """ angle_coeff IOC7-IAC2-IOC10 80.000000000000000 180.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC10-IAC2-IOC7)) """ then """ angle_coeff IOC10-IAC2-IOC7 80.000000000000000 180.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC8-IAC2-IOC9)) """ then """ angle_coeff IOC8-IAC2-IOC9 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC9-IAC2-IOC8)) """ then """ angle_coeff IOC9-IAC2-IOC8 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC8-IAC2-IOC10)) """ then """ angle_coeff IOC8-IAC2-IOC10 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC10-IAC2-IOC8)) """ then """ angle_coeff IOC10-IAC2-IOC8 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC9-IAC2-IOC10)) """ then """ angle_coeff IOC9-IAC2-IOC10 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC10-IAC2-IOC9)) """ then """ angle_coeff IOC10-IAC2-IOC9 80.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAC2-IOC5-IHOC)) """ then """ angle_coeff IAC2-IOC5-IHOC 40.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOC-IOC5-IAC2)) """ then """ angle_coeff IHOC-IOC5-IAC2 40.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAC2-IOC6-IHOC)) """ then """ angle_coeff IAC2-IOC6-IHOC 40.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOC-IOC6-IAC2)) """ then """ angle_coeff IHOC-IOC6-IAC2 40.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAC2-IOC7-IHOC)) """ then """ angle_coeff IAC2-IOC7-IHOC 40.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOC-IOC7-IAC2)) """ then """ angle_coeff IHOC-IOC7-IAC2 40.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAC2-IOC8-IHOC)) """ then """ angle_coeff IAC2-IOC8-IHOC 40.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOC-IOC8-IAC2)) """ then """ angle_coeff IHOC-IOC8-IAC2 40.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAC2-IOC9-IHOC)) """ then """ angle_coeff IAC2-IOC9-IHOC 40.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOC-IOC9-IAC2)) """ then """ angle_coeff IHOC-IOC9-IAC2 40.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAC2-IOC10-IHOC)) """ then """ angle_coeff IAC2-IOC10-IHOC 40.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOC-IOC10-IAC2)) """ then """ angle_coeff IHOC-IOC10-IAC2 40.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC11-IS_AN-IOC11)) """ then """ angle_coeff IOC11-IS_AN-IOC11 130.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOC-IOC4-IAC1)) """ then """ angle_coeff IHOC-IOC4-IAC1 40.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IAC1-IOC4-IHOC)) """ then """ angle_coeff IAC1-IOC4-IHOC 40.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISC2-IOC12-ISC2)) """ then """ angle_coeff ISC2-IOC12-ISC2 170.000000000000000 144.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISC2-IOC12-ISC3)) """ then """ angle_coeff ISC2-IOC12-ISC3 170.000000000000000 139.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISC3-IOC12-ISC2)) """ then """ angle_coeff ISC3-IOC12-ISC2 170.000000000000000 139.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISC3-IOC12-ISC3)) """ then """ angle_coeff ISC3-IOC12-ISC3 170.000000000000000 174.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISC3-IOC14-IHOY)) """ then """ angle_coeff ISC3-IOC14-IHOY 50.000000000000000 125.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOC14-ISC3)) """ then """ angle_coeff IHOY-IOC14-ISC3 50.000000000000000 125.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC12-ISC2-IOC12)) """ then """ angle_coeff IOC12-ISC2-IOC12 170.000000000000000 100.200000000000003 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC12-ISC2-IOC13)) """ then """ angle_coeff IOC12-ISC2-IOC13 170.000000000000000 111.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC13-ISC2-IOC12)) """ then """ angle_coeff IOC13-ISC2-IOC12 170.000000000000000 111.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC12-ISC3-IOC12)) """ then """ angle_coeff IOC12-ISC3-IOC12 170.000000000000000 107.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC12-ISC3-IOC14)) """ then """ angle_coeff IOC12-ISC3-IOC14 170.000000000000000 111.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC14-ISC3-IOC12)) """ then """ angle_coeff IOC14-ISC3-IOC12 170.000000000000000 111.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC13-ISC2-IOC13)) """ then """ angle_coeff IOC13-ISC2-IOC13 170.000000000000000 112.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOAP1-IPAP-IOAP1)) """ then """ angle_coeff IOAP1-IPAP-IOAP1 125.000000000000000 109.469999999999999 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOP-IOAP1-IPAP)) """ then """ angle_coeff IHOP-IOAP1-IPAP 50.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IPAP-IOAP1-IHOP)) """ then """ angle_coeff IPAP-IOAP1-IHOP 50.000000000000000 115.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOPEO-ICPEO-ICPEO)) """ then """ angle_coeff IOPEO-ICPEO-ICPEO 70.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ICPEO-ICPEO-IOPEO)) """ then """ angle_coeff ICPEO-ICPEO-IOPEO 70.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOPEO-ICPEO-IHPEO)) """ then """ angle_coeff IOPEO-ICPEO-IHPEO 57.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHPEO-ICPEO-IOPEO)) """ then """ angle_coeff IHPEO-ICPEO-IOPEO 57.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHPEO-ICPEO-IHPEO)) """ then """ angle_coeff IHPEO-ICPEO-IHPEO 39.500000000000000 106.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ICPEO-ICPEO-IHPEO)) """ then """ angle_coeff ICPEO-ICPEO-IHPEO 44.399999999999999 110.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHPEO-ICPEO-ICPEO)) """ then """ angle_coeff IHPEO-ICPEO-ICPEO 44.399999999999999 110.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ICPEO-IOPEO-ICPEO)) """ then """ angle_coeff ICPEO-IOPEO-ICPEO 60.000000000000000 107.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOCS-ISCS-IOCS)) """ then """ angle_coeff IOCS-ISCS-IOCS 170.000000000000000 109.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IH_SC-IO_SC-IH_SC)) """ then """ angle_coeff IH_SC-IO_SC-IH_SC 50.000000000000000 104.500000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IH1O-IO2_SC-IH1O)) """ then """ angle_coeff IH1O-IO2_SC-IH1O 46.649999999999999 104.519999999999996 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC13-ISC2-IOC14)) """ then """ angle_coeff IOC13-ISC2-IOC14 170.000000000000000 111.739999999999995 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC14-ISC2-IOC13)) """ then """ angle_coeff IOC14-ISC2-IOC13 170.000000000000000 111.739999999999995 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC12-ISC2-IOC14)) """ then """ angle_coeff IOC12-ISC2-IOC14 170.000000000000000 101.019999999999996 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC14-ISC2-IOC12)) """ then """ angle_coeff IOC14-ISC2-IOC12 170.000000000000000 101.019999999999996 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISC2-IOC14-IHOY)) """ then """ angle_coeff ISC2-IOC14-IHOY 50.000000000000000 136.150000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOC14-ISC2)) """ then """ angle_coeff IHOY-IOC14-ISC2 50.000000000000000 136.150000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IOC14-ISC3-IOC14)) """ then """ angle_coeff IOC14-ISC3-IOC14 170.000000000000000 110.980000000000004 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISC2-IOC12-IHOY)) """ then """ angle_coeff ISC2-IOC12-IHOY 170.000000000000000 140.104099999999988 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOC12-ISC2)) """ then """ angle_coeff IHOY-IOC12-ISC2 170.000000000000000 140.104099999999988 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISC3-IOC12-IHOY)) """ then """ angle_coeff ISC3-IOC12-IHOY 170.000000000000000 135.330000000000013 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IHOY-IOC12-ISC3)) """ then """ angle_coeff IHOY-IOC12-ISC3 170.000000000000000 135.330000000000013 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM1-IMO1-ISM1)) """ then """ angle_coeff ISM1-IMO1-ISM1 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM1-IMO1-ISM2)) """ then """ angle_coeff ISM1-IMO1-ISM2 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM2-IMO1-ISM1)) """ then """ angle_coeff ISM2-IMO1-ISM1 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM1-IMO1-ISM3)) """ then """ angle_coeff ISM1-IMO1-ISM3 0.000000000000000 78.379999999999995 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM3-IMO1-ISM1)) """ then """ angle_coeff ISM3-IMO1-ISM1 0.000000000000000 78.379999999999995 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM1-IMO1-ISM4)) """ then """ angle_coeff ISM1-IMO1-ISM4 0.000000000000000 134.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM4-IMO1-ISM1)) """ then """ angle_coeff ISM4-IMO1-ISM1 0.000000000000000 134.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM1-IMO2-ISM1)) """ then """ angle_coeff ISM1-IMO2-ISM1 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM1-IMO2-ISM2)) """ then """ angle_coeff ISM1-IMO2-ISM2 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM2-IMO2-ISM1)) """ then """ angle_coeff ISM2-IMO2-ISM1 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM1-IMO2-ISM3)) """ then """ angle_coeff ISM1-IMO2-ISM3 0.000000000000000 78.379999999999995 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM3-IMO2-ISM1)) """ then """ angle_coeff ISM3-IMO2-ISM1 0.000000000000000 78.379999999999995 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM1-IMO2-ISM4)) """ then """ angle_coeff ISM1-IMO2-ISM4 0.000000000000000 134.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM4-IMO2-ISM1)) """ then """ angle_coeff ISM4-IMO2-ISM1 0.000000000000000 134.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM2-IMO1-ISM2)) """ then """ angle_coeff ISM2-IMO1-ISM2 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM2-IMO1-ISM3)) """ then """ angle_coeff ISM2-IMO1-ISM3 0.000000000000000 134.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM3-IMO1-ISM2)) """ then """ angle_coeff ISM3-IMO1-ISM2 0.000000000000000 134.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM2-IMO1-ISM4)) """ then """ angle_coeff ISM2-IMO1-ISM4 0.000000000000000 78.379999999999995 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM4-IMO1-ISM2)) """ then """ angle_coeff ISM4-IMO1-ISM2 0.000000000000000 78.379999999999995 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM2-IMO2-ISM2)) """ then """ angle_coeff ISM2-IMO2-ISM2 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM2-IMO2-ISM3)) """ then """ angle_coeff ISM2-IMO2-ISM3 0.000000000000000 134.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM3-IMO2-ISM2)) """ then """ angle_coeff ISM3-IMO2-ISM2 0.000000000000000 134.400000000000006 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM2-IMO2-ISM4)) """ then """ angle_coeff ISM2-IMO2-ISM4 0.000000000000000 78.379999999999995 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM4-IMO2-ISM2)) """ then """ angle_coeff ISM4-IMO2-ISM2 0.000000000000000 78.379999999999995 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM3-IMO1-ISM3)) """ then """ angle_coeff ISM3-IMO1-ISM3 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM3-IMO1-ISM4)) """ then """ angle_coeff ISM3-IMO1-ISM4 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM4-IMO1-ISM3)) """ then """ angle_coeff ISM4-IMO1-ISM3 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM3-IMO2-ISM3)) """ then """ angle_coeff ISM3-IMO2-ISM3 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM3-IMO2-ISM4)) """ then """ angle_coeff ISM3-IMO2-ISM4 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM4-IMO2-ISM3)) """ then """ angle_coeff ISM4-IMO2-ISM3 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM4-IMO1-ISM4)) """ then """ angle_coeff ISM4-IMO1-ISM4 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISM4-IMO2-ISM4)) """ then """ angle_coeff ISM4-IMO2-ISM4 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO1-ISM1-IMO2)) """ then """ angle_coeff IMO1-ISM1-IMO2 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO2-ISM1-IMO1)) """ then """ angle_coeff IMO2-ISM1-IMO1 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO1-ISM2-IMO2)) """ then """ angle_coeff IMO1-ISM2-IMO2 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO2-ISM2-IMO1)) """ then """ angle_coeff IMO2-ISM2-IMO1 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO1-ISM3-IMO2)) """ then """ angle_coeff IMO1-ISM3-IMO2 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO2-ISM3-IMO1)) """ then """ angle_coeff IMO2-ISM3-IMO1 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO1-ISM4-IMO2)) """ then """ angle_coeff IMO1-ISM4-IMO2 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO2-ISM4-IMO1)) """ then """ angle_coeff IMO2-ISM4-IMO1 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO1-ISM1-IMO1)) """ then """ angle_coeff IMO1-ISM1-IMO1 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO1-ISM2-IMO1)) """ then """ angle_coeff IMO1-ISM2-IMO1 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO1-ISM3-IMO1)) """ then """ angle_coeff IMO1-ISM3-IMO1 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO1-ISM4-IMO1)) """ then """ angle_coeff IMO1-ISM4-IMO1 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO2-ISM1-IMO2)) """ then """ angle_coeff IMO2-ISM1-IMO2 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO2-ISM2-IMO2)) """ then """ angle_coeff IMO2-ISM2-IMO2 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO2-ISM3-IMO2)) """ then """ angle_coeff IMO2-ISM3-IMO2 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IMO2-ISM4-IMO2)) """ then """ angle_coeff IMO2-ISM4-IMO2 205.000000000000000 84.319999999999993 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ICG1-ICG1-ICG1)) """ then """ angle_coeff ICG1-ICG1-ICG1 60.000000000000000 120.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ICG1-ICG1-ICGE)) """ then """ angle_coeff ICG1-ICG1-ICGE 50.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ICGE-ICG1-ICG1)) """ then """ angle_coeff ICGE-ICG1-ICG1 50.000000000000000 90.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ICGE-ICG1-ICGE)) """ then """ angle_coeff ICGE-ICG1-ICGE 50.000000000000000 180.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW1-IW1-ISW1)) """ then """ angle_coeff ISW1-IW1-ISW1 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW1-IW1-ISW2)) """ then """ angle_coeff ISW1-IW1-ISW2 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW2-IW1-ISW1)) """ then """ angle_coeff ISW2-IW1-ISW1 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW1-IW1-ISW3)) """ then """ angle_coeff ISW1-IW1-ISW3 0.000000000000000 81.591999999999999 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW3-IW1-ISW1)) """ then """ angle_coeff ISW3-IW1-ISW1 0.000000000000000 81.591999999999999 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW1-IW1-ISW4)) """ then """ angle_coeff ISW1-IW1-ISW4 1.500000000000000 135.516999999999996 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW4-IW1-ISW1)) """ then """ angle_coeff ISW4-IW1-ISW1 1.500000000000000 135.516999999999996 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW1-IW2-ISW2)) """ then """ angle_coeff ISW1-IW2-ISW2 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW2-IW2-ISW1)) """ then """ angle_coeff ISW2-IW2-ISW1 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW1-IW2-ISW3)) """ then """ angle_coeff ISW1-IW2-ISW3 1.500000000000000 81.591999999999999 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW3-IW2-ISW1)) """ then """ angle_coeff ISW3-IW2-ISW1 1.500000000000000 81.591999999999999 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW1-IW2-ISW4)) """ then """ angle_coeff ISW1-IW2-ISW4 1.500000000000000 135.516999999999996 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW4-IW2-ISW1)) """ then """ angle_coeff ISW4-IW2-ISW1 1.500000000000000 135.516999999999996 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW2-IW1-ISW3)) """ then """ angle_coeff ISW2-IW1-ISW3 1.500000000000000 135.516999999999996 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW3-IW1-ISW2)) """ then """ angle_coeff ISW3-IW1-ISW2 1.500000000000000 135.516999999999996 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW2-IW1-ISW4)) """ then """ angle_coeff ISW2-IW1-ISW4 1.500000000000000 81.591999999999999 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW4-IW1-ISW2)) """ then """ angle_coeff ISW4-IW1-ISW2 1.500000000000000 81.591999999999999 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW2-IW2-ISW2)) """ then """ angle_coeff ISW2-IW2-ISW2 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW2-IW2-ISW3)) """ then """ angle_coeff ISW2-IW2-ISW3 1.500000000000000 135.516999999999996 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW3-IW2-ISW2)) """ then """ angle_coeff ISW3-IW2-ISW2 1.500000000000000 135.516999999999996 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW2-IW2-ISW4)) """ then """ angle_coeff ISW2-IW2-ISW4 0.000000000000000 81.591999999999999 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW4-IW2-ISW2)) """ then """ angle_coeff ISW4-IW2-ISW2 0.000000000000000 81.591999999999999 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW3-IW1-ISW3)) """ then """ angle_coeff ISW3-IW1-ISW3 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW3-IW1-ISW4)) """ then """ angle_coeff ISW3-IW1-ISW4 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW4-IW1-ISW3)) """ then """ angle_coeff ISW4-IW1-ISW3 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW3-IW2-ISW4)) """ then """ angle_coeff ISW3-IW2-ISW4 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW4-IW2-ISW3)) """ then """ angle_coeff ISW4-IW2-ISW3 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,ISW4-IW2-ISW4)) """ then """ angle_coeff ISW4-IW2-ISW4 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW1-ISW1-IW2)) """ then """ angle_coeff IW1-ISW1-IW2 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW2-ISW1-IW1)) """ then """ angle_coeff IW2-ISW1-IW1 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW1-ISW2-IW2)) """ then """ angle_coeff IW1-ISW2-IW2 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW2-ISW2-IW1)) """ then """ angle_coeff IW2-ISW2-IW1 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW1-ISW3-IW2)) """ then """ angle_coeff IW1-ISW3-IW2 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW2-ISW3-IW1)) """ then """ angle_coeff IW2-ISW3-IW1 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW1-ISW4-IW2)) """ then """ angle_coeff IW1-ISW4-IW2 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW2-ISW4-IW1)) """ then """ angle_coeff IW2-ISW4-IW1 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW1-ISW1-IW1)) """ then """ angle_coeff IW1-ISW1-IW1 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW1-ISW2-IW1)) """ then """ angle_coeff IW1-ISW2-IW1 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW1-ISW3-IW1)) """ then """ angle_coeff IW1-ISW3-IW1 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW1-ISW4-IW1)) """ then """ angle_coeff IW1-ISW4-IW1 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW2-ISW1-IW2)) """ then """ angle_coeff IW2-ISW1-IW2 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW2-ISW2-IW2)) """ then """ angle_coeff IW2-ISW2-IW2 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW2-ISW3-IW2)) """ then """ angle_coeff IW2-ISW3-IW2 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,IW2-ISW4-IW2)) """ then """ angle_coeff IW2-ISW4-IW2 115.000000000000000 81.933000000000007 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,OCO1-COO-OCO1)) """ then """ angle_coeff OCO1-COO-OCO1 94.153000000000006 120.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,OCO1-COO-OCO2)) """ then """ angle_coeff OCO1-COO-OCO2 85.846999999999994 0.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,OCO2-COO-OCO1)) """ then """ angle_coeff OCO2-COO-OCO1 85.846999999999994 0.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,OCO2-COO-OCO2)) """ then """ angle_coeff OCO2-COO-OCO2 94.500000000000000 120.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,COO-OCO1-COO)) """ then """ angle_coeff COO-OCO1-COO 94.500000000000000 120.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(angle,COO-OCO2-COO)) """ then """ angle_coeff COO-OCO2-COO 94.500000000000000 120.000000000000000 0.000000000000000 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY7-IAY2-IOY5)) """ then """ dihedral_coeff IHOY-IOY7-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY7-IHOY)) """ then """ dihedral_coeff IOY5-IAY2-IOY7-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY7-IAY2-IOY8)) """ then """ dihedral_coeff IHOY-IOY7-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY7-IHOY)) """ then """ dihedral_coeff IOY8-IAY2-IOY7-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY7-IAY2-IOY4)) """ then """ dihedral_coeff IHOY-IOY7-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY7-IHOY)) """ then """ dihedral_coeff IOY4-IAY2-IOY7-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY7-IAY2-IOY6)) """ then """ dihedral_coeff IHOY-IOY7-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY7-IHOY)) """ then """ dihedral_coeff IOY6-IAY2-IOY7-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY7-IAY2-IOY9)) """ then """ dihedral_coeff IHOY-IOY7-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY7-IHOY)) """ then """ dihedral_coeff IOY9-IAY2-IOY7-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY4-IAY1-IOY6)) """ then """ dihedral_coeff IHOY-IOY4-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY4-IHOY)) """ then """ dihedral_coeff IOY6-IAY1-IOY4-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY4-IAY1-IOY9)) """ then """ dihedral_coeff IHOY-IOY4-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY4-IHOY)) """ then """ dihedral_coeff IOY9-IAY1-IOY4-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY4-IAY1-IOY7)) """ then """ dihedral_coeff IHOY-IOY4-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY4-IHOY)) """ then """ dihedral_coeff IOY7-IAY1-IOY4-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY4-IAY1-IOY5)) """ then """ dihedral_coeff IHOY-IOY4-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY1-IOY4-IHOY)) """ then """ dihedral_coeff IOY5-IAY1-IOY4-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY4-IAY1-IOY8)) """ then """ dihedral_coeff IHOY-IOY4-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY1-IOY4-IHOY)) """ then """ dihedral_coeff IOY8-IAY1-IOY4-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY4-IMY1-IOY6)) """ then """ dihedral_coeff IHOY-IOY4-IMY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IMY1-IOY4-IHOY)) """ then """ dihedral_coeff IOY6-IMY1-IOY4-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY4-IMY1-IOY9)) """ then """ dihedral_coeff IHOY-IOY4-IMY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IMY1-IOY4-IHOY)) """ then """ dihedral_coeff IOY9-IMY1-IOY4-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY4-IMY1-IOY7)) """ then """ dihedral_coeff IHOY-IOY4-IMY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IMY1-IOY4-IHOY)) """ then """ dihedral_coeff IOY7-IMY1-IOY4-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY4-IMY1-IOY5)) """ then """ dihedral_coeff IHOY-IOY4-IMY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IMY1-IOY4-IHOY)) """ then """ dihedral_coeff IOY5-IMY1-IOY4-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY4-IMY1-IOY8)) """ then """ dihedral_coeff IHOY-IOY4-IMY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IMY1-IOY4-IHOY)) """ then """ dihedral_coeff IOY8-IMY1-IOY4-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY7-IHOY)) """ then """ dihedral_coeff IOY6-IAY1-IOY7-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY7-IAY1-IOY6)) """ then """ dihedral_coeff IHOY-IOY7-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IMY1-IOY7-IHOY)) """ then """ dihedral_coeff IOY6-IMY1-IOY7-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY7-IMY1-IOY6)) """ then """ dihedral_coeff IHOY-IOY7-IMY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY7-IAY1-IOY4)) """ then """ dihedral_coeff IHOY-IOY7-IAY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY1-IOY7-IHOY)) """ then """ dihedral_coeff IOY4-IAY1-IOY7-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY7-IAY1-IOY5)) """ then """ dihedral_coeff IHOY-IOY7-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY1-IOY7-IHOY)) """ then """ dihedral_coeff IOY5-IAY1-IOY7-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY7-IAY1-IOY8)) """ then """ dihedral_coeff IHOY-IOY7-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY1-IOY7-IHOY)) """ then """ dihedral_coeff IOY8-IAY1-IOY7-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY7-IAY1-IOY9)) """ then """ dihedral_coeff IHOY-IOY7-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY7-IHOY)) """ then """ dihedral_coeff IOY9-IAY1-IOY7-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY7-IMY1-IOY4)) """ then """ dihedral_coeff IHOY-IOY7-IMY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IMY1-IOY7-IHOY)) """ then """ dihedral_coeff IOY4-IMY1-IOY7-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY7-IMY1-IOY5)) """ then """ dihedral_coeff IHOY-IOY7-IMY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IMY1-IOY7-IHOY)) """ then """ dihedral_coeff IOY5-IMY1-IOY7-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY7-IMY1-IOY8)) """ then """ dihedral_coeff IHOY-IOY7-IMY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IMY1-IOY7-IHOY)) """ then """ dihedral_coeff IOY8-IMY1-IOY7-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY7-IMY1-IOY9)) """ then """ dihedral_coeff IHOY-IOY7-IMY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IMY1-IOY7-IHOY)) """ then """ dihedral_coeff IOY9-IMY1-IOY7-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY4-IAY2-IOY9)) """ then """ dihedral_coeff IHOY-IOY4-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY4-IHOY)) """ then """ dihedral_coeff IOY9-IAY2-IOY4-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY4-IAY2-IOY5)) """ then """ dihedral_coeff IHOY-IOY4-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY4-IHOY)) """ then """ dihedral_coeff IOY5-IAY2-IOY4-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY4-IAY2-IOY6)) """ then """ dihedral_coeff IHOY-IOY4-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY4-IHOY)) """ then """ dihedral_coeff IOY6-IAY2-IOY4-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY4-IAY2-IOY8)) """ then """ dihedral_coeff IHOY-IOY4-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY4-IHOY)) """ then """ dihedral_coeff IOY8-IAY2-IOY4-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY4-IAY2-IOY7)) """ then """ dihedral_coeff IHOY-IOY4-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY4-IHOY)) """ then """ dihedral_coeff IOY7-IAY2-IOY4-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY1-IOY9-IHOK)) """ then """ dihedral_coeff IOY5-IAY1-IOY9-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY9-IAY1-IOY5)) """ then """ dihedral_coeff IHOK-IOY9-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY1-IOY9-IHOK)) """ then """ dihedral_coeff IOY8-IAY1-IOY9-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY9-IAY1-IOY8)) """ then """ dihedral_coeff IHOK-IOY9-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY9-IHOK)) """ then """ dihedral_coeff IOY6-IAY1-IOY9-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY9-IAY1-IOY6)) """ then """ dihedral_coeff IHOK-IOY9-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY9-IAY1-IOY4)) """ then """ dihedral_coeff IHOK-IOY9-IAY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY1-IOY9-IHOK)) """ then """ dihedral_coeff IOY4-IAY1-IOY9-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY9-IAY1-IOY7)) """ then """ dihedral_coeff IHOK-IOY9-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY9-IHOK)) """ then """ dihedral_coeff IOY7-IAY1-IOY9-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY1-IOY8-IHOK)) """ then """ dihedral_coeff IOY5-IAY1-IOY8-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY8-IAY1-IOY5)) """ then """ dihedral_coeff IHOK-IOY8-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY8-IAY1-IOY4)) """ then """ dihedral_coeff IHOK-IOY8-IAY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY1-IOY8-IHOK)) """ then """ dihedral_coeff IOY4-IAY1-IOY8-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY8-IAY1-IOY7)) """ then """ dihedral_coeff IHOK-IOY8-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY8-IHOK)) """ then """ dihedral_coeff IOY7-IAY1-IOY8-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY8-IAY1-IOY9)) """ then """ dihedral_coeff IHOK-IOY8-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY8-IHOK)) """ then """ dihedral_coeff IOY9-IAY1-IOY8-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY8-IAY1-IOY6)) """ then """ dihedral_coeff IHOK-IOY8-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY8-IHOK)) """ then """ dihedral_coeff IOY6-IAY1-IOY8-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY7-IAY2-IOY4)) """ then """ dihedral_coeff IHOK-IOY7-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY7-IHOK)) """ then """ dihedral_coeff IOY4-IAY2-IOY7-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY7-IAY2-IOY5)) """ then """ dihedral_coeff IHOK-IOY7-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY7-IHOK)) """ then """ dihedral_coeff IOY5-IAY2-IOY7-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY7-IAY2-IOY9)) """ then """ dihedral_coeff IHOK-IOY7-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY7-IHOK)) """ then """ dihedral_coeff IOY9-IAY2-IOY7-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY7-IAY2-IOY6)) """ then """ dihedral_coeff IHOK-IOY7-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY7-IHOK)) """ then """ dihedral_coeff IOY6-IAY2-IOY7-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY7-IAY2-IOY8)) """ then """ dihedral_coeff IHOK-IOY7-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY7-IHOK)) """ then """ dihedral_coeff IOY8-IAY2-IOY7-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY4-IAY2-IOY5)) """ then """ dihedral_coeff IAY1-IOY4-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY4-IAY1)) """ then """ dihedral_coeff IOY5-IAY2-IOY4-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY4-IAY2-IOY7)) """ then """ dihedral_coeff IAY1-IOY4-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY4-IAY1)) """ then """ dihedral_coeff IOY7-IAY2-IOY4-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY4-IAY2-IOY6)) """ then """ dihedral_coeff IAY1-IOY4-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY4-IAY1)) """ then """ dihedral_coeff IOY6-IAY2-IOY4-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY4-IAY2-IOY8)) """ then """ dihedral_coeff IAY1-IOY4-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY4-IAY1)) """ then """ dihedral_coeff IOY8-IAY2-IOY4-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY4-IAY2-IOY9)) """ then """ dihedral_coeff IAY1-IOY4-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY4-IAY1)) """ then """ dihedral_coeff IOY9-IAY2-IOY4-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY5-IAY2-IOY4)) """ then """ dihedral_coeff IAY1-IOY5-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY5-IAY1)) """ then """ dihedral_coeff IOY4-IAY2-IOY5-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY5-IAY2-IOY6)) """ then """ dihedral_coeff IAY1-IOY5-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY5-IAY1)) """ then """ dihedral_coeff IOY6-IAY2-IOY5-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY5-IAY2-IOY7)) """ then """ dihedral_coeff IAY1-IOY5-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY5-IAY1)) """ then """ dihedral_coeff IOY7-IAY2-IOY5-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY5-IAY2-IOY8)) """ then """ dihedral_coeff IAY1-IOY5-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY5-IAY1)) """ then """ dihedral_coeff IOY8-IAY2-IOY5-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY5-IAY2-IOY9)) """ then """ dihedral_coeff IAY1-IOY5-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY5-IAY1)) """ then """ dihedral_coeff IOY9-IAY2-IOY5-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY6-IAY2-IOY5)) """ then """ dihedral_coeff IAY1-IOY6-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY6-IAY1)) """ then """ dihedral_coeff IOY5-IAY2-IOY6-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY6-IAY2-IOY8)) """ then """ dihedral_coeff IAY1-IOY6-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY6-IAY1)) """ then """ dihedral_coeff IOY8-IAY2-IOY6-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY6-IAY2-IOY9)) """ then """ dihedral_coeff IAY1-IOY6-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY6-IAY1)) """ then """ dihedral_coeff IOY9-IAY2-IOY6-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY7-IAY2-IOY4)) """ then """ dihedral_coeff IAY1-IOY7-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY7-IAY1)) """ then """ dihedral_coeff IOY4-IAY2-IOY7-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY7-IAY2-IOY5)) """ then """ dihedral_coeff IAY1-IOY7-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY7-IAY1)) """ then """ dihedral_coeff IOY5-IAY2-IOY7-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY7-IAY2-IOY6)) """ then """ dihedral_coeff IAY1-IOY7-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY7-IAY1)) """ then """ dihedral_coeff IOY6-IAY2-IOY7-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY7-IAY2-IOY8)) """ then """ dihedral_coeff IAY1-IOY7-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY7-IAY1)) """ then """ dihedral_coeff IOY8-IAY2-IOY7-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY7-IAY2-IOY9)) """ then """ dihedral_coeff IAY1-IOY7-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY7-IAY1)) """ then """ dihedral_coeff IOY9-IAY2-IOY7-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY7-ISY1-IOY1)) """ then """ dihedral_coeff IAY1-IOY7-ISY1-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY1-IOY7-IAY1)) """ then """ dihedral_coeff IOY1-ISY1-IOY7-IAY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY7-ISY1-IOY2)) """ then """ dihedral_coeff IAY1-IOY7-ISY1-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY1-IOY7-IAY1)) """ then """ dihedral_coeff IOY2-ISY1-IOY7-IAY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY7-ISY1-IOY3)) """ then """ dihedral_coeff IAY1-IOY7-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY1-IOY7-IAY1)) """ then """ dihedral_coeff IOY3-ISY1-IOY7-IAY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY8-ISY2-IOY1)) """ then """ dihedral_coeff IAY1-IOY8-ISY2-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY2-IOY8-IAY1)) """ then """ dihedral_coeff IOY1-ISY2-IOY8-IAY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY8-ISY2-IOY3)) """ then """ dihedral_coeff IAY1-IOY8-ISY2-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY2-IOY8-IAY1)) """ then """ dihedral_coeff IOY3-ISY2-IOY8-IAY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY8-IAY2-IOY4)) """ then """ dihedral_coeff IAY1-IOY8-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY8-IAY1)) """ then """ dihedral_coeff IOY4-IAY2-IOY8-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY8-IAY2-IOY5)) """ then """ dihedral_coeff IAY1-IOY8-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY8-IAY1)) """ then """ dihedral_coeff IOY5-IAY2-IOY8-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY8-IAY2-IOY6)) """ then """ dihedral_coeff IAY1-IOY8-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY8-IAY1)) """ then """ dihedral_coeff IOY6-IAY2-IOY8-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY8-IAY2-IOY7)) """ then """ dihedral_coeff IAY1-IOY8-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY8-IAY1)) """ then """ dihedral_coeff IOY7-IAY2-IOY8-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY8-IAY2-IOY9)) """ then """ dihedral_coeff IAY1-IOY8-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY8-IAY1)) """ then """ dihedral_coeff IOY9-IAY2-IOY8-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY9-IAY2-IOY5)) """ then """ dihedral_coeff IAY1-IOY9-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY9-IAY1)) """ then """ dihedral_coeff IOY5-IAY2-IOY9-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY9-IAY2-IOY6)) """ then """ dihedral_coeff IAY1-IOY9-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY9-IAY1)) """ then """ dihedral_coeff IOY6-IAY2-IOY9-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY9-IAY2-IOY8)) """ then """ dihedral_coeff IAY1-IOY9-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY9-IAY1)) """ then """ dihedral_coeff IOY8-IAY2-IOY9-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IMY1-IOY7-ISY1)) """ then """ dihedral_coeff IOY4-IMY1-IOY7-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY7-IMY1-IOY4)) """ then """ dihedral_coeff ISY1-IOY7-IMY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY4-IMY1)) """ then """ dihedral_coeff IOY9-IAY2-IOY4-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY4-IAY2-IOY9)) """ then """ dihedral_coeff IMY1-IOY4-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY4-IAY2-IOY7)) """ then """ dihedral_coeff IMY1-IOY4-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY4-IMY1)) """ then """ dihedral_coeff IOY7-IAY2-IOY4-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IMY1-IOY7-ISY1)) """ then """ dihedral_coeff IOY9-IMY1-IOY7-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY7-IMY1-IOY9)) """ then """ dihedral_coeff ISY1-IOY7-IMY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY2-IOY5-IMY1)) """ then """ dihedral_coeff IOC24-ISY2-IOY5-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY5-ISY2-IOC24)) """ then """ dihedral_coeff IMY1-IOY5-ISY2-IOC24 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY7-ISY1-IOC24)) """ then """ dihedral_coeff IMY1-IOY7-ISY1-IOC24 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY1-IOY7-IMY1)) """ then """ dihedral_coeff IOC24-ISY1-IOY7-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IMY1-IOY7-ISY1)) """ then """ dihedral_coeff IOY6-IMY1-IOY7-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY7-IMY1-IOY6)) """ then """ dihedral_coeff ISY1-IOY7-IMY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY4-IMY1)) """ then """ dihedral_coeff IOY8-IAY2-IOY4-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY4-IAY2-IOY8)) """ then """ dihedral_coeff IMY1-IOY4-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY8-ISY2-IOC24)) """ then """ dihedral_coeff IMY1-IOY8-ISY2-IOC24 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY2-IOY8-IMY1)) """ then """ dihedral_coeff IOC24-ISY2-IOY8-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY8-ISY2-IOY3)) """ then """ dihedral_coeff IMY1-IOY8-ISY2-IOY3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY2-IOY8-IMY1)) """ then """ dihedral_coeff IOY3-ISY2-IOY8-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY8-ISY2-IOY2)) """ then """ dihedral_coeff IMY1-IOY8-ISY2-IOY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY2-IOY8-IMY1)) """ then """ dihedral_coeff IOY2-ISY2-IOY8-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IMY1-IOY5-IAY2)) """ then """ dihedral_coeff IOY6-IMY1-IOY5-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY5-IMY1-IOY6)) """ then """ dihedral_coeff IAY2-IOY5-IMY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IMY1-IOY8-IAY2)) """ then """ dihedral_coeff IOY6-IMY1-IOY8-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY8-IMY1-IOY6)) """ then """ dihedral_coeff IAY2-IOY8-IMY1-IOY6 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IMY1-IOY9-IHOY)) """ then """ dihedral_coeff IOY6-IMY1-IOY9-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY9-IMY1-IOY6)) """ then """ dihedral_coeff IHOY-IOY9-IMY1-IOY6 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY6-IMY1-IOY7)) """ then """ dihedral_coeff IHOY-IOY6-IMY1-IOY7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IMY1-IOY6-IHOY)) """ then """ dihedral_coeff IOY7-IMY1-IOY6-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY6-IMY1-IOY4)) """ then """ dihedral_coeff IHOY-IOY6-IMY1-IOY4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IMY1-IOY6-IHOY)) """ then """ dihedral_coeff IOY4-IMY1-IOY6-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY6-IMY1-IOY5)) """ then """ dihedral_coeff IHOY-IOY6-IMY1-IOY5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IMY1-IOY6-IHOY)) """ then """ dihedral_coeff IOY5-IMY1-IOY6-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY6-IMY1-IOY8)) """ then """ dihedral_coeff IHOY-IOY6-IMY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IMY1-IOY6-IHOY)) """ then """ dihedral_coeff IOY8-IMY1-IOY6-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY6-IMY1-IOY9)) """ then """ dihedral_coeff IHOY-IOY6-IMY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IMY1-IOY6-IHOY)) """ then """ dihedral_coeff IOY9-IMY1-IOY6-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IMY1-IOY5-IAY2)) """ then """ dihedral_coeff IOY7-IMY1-IOY5-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY5-IMY1-IOY7)) """ then """ dihedral_coeff IAY2-IOY5-IMY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IMY1-IOY8-IAY2)) """ then """ dihedral_coeff IOY7-IMY1-IOY8-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY8-IMY1-IOY7)) """ then """ dihedral_coeff IAY2-IOY8-IMY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IMY1-IOY9-IHOY)) """ then """ dihedral_coeff IOY7-IMY1-IOY9-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY9-IMY1-IOY7)) """ then """ dihedral_coeff IHOY-IOY9-IMY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY5-IMY1-IOY4)) """ then """ dihedral_coeff IAY2-IOY5-IMY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IMY1-IOY5-IAY2)) """ then """ dihedral_coeff IOY4-IMY1-IOY5-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY5-IMY1-IOY8)) """ then """ dihedral_coeff IAY2-IOY5-IMY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IMY1-IOY5-IAY2)) """ then """ dihedral_coeff IOY8-IMY1-IOY5-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY5-IMY1-IOY9)) """ then """ dihedral_coeff IAY2-IOY5-IMY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IMY1-IOY5-IAY2)) """ then """ dihedral_coeff IOY9-IMY1-IOY5-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY8-IMY1-IOY4)) """ then """ dihedral_coeff IAY2-IOY8-IMY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IMY1-IOY8-IAY2)) """ then """ dihedral_coeff IOY4-IMY1-IOY8-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY8-IMY1-IOY5)) """ then """ dihedral_coeff IAY2-IOY8-IMY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IMY1-IOY8-IAY2)) """ then """ dihedral_coeff IOY5-IMY1-IOY8-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY8-IMY1-IOY9)) """ then """ dihedral_coeff IAY2-IOY8-IMY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IMY1-IOY8-IAY2)) """ then """ dihedral_coeff IOY9-IMY1-IOY8-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IMY1-IOY9-IHOY)) """ then """ dihedral_coeff IOY4-IMY1-IOY9-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY9-IMY1-IOY4)) """ then """ dihedral_coeff IHOY-IOY9-IMY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IMY1-IOY9-IHOY)) """ then """ dihedral_coeff IOY5-IMY1-IOY9-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY9-IMY1-IOY5)) """ then """ dihedral_coeff IHOY-IOY9-IMY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IMY1-IOY9-IHOY)) """ then """ dihedral_coeff IOY8-IMY1-IOY9-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY9-IMY1-IOY8)) """ then """ dihedral_coeff IHOY-IOY9-IMY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY4-IMY1)) """ then """ dihedral_coeff IOY5-IAY2-IOY4-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY4-IAY2-IOY5)) """ then """ dihedral_coeff IMY1-IOY4-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY4-IMY1)) """ then """ dihedral_coeff IOY6-IAY2-IOY4-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY4-IAY2-IOY6)) """ then """ dihedral_coeff IMY1-IOY4-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY1-IOY4-IMY1)) """ then """ dihedral_coeff IOY1-ISY1-IOY4-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY4-ISY1-IOY1)) """ then """ dihedral_coeff IMY1-IOY4-ISY1-IOY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY2-IOY5-IMY1)) """ then """ dihedral_coeff IOY3-ISY2-IOY5-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY5-ISY2-IOY3)) """ then """ dihedral_coeff IMY1-IOY5-ISY2-IOY3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY2-IOY5-IMY1)) """ then """ dihedral_coeff IOY1-ISY2-IOY5-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY5-ISY2-IOY1)) """ then """ dihedral_coeff IMY1-IOY5-ISY2-IOY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY6-IAY2-IOY5)) """ then """ dihedral_coeff IMY1-IOY6-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY6-IMY1)) """ then """ dihedral_coeff IOY5-IAY2-IOY6-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY6-IAY2-IOY8)) """ then """ dihedral_coeff IMY1-IOY6-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY6-IMY1)) """ then """ dihedral_coeff IOY8-IAY2-IOY6-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY6-IAY2-IOY4)) """ then """ dihedral_coeff IMY1-IOY6-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY6-IMY1)) """ then """ dihedral_coeff IOY4-IAY2-IOY6-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY6-IAY2-IOY9)) """ then """ dihedral_coeff IMY1-IOY6-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY6-IMY1)) """ then """ dihedral_coeff IOY9-IAY2-IOY6-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY6-IAY2-IOY7)) """ then """ dihedral_coeff IMY1-IOY6-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY6-IMY1)) """ then """ dihedral_coeff IOY7-IAY2-IOY6-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY9-IAY2-IOY5)) """ then """ dihedral_coeff IMY1-IOY9-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY9-IMY1)) """ then """ dihedral_coeff IOY5-IAY2-IOY9-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY9-IAY2-IOY8)) """ then """ dihedral_coeff IMY1-IOY9-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY9-IMY1)) """ then """ dihedral_coeff IOY8-IAY2-IOY9-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY9-IAY2-IOY4)) """ then """ dihedral_coeff IMY1-IOY9-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY9-IMY1)) """ then """ dihedral_coeff IOY4-IAY2-IOY9-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY9-IAY2-IOY6)) """ then """ dihedral_coeff IMY1-IOY9-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY9-IMY1)) """ then """ dihedral_coeff IOY6-IAY2-IOY9-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY9-IAY2-IOY7)) """ then """ dihedral_coeff IMY1-IOY9-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY9-IMY1)) """ then """ dihedral_coeff IOY7-IAY2-IOY9-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY7-ISY1-IOY2)) """ then """ dihedral_coeff IMY1-IOY7-ISY1-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY1-IOY7-IMY1)) """ then """ dihedral_coeff IOY2-ISY1-IOY7-IMY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY7-ISY1-IOY1)) """ then """ dihedral_coeff IMY1-IOY7-ISY1-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY1-IOY7-IMY1)) """ then """ dihedral_coeff IOY1-ISY1-IOY7-IMY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY7-ISY1-IOY3)) """ then """ dihedral_coeff IMY1-IOY7-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY1-IOY7-IMY1)) """ then """ dihedral_coeff IOY3-ISY1-IOY7-IMY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY7-IAY2-IOY5)) """ then """ dihedral_coeff IMY1-IOY7-IAY2-IOY5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY7-IMY1)) """ then """ dihedral_coeff IOY5-IAY2-IOY7-IMY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY7-IAY2-IOY8)) """ then """ dihedral_coeff IMY1-IOY7-IAY2-IOY8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY7-IMY1)) """ then """ dihedral_coeff IOY8-IAY2-IOY7-IMY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY7-IAY2-IOY4)) """ then """ dihedral_coeff IMY1-IOY7-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY7-IMY1)) """ then """ dihedral_coeff IOY4-IAY2-IOY7-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY7-IAY2-IOY6)) """ then """ dihedral_coeff IMY1-IOY7-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY7-IMY1)) """ then """ dihedral_coeff IOY6-IAY2-IOY7-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY7-IAY2-IOY9)) """ then """ dihedral_coeff IMY1-IOY7-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY7-IMY1)) """ then """ dihedral_coeff IOY9-IAY2-IOY7-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY8-IAY2-IOY6)) """ then """ dihedral_coeff IMY1-IOY8-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY8-IMY1)) """ then """ dihedral_coeff IOY6-IAY2-IOY8-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY8-IAY2-IOY7)) """ then """ dihedral_coeff IMY1-IOY8-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY8-IMY1)) """ then """ dihedral_coeff IOY7-IAY2-IOY8-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY8-IAY2-IOY9)) """ then """ dihedral_coeff IMY1-IOY8-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY8-IMY1)) """ then """ dihedral_coeff IOY9-IAY2-IOY8-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY8-ISY2-IOY1)) """ then """ dihedral_coeff IMY1-IOY8-ISY2-IOY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY2-IOY8-IMY1)) """ then """ dihedral_coeff IOY1-ISY2-IOY8-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY5-ISY2-IOY2)) """ then """ dihedral_coeff IMY1-IOY5-ISY2-IOY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY2-IOY5-IMY1)) """ then """ dihedral_coeff IOY2-ISY2-IOY5-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY5-IAY2-IOY8)) """ then """ dihedral_coeff IMY1-IOY5-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY5-IMY1)) """ then """ dihedral_coeff IOY8-IAY2-IOY5-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY5-IAY2-IOY4)) """ then """ dihedral_coeff IMY1-IOY5-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY5-IMY1)) """ then """ dihedral_coeff IOY4-IAY2-IOY5-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY5-IAY2-IOY6)) """ then """ dihedral_coeff IMY1-IOY5-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY5-IMY1)) """ then """ dihedral_coeff IOY6-IAY2-IOY5-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY5-IAY2-IOY9)) """ then """ dihedral_coeff IMY1-IOY5-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY5-IMY1)) """ then """ dihedral_coeff IOY9-IAY2-IOY5-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY5-IAY2-IOY7)) """ then """ dihedral_coeff IMY1-IOY5-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY5-IMY1)) """ then """ dihedral_coeff IOY7-IAY2-IOY5-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY8-IAY2-IOY5)) """ then """ dihedral_coeff IMY1-IOY8-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY8-IMY1)) """ then """ dihedral_coeff IOY5-IAY2-IOY8-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY8-IAY2-IOY4)) """ then """ dihedral_coeff IMY1-IOY8-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY8-IMY1)) """ then """ dihedral_coeff IOY4-IAY2-IOY8-IMY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY4-IMY1-IOY6)) """ then """ dihedral_coeff IAY2-IOY4-IMY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IMY1-IOY4-IAY2)) """ then """ dihedral_coeff IOY6-IMY1-IOY4-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY4-IMY1-IOY9)) """ then """ dihedral_coeff IAY2-IOY4-IMY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IMY1-IOY4-IAY2)) """ then """ dihedral_coeff IOY9-IMY1-IOY4-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY4-IMY1-IOY7)) """ then """ dihedral_coeff IAY2-IOY4-IMY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IMY1-IOY4-IAY2)) """ then """ dihedral_coeff IOY7-IMY1-IOY4-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY4-IMY1-IOY5)) """ then """ dihedral_coeff IAY2-IOY4-IMY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IMY1-IOY4-IAY2)) """ then """ dihedral_coeff IOY5-IMY1-IOY4-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY4-IMY1-IOY8)) """ then """ dihedral_coeff IAY2-IOY4-IMY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IMY1-IOY4-IAY2)) """ then """ dihedral_coeff IOY8-IMY1-IOY4-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY7-IMY1-IOY4)) """ then """ dihedral_coeff IAY2-IOY7-IMY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IMY1-IOY7-IAY2)) """ then """ dihedral_coeff IOY4-IMY1-IOY7-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY7-IMY1-IOY6)) """ then """ dihedral_coeff IAY2-IOY7-IMY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IMY1-IOY7-IAY2)) """ then """ dihedral_coeff IOY6-IMY1-IOY7-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY7-IMY1-IOY9)) """ then """ dihedral_coeff IAY2-IOY7-IMY1-IOY9 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IMY1-IOY7-IAY2)) """ then """ dihedral_coeff IOY9-IMY1-IOY7-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY7-IMY1-IOY5)) """ then """ dihedral_coeff IAY2-IOY7-IMY1-IOY5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IMY1-IOY7-IAY2)) """ then """ dihedral_coeff IOY5-IMY1-IOY7-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY7-IMY1-IOY8)) """ then """ dihedral_coeff IAY2-IOY7-IMY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IMY1-IOY7-IAY2)) """ then """ dihedral_coeff IOY8-IMY1-IOY7-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY4-IAY1-IOY7)) """ then """ dihedral_coeff IAY2-IOY4-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY4-IAY2)) """ then """ dihedral_coeff IOY7-IAY1-IOY4-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY5-IAY1-IOY8)) """ then """ dihedral_coeff IAY2-IOY5-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY1-IOY5-IAY2)) """ then """ dihedral_coeff IOY8-IAY1-IOY5-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY6-IAY1-IOY4)) """ then """ dihedral_coeff IAY2-IOY6-IAY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY1-IOY6-IAY2)) """ then """ dihedral_coeff IOY4-IAY1-IOY6-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY6-IAY1-IOY5)) """ then """ dihedral_coeff IAY2-IOY6-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY1-IOY6-IAY2)) """ then """ dihedral_coeff IOY5-IAY1-IOY6-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY6-IAY1-IOY7)) """ then """ dihedral_coeff IAY2-IOY6-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY6-IAY2)) """ then """ dihedral_coeff IOY7-IAY1-IOY6-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY6-IAY1-IOY8)) """ then """ dihedral_coeff IAY2-IOY6-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY1-IOY6-IAY2)) """ then """ dihedral_coeff IOY8-IAY1-IOY6-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY6-IAY1-IOY9)) """ then """ dihedral_coeff IAY2-IOY6-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY6-IAY2)) """ then """ dihedral_coeff IOY9-IAY1-IOY6-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY7-ISY1-IOY2)) """ then """ dihedral_coeff IAY2-IOY7-ISY1-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY1-IOY7-IAY2)) """ then """ dihedral_coeff IOY2-ISY1-IOY7-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY7-ISY1-IOY3)) """ then """ dihedral_coeff IAY2-IOY7-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY1-IOY7-IAY2)) """ then """ dihedral_coeff IOY3-ISY1-IOY7-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY7-IAY1-IOY4)) """ then """ dihedral_coeff IAY2-IOY7-IAY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY1-IOY7-IAY2)) """ then """ dihedral_coeff IOY4-IAY1-IOY7-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY8-ISY2-IOY1)) """ then """ dihedral_coeff IAY2-IOY8-ISY2-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY2-IOY8-IAY2)) """ then """ dihedral_coeff IOY1-ISY2-IOY8-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY8-ISY2-IOY2)) """ then """ dihedral_coeff IAY2-IOY8-ISY2-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY2-IOY8-IAY2)) """ then """ dihedral_coeff IOY2-ISY2-IOY8-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY8-ISY2-IOY3)) """ then """ dihedral_coeff IAY2-IOY8-ISY2-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY2-IOY8-IAY2)) """ then """ dihedral_coeff IOY3-ISY2-IOY8-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY8-IAY1-IOY5)) """ then """ dihedral_coeff IAY2-IOY8-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY1-IOY8-IAY2)) """ then """ dihedral_coeff IOY5-IAY1-IOY8-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY9-IAY1-IOY4)) """ then """ dihedral_coeff IAY2-IOY9-IAY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY1-IOY9-IAY2)) """ then """ dihedral_coeff IOY4-IAY1-IOY9-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY9-IAY1-IOY5)) """ then """ dihedral_coeff IAY2-IOY9-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY1-IOY9-IAY2)) """ then """ dihedral_coeff IOY5-IAY1-IOY9-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY9-IAY1-IOY6)) """ then """ dihedral_coeff IAY2-IOY9-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY9-IAY2)) """ then """ dihedral_coeff IOY6-IAY1-IOY9-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY9-IAY1-IOY7)) """ then """ dihedral_coeff IAY2-IOY9-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY9-IAY2)) """ then """ dihedral_coeff IOY7-IAY1-IOY9-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY9-IAY1-IOY8)) """ then """ dihedral_coeff IAY2-IOY9-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY1-IOY9-IAY2)) """ then """ dihedral_coeff IOY8-IAY1-IOY9-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY6-IMY1-IOY7)) """ then """ dihedral_coeff IAY2-IOY6-IMY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IMY1-IOY6-IAY2)) """ then """ dihedral_coeff IOY7-IMY1-IOY6-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY6-IMY1-IOY4)) """ then """ dihedral_coeff IAY2-IOY6-IMY1-IOY4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IMY1-IOY6-IAY2)) """ then """ dihedral_coeff IOY4-IMY1-IOY6-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY6-IMY1-IOY5)) """ then """ dihedral_coeff IAY2-IOY6-IMY1-IOY5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IMY1-IOY6-IAY2)) """ then """ dihedral_coeff IOY5-IMY1-IOY6-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY6-IMY1-IOY8)) """ then """ dihedral_coeff IAY2-IOY6-IMY1-IOY8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IMY1-IOY6-IAY2)) """ then """ dihedral_coeff IOY8-IMY1-IOY6-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY6-IMY1-IOY9)) """ then """ dihedral_coeff IAY2-IOY6-IMY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IMY1-IOY6-IAY2)) """ then """ dihedral_coeff IOY9-IMY1-IOY6-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY9-IMY1-IOY6)) """ then """ dihedral_coeff IAY2-IOY9-IMY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IMY1-IOY9-IAY2)) """ then """ dihedral_coeff IOY6-IMY1-IOY9-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY9-IMY1-IOY7)) """ then """ dihedral_coeff IAY2-IOY9-IMY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IMY1-IOY9-IAY2)) """ then """ dihedral_coeff IOY7-IMY1-IOY9-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY9-IMY1-IOY4)) """ then """ dihedral_coeff IAY2-IOY9-IMY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IMY1-IOY9-IAY2)) """ then """ dihedral_coeff IOY4-IMY1-IOY9-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY9-IMY1-IOY5)) """ then """ dihedral_coeff IAY2-IOY9-IMY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IMY1-IOY9-IAY2)) """ then """ dihedral_coeff IOY5-IMY1-IOY9-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY9-IMY1-IOY8)) """ then """ dihedral_coeff IAY2-IOY9-IMY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IMY1-IOY9-IAY2)) """ then """ dihedral_coeff IOY8-IMY1-IOY9-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY1-ISY2-IOY3)) """ then """ dihedral_coeff ISY1-IOY1-ISY2-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY2-IOY1-ISY1)) """ then """ dihedral_coeff IOY3-ISY2-IOY1-ISY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY1-ISY2-IOY8)) """ then """ dihedral_coeff ISY1-IOY1-ISY2-IOY8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-ISY2-IOY1-ISY1)) """ then """ dihedral_coeff IOY8-ISY2-IOY1-ISY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY2-ISY2-IOY1)) """ then """ dihedral_coeff ISY1-IOY2-ISY2-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY2-IOY2-ISY1)) """ then """ dihedral_coeff IOY1-ISY2-IOY2-ISY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY2-ISY2-IOY3)) """ then """ dihedral_coeff ISY1-IOY2-ISY2-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY2-IOY2-ISY1)) """ then """ dihedral_coeff IOY3-ISY2-IOY2-ISY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY2-ISY2-IOY8)) """ then """ dihedral_coeff ISY1-IOY2-ISY2-IOY8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-ISY2-IOY2-ISY1)) """ then """ dihedral_coeff IOY8-ISY2-IOY2-ISY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY3-ISY2-IOY1)) """ then """ dihedral_coeff ISY1-IOY3-ISY2-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY2-IOY3-ISY1)) """ then """ dihedral_coeff IOY1-ISY2-IOY3-ISY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY3-ISY2-IOY8)) """ then """ dihedral_coeff ISY1-IOY3-ISY2-IOY8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-ISY2-IOY3-ISY1)) """ then """ dihedral_coeff IOY8-ISY2-IOY3-ISY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY7-IAY1-IOY5)) """ then """ dihedral_coeff ISY1-IOY7-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY1-IOY7-ISY1)) """ then """ dihedral_coeff IOY5-IAY1-IOY7-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY7-IAY1-IOY8)) """ then """ dihedral_coeff ISY1-IOY7-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY1-IOY7-ISY1)) """ then """ dihedral_coeff IOY8-IAY1-IOY7-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY7-IMY1-IOY5)) """ then """ dihedral_coeff ISY1-IOY7-IMY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IMY1-IOY7-ISY1)) """ then """ dihedral_coeff IOY5-IMY1-IOY7-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY7-IMY1-IOY8)) """ then """ dihedral_coeff ISY1-IOY7-IMY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IMY1-IOY7-ISY1)) """ then """ dihedral_coeff IOY8-IMY1-IOY7-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY7-IAY2-IOY8)) """ then """ dihedral_coeff ISY1-IOY7-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY7-ISY1)) """ then """ dihedral_coeff IOY8-IAY2-IOY7-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY4-IMY1-IOY6)) """ then """ dihedral_coeff ISY1-IOY4-IMY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IMY1-IOY4-ISY1)) """ then """ dihedral_coeff IOY6-IMY1-IOY4-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY4-IMY1-IOY7)) """ then """ dihedral_coeff ISY1-IOY4-IMY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IMY1-IOY4-ISY1)) """ then """ dihedral_coeff IOY7-IMY1-IOY4-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY4-IMY1-IOY5)) """ then """ dihedral_coeff ISY1-IOY4-IMY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IMY1-IOY4-ISY1)) """ then """ dihedral_coeff IOY5-IMY1-IOY4-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY4-IMY1-IOY8)) """ then """ dihedral_coeff ISY1-IOY4-IMY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IMY1-IOY4-ISY1)) """ then """ dihedral_coeff IOY8-IMY1-IOY4-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY4-IMY1-IOY9)) """ then """ dihedral_coeff ISY1-IOY4-IMY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IMY1-IOY4-ISY1)) """ then """ dihedral_coeff IOY9-IMY1-IOY4-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY2-ISY1-IOY7)) """ then """ dihedral_coeff ISY2-IOY2-ISY1-IOY7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-ISY1-IOY2-ISY2)) """ then """ dihedral_coeff IOY7-ISY1-IOY2-ISY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY2-ISY1-IOY1)) """ then """ dihedral_coeff ISY2-IOY2-ISY1-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY1-IOY2-ISY2)) """ then """ dihedral_coeff IOY1-ISY1-IOY2-ISY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY3-ISY1-IOY2)) """ then """ dihedral_coeff ISY2-IOY3-ISY1-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY1-IOY3-ISY2)) """ then """ dihedral_coeff IOY2-ISY1-IOY3-ISY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY3-ISY1-IOY7)) """ then """ dihedral_coeff ISY2-IOY3-ISY1-IOY7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-ISY1-IOY3-ISY2)) """ then """ dihedral_coeff IOY7-ISY1-IOY3-ISY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY8-IAY2-IOY7)) """ then """ dihedral_coeff ISY2-IOY8-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY8-ISY2)) """ then """ dihedral_coeff IOY7-IAY2-IOY8-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY5-IMY1-IOY7)) """ then """ dihedral_coeff ISY2-IOY5-IMY1-IOY7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IMY1-IOY5-ISY2)) """ then """ dihedral_coeff IOY7-IMY1-IOY5-ISY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY5-IMY1-IOY4)) """ then """ dihedral_coeff ISY2-IOY5-IMY1-IOY4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IMY1-IOY5-ISY2)) """ then """ dihedral_coeff IOY4-IMY1-IOY5-ISY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY5-IMY1-IOY8)) """ then """ dihedral_coeff ISY2-IOY5-IMY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IMY1-IOY5-ISY2)) """ then """ dihedral_coeff IOY8-IMY1-IOY5-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY1-IOY1-ISY2)) """ then """ dihedral_coeff IOY2-ISY1-IOY1-ISY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY1-ISY1-IOY2)) """ then """ dihedral_coeff ISY2-IOY1-ISY1-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY1-IOY5-IAY2)) """ then """ dihedral_coeff IOY4-IAY1-IOY5-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY5-IAY1-IOY4)) """ then """ dihedral_coeff IAY2-IOY5-IAY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY1-IOY5-IHOK)) """ then """ dihedral_coeff IOY4-IAY1-IOY5-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY5-IAY1-IOY4)) """ then """ dihedral_coeff IHOK-IOY5-IAY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY1-IOY6-IHOK)) """ then """ dihedral_coeff IOY4-IAY1-IOY6-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY6-IAY1-IOY4)) """ then """ dihedral_coeff IHOK-IOY6-IAY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY1-IOY7-ISY1)) """ then """ dihedral_coeff IOY4-IAY1-IOY7-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY7-IAY1-IOY4)) """ then """ dihedral_coeff ISY1-IOY7-IAY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY1-IOY8-IAY2)) """ then """ dihedral_coeff IOY4-IAY1-IOY8-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY8-IAY1-IOY4)) """ then """ dihedral_coeff IAY2-IOY8-IAY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY1-IOY8-ISY2)) """ then """ dihedral_coeff IOY4-IAY1-IOY8-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY8-IAY1-IOY4)) """ then """ dihedral_coeff ISY2-IOY8-IAY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IMY1-IOY8-ISY2)) """ then """ dihedral_coeff IOY4-IMY1-IOY8-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY8-IMY1-IOY4)) """ then """ dihedral_coeff ISY2-IOY8-IMY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY1-IOY9-IHOY)) """ then """ dihedral_coeff IOY4-IAY1-IOY9-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY9-IAY1-IOY4)) """ then """ dihedral_coeff IHOY-IOY9-IAY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY5-IHOK)) """ then """ dihedral_coeff IOY4-IAY2-IOY5-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY5-IAY2-IOY4)) """ then """ dihedral_coeff IHOK-IOY5-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY6-IHOK)) """ then """ dihedral_coeff IOY4-IAY2-IOY6-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY6-IAY2-IOY4)) """ then """ dihedral_coeff IHOK-IOY6-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY7-ISY1)) """ then """ dihedral_coeff IOY4-IAY2-IOY7-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY7-IAY2-IOY4)) """ then """ dihedral_coeff ISY1-IOY7-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY8-ISY2)) """ then """ dihedral_coeff IOY4-IAY2-IOY8-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY8-IAY2-IOY4)) """ then """ dihedral_coeff ISY2-IOY8-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY9-IHOY)) """ then """ dihedral_coeff IOY4-IAY2-IOY9-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY9-IAY2-IOY4)) """ then """ dihedral_coeff IHOY-IOY9-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY1-IOY8-ISY2)) """ then """ dihedral_coeff IOY5-IAY1-IOY8-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY8-IAY1-IOY5)) """ then """ dihedral_coeff ISY2-IOY8-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IMY1-IOY8-ISY2)) """ then """ dihedral_coeff IOY5-IMY1-IOY8-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY8-IMY1-IOY5)) """ then """ dihedral_coeff ISY2-IOY8-IMY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY4-IHOK)) """ then """ dihedral_coeff IOY5-IAY2-IOY4-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY4-IAY2-IOY5)) """ then """ dihedral_coeff IHOK-IOY4-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY6-IHOK)) """ then """ dihedral_coeff IOY5-IAY2-IOY6-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY6-IAY2-IOY5)) """ then """ dihedral_coeff IHOK-IOY6-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY7-ISY1)) """ then """ dihedral_coeff IOY5-IAY2-IOY7-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY7-IAY2-IOY5)) """ then """ dihedral_coeff ISY1-IOY7-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY8-ISY2)) """ then """ dihedral_coeff IOY5-IAY2-IOY8-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY8-IAY2-IOY5)) """ then """ dihedral_coeff ISY2-IOY8-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY9-IHOY)) """ then """ dihedral_coeff IOY5-IAY2-IOY9-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY9-IAY2-IOY5)) """ then """ dihedral_coeff IHOY-IOY9-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY4-IHOK)) """ then """ dihedral_coeff IOY6-IAY1-IOY4-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY4-IAY1-IOY6)) """ then """ dihedral_coeff IHOK-IOY4-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY5-IAY2)) """ then """ dihedral_coeff IOY6-IAY1-IOY5-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY5-IAY1-IOY6)) """ then """ dihedral_coeff IAY2-IOY5-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY5-IHOK)) """ then """ dihedral_coeff IOY6-IAY1-IOY5-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY5-IAY1-IOY6)) """ then """ dihedral_coeff IHOK-IOY5-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY7-ISY1)) """ then """ dihedral_coeff IOY6-IAY1-IOY7-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY7-IAY1-IOY6)) """ then """ dihedral_coeff ISY1-IOY7-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY9-IHOY)) """ then """ dihedral_coeff IOY6-IAY1-IOY9-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY9-IAY1-IOY6)) """ then """ dihedral_coeff IHOY-IOY9-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY8-IAY2)) """ then """ dihedral_coeff IOY6-IAY1-IOY8-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY8-IAY1-IOY6)) """ then """ dihedral_coeff IAY2-IOY8-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY8-ISY2)) """ then """ dihedral_coeff IOY6-IAY1-IOY8-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY8-IAY1-IOY6)) """ then """ dihedral_coeff ISY2-IOY8-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IMY1-IOY8-ISY2)) """ then """ dihedral_coeff IOY6-IMY1-IOY8-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY8-IMY1-IOY6)) """ then """ dihedral_coeff ISY2-IOY8-IMY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY4-IHOK)) """ then """ dihedral_coeff IOY6-IAY2-IOY4-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY4-IAY2-IOY6)) """ then """ dihedral_coeff IHOK-IOY4-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY5-IHOK)) """ then """ dihedral_coeff IOY6-IAY2-IOY5-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY5-IAY2-IOY6)) """ then """ dihedral_coeff IHOK-IOY5-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY7-ISY1)) """ then """ dihedral_coeff IOY6-IAY2-IOY7-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY7-IAY2-IOY6)) """ then """ dihedral_coeff ISY1-IOY7-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY8-ISY2)) """ then """ dihedral_coeff IOY6-IAY2-IOY8-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY8-IAY2-IOY6)) """ then """ dihedral_coeff ISY2-IOY8-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY9-IHOY)) """ then """ dihedral_coeff IOY6-IAY2-IOY9-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY9-IAY2-IOY6)) """ then """ dihedral_coeff IHOY-IOY9-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY5-IAY2)) """ then """ dihedral_coeff IOY7-IAY1-IOY5-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY5-IAY1-IOY7)) """ then """ dihedral_coeff IAY2-IOY5-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY5-IHOK)) """ then """ dihedral_coeff IOY7-IAY1-IOY5-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY5-IAY1-IOY7)) """ then """ dihedral_coeff IHOK-IOY5-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY8-IAY2)) """ then """ dihedral_coeff IOY7-IAY1-IOY8-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY8-IAY1-IOY7)) """ then """ dihedral_coeff IAY2-IOY8-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY8-ISY2)) """ then """ dihedral_coeff IOY7-IAY1-IOY8-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY8-IAY1-IOY7)) """ then """ dihedral_coeff ISY2-IOY8-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IMY1-IOY8-ISY2)) """ then """ dihedral_coeff IOY7-IMY1-IOY8-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY8-IMY1-IOY7)) """ then """ dihedral_coeff ISY2-IOY8-IMY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-ISY1-IOY1-ISY2)) """ then """ dihedral_coeff IOY7-ISY1-IOY1-ISY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY1-ISY1-IOY7)) """ then """ dihedral_coeff ISY2-IOY1-ISY1-IOY7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY4-IHOK)) """ then """ dihedral_coeff IOY9-IAY1-IOY4-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY4-IAY1-IOY9)) """ then """ dihedral_coeff IHOK-IOY4-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY5-IAY2)) """ then """ dihedral_coeff IOY9-IAY1-IOY5-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY5-IAY1-IOY9)) """ then """ dihedral_coeff IAY2-IOY5-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY5-IHOK)) """ then """ dihedral_coeff IOY9-IAY1-IOY5-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY5-IAY1-IOY9)) """ then """ dihedral_coeff IHOK-IOY5-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY6-IHOK)) """ then """ dihedral_coeff IOY9-IAY1-IOY6-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY6-IAY1-IOY9)) """ then """ dihedral_coeff IHOK-IOY6-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY7-ISY1)) """ then """ dihedral_coeff IOY9-IAY1-IOY7-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY7-IAY1-IOY9)) """ then """ dihedral_coeff ISY1-IOY7-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY8-IAY2)) """ then """ dihedral_coeff IOY9-IAY1-IOY8-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY8-IAY1-IOY9)) """ then """ dihedral_coeff IAY2-IOY8-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY8-ISY2)) """ then """ dihedral_coeff IOY9-IAY1-IOY8-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY8-IAY1-IOY9)) """ then """ dihedral_coeff ISY2-IOY8-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IMY1-IOY8-ISY2)) """ then """ dihedral_coeff IOY9-IMY1-IOY8-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY8-IMY1-IOY9)) """ then """ dihedral_coeff ISY2-IOY8-IMY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY4-IHOK)) """ then """ dihedral_coeff IOY9-IAY2-IOY4-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY4-IAY2-IOY9)) """ then """ dihedral_coeff IHOK-IOY4-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY5-IHOK)) """ then """ dihedral_coeff IOY9-IAY2-IOY5-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY5-IAY2-IOY9)) """ then """ dihedral_coeff IHOK-IOY5-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY6-IHOK)) """ then """ dihedral_coeff IOY9-IAY2-IOY6-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY6-IAY2-IOY9)) """ then """ dihedral_coeff IHOK-IOY6-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY7-ISY1)) """ then """ dihedral_coeff IOY9-IAY2-IOY7-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY7-IAY2-IOY9)) """ then """ dihedral_coeff ISY1-IOY7-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY8-ISY2)) """ then """ dihedral_coeff IOY9-IAY2-IOY8-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY8-IAY2-IOY9)) """ then """ dihedral_coeff ISY2-IOY8-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY4-IAY1-IOY5)) """ then """ dihedral_coeff IHOK-IOY4-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY1-IOY4-IHOK)) """ then """ dihedral_coeff IOY5-IAY1-IOY4-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY4-IAY1-IOY7)) """ then """ dihedral_coeff IHOK-IOY4-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY4-IHOK)) """ then """ dihedral_coeff IOY7-IAY1-IOY4-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY4-IAY2-IOY7)) """ then """ dihedral_coeff IHOK-IOY4-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY4-IHOK)) """ then """ dihedral_coeff IOY7-IAY2-IOY4-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY4-IAY2-IOY8)) """ then """ dihedral_coeff IHOK-IOY4-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY4-IHOK)) """ then """ dihedral_coeff IOY8-IAY2-IOY4-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY4-IAY1-IOY8)) """ then """ dihedral_coeff IHOK-IOY4-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY1-IOY4-IHOK)) """ then """ dihedral_coeff IOY8-IAY1-IOY4-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY5-IAY1-IOY8)) """ then """ dihedral_coeff IHOK-IOY5-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY1-IOY5-IHOK)) """ then """ dihedral_coeff IOY8-IAY1-IOY5-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY5-IAY2-IOY7)) """ then """ dihedral_coeff IHOK-IOY5-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY5-IHOK)) """ then """ dihedral_coeff IOY7-IAY2-IOY5-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY5-IAY2-IOY8)) """ then """ dihedral_coeff IHOK-IOY5-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY5-IHOK)) """ then """ dihedral_coeff IOY8-IAY2-IOY5-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY6-IAY1-IOY5)) """ then """ dihedral_coeff IHOK-IOY6-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY1-IOY6-IHOK)) """ then """ dihedral_coeff IOY5-IAY1-IOY6-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY6-IAY1-IOY7)) """ then """ dihedral_coeff IHOK-IOY6-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY6-IHOK)) """ then """ dihedral_coeff IOY7-IAY1-IOY6-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY6-IAY1-IOY8)) """ then """ dihedral_coeff IHOK-IOY6-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY1-IOY6-IHOK)) """ then """ dihedral_coeff IOY8-IAY1-IOY6-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY6-IAY2-IOY7)) """ then """ dihedral_coeff IHOK-IOY6-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY6-IHOK)) """ then """ dihedral_coeff IOY7-IAY2-IOY6-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY6-IAY2-IOY8)) """ then """ dihedral_coeff IHOK-IOY6-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY6-IHOK)) """ then """ dihedral_coeff IOY8-IAY2-IOY6-IHOK 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY9-IAY1-IOY5)) """ then """ dihedral_coeff IHOY-IOY9-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY1-IOY9-IHOY)) """ then """ dihedral_coeff IOY5-IAY1-IOY9-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY9-IAY1-IOY7)) """ then """ dihedral_coeff IHOY-IOY9-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY9-IHOY)) """ then """ dihedral_coeff IOY7-IAY1-IOY9-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY9-IAY1-IOY8)) """ then """ dihedral_coeff IHOY-IOY9-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY1-IOY9-IHOY)) """ then """ dihedral_coeff IOY8-IAY1-IOY9-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY9-IAY2-IOY7)) """ then """ dihedral_coeff IHOY-IOY9-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY9-IHOY)) """ then """ dihedral_coeff IOY7-IAY2-IOY9-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY9-IAY2-IOY8)) """ then """ dihedral_coeff IHOY-IOY9-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY9-IHOY)) """ then """ dihedral_coeff IOY8-IAY2-IOY9-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY4-ISY1-IOY1)) """ then """ dihedral_coeff IAY1-IOY4-ISY1-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY1-IOY4-IAY1)) """ then """ dihedral_coeff IOY1-ISY1-IOY4-IAY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY4-ISY1-IOY2)) """ then """ dihedral_coeff IAY1-IOY4-ISY1-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY1-IOY4-IAY1)) """ then """ dihedral_coeff IOY2-ISY1-IOY4-IAY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY4-ISY1-IOY3)) """ then """ dihedral_coeff IAY1-IOY4-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY1-IOY4-IAY1)) """ then """ dihedral_coeff IOY3-ISY1-IOY4-IAY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY5-ISY2-IOY1)) """ then """ dihedral_coeff IAY1-IOY5-ISY2-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY2-IOY5-IAY1)) """ then """ dihedral_coeff IOY1-ISY2-IOY5-IAY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY5-ISY2-IOY2)) """ then """ dihedral_coeff IAY1-IOY5-ISY2-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY2-IOY5-IAY1)) """ then """ dihedral_coeff IOY2-ISY2-IOY5-IAY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY5-ISY2-IOY3)) """ then """ dihedral_coeff IAY1-IOY5-ISY2-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY2-IOY5-IAY1)) """ then """ dihedral_coeff IOY3-ISY2-IOY5-IAY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY6-IAY2-IOY4)) """ then """ dihedral_coeff IAY1-IOY6-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY6-IAY1)) """ then """ dihedral_coeff IOY4-IAY2-IOY6-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY6-IAY2-IOY7)) """ then """ dihedral_coeff IAY1-IOY6-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY6-IAY1)) """ then """ dihedral_coeff IOY7-IAY2-IOY6-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY9-IAY2-IOY4)) """ then """ dihedral_coeff IAY1-IOY9-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY9-IAY1)) """ then """ dihedral_coeff IOY4-IAY2-IOY9-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY9-IAY2-IOY7)) """ then """ dihedral_coeff IAY1-IOY9-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY9-IAY1)) """ then """ dihedral_coeff IOY7-IAY2-IOY9-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY4-IAY1-IOY5)) """ then """ dihedral_coeff IAY2-IOY4-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY1-IOY4-IAY2)) """ then """ dihedral_coeff IOY5-IAY1-IOY4-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY4-IAY1-IOY6)) """ then """ dihedral_coeff IAY2-IOY4-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY4-IAY2)) """ then """ dihedral_coeff IOY6-IAY1-IOY4-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY4-IAY1-IOY8)) """ then """ dihedral_coeff IAY2-IOY4-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY1-IOY4-IAY2)) """ then """ dihedral_coeff IOY8-IAY1-IOY4-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY4-IAY1-IOY9)) """ then """ dihedral_coeff IAY2-IOY4-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY4-IAY2)) """ then """ dihedral_coeff IOY9-IAY1-IOY4-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY4-ISY1-IOY1)) """ then """ dihedral_coeff IAY2-IOY4-ISY1-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY1-IOY4-IAY2)) """ then """ dihedral_coeff IOY1-ISY1-IOY4-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY4-ISY1-IOY2)) """ then """ dihedral_coeff IAY2-IOY4-ISY1-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY1-IOY4-IAY2)) """ then """ dihedral_coeff IOY2-ISY1-IOY4-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY4-ISY1-IOY3)) """ then """ dihedral_coeff IAY2-IOY4-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY1-IOY4-IAY2)) """ then """ dihedral_coeff IOY3-ISY1-IOY4-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY5-ISY2-IOY1)) """ then """ dihedral_coeff IAY2-IOY5-ISY2-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY2-IOY5-IAY2)) """ then """ dihedral_coeff IOY1-ISY2-IOY5-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY5-ISY2-IOY2)) """ then """ dihedral_coeff IAY2-IOY5-ISY2-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY2-IOY5-IAY2)) """ then """ dihedral_coeff IOY2-ISY2-IOY5-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY5-ISY2-IOY3)) """ then """ dihedral_coeff IAY2-IOY5-ISY2-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY2-IOY5-IAY2)) """ then """ dihedral_coeff IOY3-ISY2-IOY5-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY7-IAY1-IOY5)) """ then """ dihedral_coeff IAY2-IOY7-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY1-IOY7-IAY2)) """ then """ dihedral_coeff IOY5-IAY1-IOY7-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY7-IAY1-IOY6)) """ then """ dihedral_coeff IAY2-IOY7-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY7-IAY2)) """ then """ dihedral_coeff IOY6-IAY1-IOY7-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY7-IAY1-IOY8)) """ then """ dihedral_coeff IAY2-IOY7-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY1-IOY7-IAY2)) """ then """ dihedral_coeff IOY8-IAY1-IOY7-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY7-IAY1-IOY9)) """ then """ dihedral_coeff IAY2-IOY7-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY7-IAY2)) """ then """ dihedral_coeff IOY9-IAY1-IOY7-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY1-ISY2-IOY2)) """ then """ dihedral_coeff ISY1-IOY1-ISY2-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY2-IOY1-ISY1)) """ then """ dihedral_coeff IOY2-ISY2-IOY1-ISY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY3-ISY2-IOY2)) """ then """ dihedral_coeff ISY1-IOY3-ISY2-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY2-IOY3-ISY1)) """ then """ dihedral_coeff IOY2-ISY2-IOY3-ISY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY1-ISY1-IOY3)) """ then """ dihedral_coeff ISY2-IOY1-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY1-IOY1-ISY2)) """ then """ dihedral_coeff IOY3-ISY1-IOY1-ISY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY3-ISY1-IOY1)) """ then """ dihedral_coeff ISY2-IOY3-ISY1-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY1-IOY3-ISY2)) """ then """ dihedral_coeff IOY1-ISY1-IOY3-ISY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY1-IOY7-IAY2)) """ then """ dihedral_coeff IOY1-ISY1-IOY7-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY7-ISY1-IOY1)) """ then """ dihedral_coeff IAY2-IOY7-ISY1-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY1-IOY2-ISY2)) """ then """ dihedral_coeff IOY3-ISY1-IOY2-ISY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY2-ISY1-IOY3)) """ then """ dihedral_coeff ISY2-IOY2-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY1-IOY6-IHOY)) """ then """ dihedral_coeff IOY4-IAY1-IOY6-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY6-IAY1-IOY4)) """ then """ dihedral_coeff IHOY-IOY6-IAY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY5-ISY2)) """ then """ dihedral_coeff IOY4-IAY2-IOY5-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY5-IAY2-IOY4)) """ then """ dihedral_coeff ISY2-IOY5-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY6-IHOY)) """ then """ dihedral_coeff IOY4-IAY2-IOY6-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY6-IAY2-IOY4)) """ then """ dihedral_coeff IHOY-IOY6-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-ISY1-IOY1-ISY2)) """ then """ dihedral_coeff IOY4-ISY1-IOY1-ISY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY1-ISY1-IOY4)) """ then """ dihedral_coeff ISY2-IOY1-ISY1-IOY4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-ISY1-IOY2-ISY2)) """ then """ dihedral_coeff IOY4-ISY1-IOY2-ISY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY2-ISY1-IOY4)) """ then """ dihedral_coeff ISY2-IOY2-ISY1-IOY4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY1-IOY6-IHOY)) """ then """ dihedral_coeff IOY5-IAY1-IOY6-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY6-IAY1-IOY5)) """ then """ dihedral_coeff IHOY-IOY6-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY4-ISY1)) """ then """ dihedral_coeff IOY5-IAY2-IOY4-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY4-IAY2-IOY5)) """ then """ dihedral_coeff ISY1-IOY4-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY6-IHOY)) """ then """ dihedral_coeff IOY5-IAY2-IOY6-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY6-IAY2-IOY5)) """ then """ dihedral_coeff IHOY-IOY6-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-ISY2-IOY1-ISY1)) """ then """ dihedral_coeff IOY5-ISY2-IOY1-ISY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY1-ISY2-IOY5)) """ then """ dihedral_coeff ISY1-IOY1-ISY2-IOY5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-ISY2-IOY2-ISY1)) """ then """ dihedral_coeff IOY5-ISY2-IOY2-ISY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY2-ISY2-IOY5)) """ then """ dihedral_coeff ISY1-IOY2-ISY2-IOY5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY4-ISY1)) """ then """ dihedral_coeff IOY6-IAY1-IOY4-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY4-IAY1-IOY6)) """ then """ dihedral_coeff ISY1-IOY4-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY5-ISY2)) """ then """ dihedral_coeff IOY6-IAY1-IOY5-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY5-IAY1-IOY6)) """ then """ dihedral_coeff ISY2-IOY5-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IMY1-IOY5-ISY2)) """ then """ dihedral_coeff IOY6-IMY1-IOY5-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY5-IMY1-IOY6)) """ then """ dihedral_coeff ISY2-IOY5-IMY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY4-ISY1)) """ then """ dihedral_coeff IOY6-IAY2-IOY4-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY4-IAY2-IOY6)) """ then """ dihedral_coeff ISY1-IOY4-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY5-ISY2)) """ then """ dihedral_coeff IOY6-IAY2-IOY5-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY5-IAY2-IOY6)) """ then """ dihedral_coeff ISY2-IOY5-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY4-ISY1)) """ then """ dihedral_coeff IOY7-IAY1-IOY4-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY4-IAY1-IOY7)) """ then """ dihedral_coeff ISY1-IOY4-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY6-IHOY)) """ then """ dihedral_coeff IOY7-IAY1-IOY6-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY6-IAY1-IOY7)) """ then """ dihedral_coeff IHOY-IOY6-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY4-ISY1)) """ then """ dihedral_coeff IOY7-IAY2-IOY4-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY4-IAY2-IOY7)) """ then """ dihedral_coeff ISY1-IOY4-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY5-ISY2)) """ then """ dihedral_coeff IOY7-IAY2-IOY5-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY5-IAY2-IOY7)) """ then """ dihedral_coeff ISY2-IOY5-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY6-IHOY)) """ then """ dihedral_coeff IOY7-IAY2-IOY6-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY6-IAY2-IOY7)) """ then """ dihedral_coeff IHOY-IOY6-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY4-ISY1)) """ then """ dihedral_coeff IOY8-IAY2-IOY4-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY4-IAY2-IOY8)) """ then """ dihedral_coeff ISY1-IOY4-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY5-ISY2)) """ then """ dihedral_coeff IOY8-IAY2-IOY5-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY5-IAY2-IOY8)) """ then """ dihedral_coeff ISY2-IOY5-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY6-IHOY)) """ then """ dihedral_coeff IOY8-IAY2-IOY6-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY6-IAY2-IOY8)) """ then """ dihedral_coeff IHOY-IOY6-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY4-ISY1)) """ then """ dihedral_coeff IOY9-IAY1-IOY4-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY4-IAY1-IOY9)) """ then """ dihedral_coeff ISY1-IOY4-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY5-ISY2)) """ then """ dihedral_coeff IOY9-IAY1-IOY5-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY5-IAY1-IOY9)) """ then """ dihedral_coeff ISY2-IOY5-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IMY1-IOY5-ISY2)) """ then """ dihedral_coeff IOY9-IMY1-IOY5-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY5-IMY1-IOY9)) """ then """ dihedral_coeff ISY2-IOY5-IMY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY6-IHOY)) """ then """ dihedral_coeff IOY9-IAY1-IOY6-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY6-IAY1-IOY9)) """ then """ dihedral_coeff IHOY-IOY6-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY4-ISY1)) """ then """ dihedral_coeff IOY9-IAY2-IOY4-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY4-IAY2-IOY9)) """ then """ dihedral_coeff ISY1-IOY4-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY5-ISY2)) """ then """ dihedral_coeff IOY9-IAY2-IOY5-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY5-IAY2-IOY9)) """ then """ dihedral_coeff ISY2-IOY5-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY6-IHOY)) """ then """ dihedral_coeff IOY9-IAY2-IOY6-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY6-IAY2-IOY9)) """ then """ dihedral_coeff IHOY-IOY6-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY5-IAYT2-IOY1)) """ then """ dihedral_coeff IAY1-IOY5-IAYT2-IOY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-IAYT2-IOY5-IAY1)) """ then """ dihedral_coeff IOY1-IAYT2-IOY5-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY5-IAYT2-IOY2)) """ then """ dihedral_coeff IAY1-IOY5-IAYT2-IOY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-IAYT2-IOY5-IAY1)) """ then """ dihedral_coeff IOY2-IAYT2-IOY5-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY5-IAYT2-IOY3)) """ then """ dihedral_coeff IAY1-IOY5-IAYT2-IOY3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-IAYT2-IOY5-IAY1)) """ then """ dihedral_coeff IOY3-IAYT2-IOY5-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY8-IAYT2-IOY1)) """ then """ dihedral_coeff IAY1-IOY8-IAYT2-IOY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-IAYT2-IOY8-IAY1)) """ then """ dihedral_coeff IOY1-IAYT2-IOY8-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY8-IAYT2-IOY2)) """ then """ dihedral_coeff IAY1-IOY8-IAYT2-IOY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-IAYT2-IOY8-IAY1)) """ then """ dihedral_coeff IOY2-IAYT2-IOY8-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY8-IAYT2-IOY3)) """ then """ dihedral_coeff IAY1-IOY8-IAYT2-IOY3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-IAYT2-IOY8-IAY1)) """ then """ dihedral_coeff IOY3-IAYT2-IOY8-IAY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY5-IAYT2-IOY1)) """ then """ dihedral_coeff IAY2-IOY5-IAYT2-IOY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-IAYT2-IOY5-IAY2)) """ then """ dihedral_coeff IOY1-IAYT2-IOY5-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY5-IAYT2-IOY2)) """ then """ dihedral_coeff IAY2-IOY5-IAYT2-IOY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-IAYT2-IOY5-IAY2)) """ then """ dihedral_coeff IOY2-IAYT2-IOY5-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY5-IAYT2-IOY3)) """ then """ dihedral_coeff IAY2-IOY5-IAYT2-IOY3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-IAYT2-IOY5-IAY2)) """ then """ dihedral_coeff IOY3-IAYT2-IOY5-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY8-IAYT2-IOY1)) """ then """ dihedral_coeff IAY2-IOY8-IAYT2-IOY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-IAYT2-IOY8-IAY2)) """ then """ dihedral_coeff IOY1-IAYT2-IOY8-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY8-IAYT2-IOY2)) """ then """ dihedral_coeff IAY2-IOY8-IAYT2-IOY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-IAYT2-IOY8-IAY2)) """ then """ dihedral_coeff IOY2-IAYT2-IOY8-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY8-IAYT2-IOY3)) """ then """ dihedral_coeff IAY2-IOY8-IAYT2-IOY3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-IAYT2-IOY8-IAY2)) """ then """ dihedral_coeff IOY3-IAYT2-IOY8-IAY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY1-ISY1-IOY2)) """ then """ dihedral_coeff IAYT2-IOY1-ISY1-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY1-IOY1-IAYT2)) """ then """ dihedral_coeff IOY2-ISY1-IOY1-IAYT2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY1-ISY1-IOY3)) """ then """ dihedral_coeff IAYT2-IOY1-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY1-IOY1-IAYT2)) """ then """ dihedral_coeff IOY3-ISY1-IOY1-IAYT2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY1-ISY1-IOY4)) """ then """ dihedral_coeff IAYT2-IOY1-ISY1-IOY4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-ISY1-IOY1-IAYT2)) """ then """ dihedral_coeff IOY4-ISY1-IOY1-IAYT2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY1-ISY1-IOY7)) """ then """ dihedral_coeff IAYT2-IOY1-ISY1-IOY7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-ISY1-IOY1-IAYT2)) """ then """ dihedral_coeff IOY7-ISY1-IOY1-IAYT2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY2-ISY1-IOY1)) """ then """ dihedral_coeff IAYT2-IOY2-ISY1-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY1-IOY2-IAYT2)) """ then """ dihedral_coeff IOY1-ISY1-IOY2-IAYT2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY2-ISY1-IOY3)) """ then """ dihedral_coeff IAYT2-IOY2-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY1-IOY2-IAYT2)) """ then """ dihedral_coeff IOY3-ISY1-IOY2-IAYT2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY2-ISY1-IOY7)) """ then """ dihedral_coeff IAYT2-IOY2-ISY1-IOY7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-ISY1-IOY2-IAYT2)) """ then """ dihedral_coeff IOY7-ISY1-IOY2-IAYT2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY2-ISY1-IOY4)) """ then """ dihedral_coeff IAYT2-IOY2-ISY1-IOY4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-ISY1-IOY2-IAYT2)) """ then """ dihedral_coeff IOY4-ISY1-IOY2-IAYT2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY3-ISY1-IOY1)) """ then """ dihedral_coeff IAYT2-IOY3-ISY1-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY1-IOY3-IAYT2)) """ then """ dihedral_coeff IOY1-ISY1-IOY3-IAYT2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY3-ISY1-IOY2)) """ then """ dihedral_coeff IAYT2-IOY3-ISY1-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY1-IOY3-IAYT2)) """ then """ dihedral_coeff IOY2-ISY1-IOY3-IAYT2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY3-ISY1-IOY4)) """ then """ dihedral_coeff IAYT2-IOY3-ISY1-IOY4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-ISY1-IOY3-IAYT2)) """ then """ dihedral_coeff IOY4-ISY1-IOY3-IAYT2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY3-ISY1-IOY7)) """ then """ dihedral_coeff IAYT2-IOY3-ISY1-IOY7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-ISY1-IOY3-IAYT2)) """ then """ dihedral_coeff IOY7-ISY1-IOY3-IAYT2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY5-IAY1-IOY4)) """ then """ dihedral_coeff IAYT2-IOY5-IAY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY1-IOY5-IAYT2)) """ then """ dihedral_coeff IOY4-IAY1-IOY5-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY5-IAY1-IOY6)) """ then """ dihedral_coeff IAYT2-IOY5-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY5-IAYT2)) """ then """ dihedral_coeff IOY6-IAY1-IOY5-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY5-IAY1-IOY7)) """ then """ dihedral_coeff IAYT2-IOY5-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY5-IAYT2)) """ then """ dihedral_coeff IOY7-IAY1-IOY5-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY5-IAY1-IOY8)) """ then """ dihedral_coeff IAYT2-IOY5-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY1-IOY5-IAYT2)) """ then """ dihedral_coeff IOY8-IAY1-IOY5-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY5-IAY1-IOY9)) """ then """ dihedral_coeff IAYT2-IOY5-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY5-IAYT2)) """ then """ dihedral_coeff IOY9-IAY1-IOY5-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY5-IAY2-IOY4)) """ then """ dihedral_coeff IAYT2-IOY5-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY5-IAYT2)) """ then """ dihedral_coeff IOY4-IAY2-IOY5-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY5-IAY2-IOY6)) """ then """ dihedral_coeff IAYT2-IOY5-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY5-IAYT2)) """ then """ dihedral_coeff IOY6-IAY2-IOY5-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY5-IAY2-IOY7)) """ then """ dihedral_coeff IAYT2-IOY5-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY5-IAYT2)) """ then """ dihedral_coeff IOY7-IAY2-IOY5-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY5-IAY2-IOY8)) """ then """ dihedral_coeff IAYT2-IOY5-IAY2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY5-IAYT2)) """ then """ dihedral_coeff IOY8-IAY2-IOY5-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY5-IAY2-IOY9)) """ then """ dihedral_coeff IAYT2-IOY5-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY5-IAYT2)) """ then """ dihedral_coeff IOY9-IAY2-IOY5-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY8-IAY1-IOY4)) """ then """ dihedral_coeff IAYT2-IOY8-IAY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY1-IOY8-IAYT2)) """ then """ dihedral_coeff IOY4-IAY1-IOY8-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY8-IAY1-IOY5)) """ then """ dihedral_coeff IAYT2-IOY8-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY1-IOY8-IAYT2)) """ then """ dihedral_coeff IOY5-IAY1-IOY8-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY8-IAY1-IOY6)) """ then """ dihedral_coeff IAYT2-IOY8-IAY1-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY8-IAYT2)) """ then """ dihedral_coeff IOY6-IAY1-IOY8-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY8-IAY1-IOY7)) """ then """ dihedral_coeff IAYT2-IOY8-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY8-IAYT2)) """ then """ dihedral_coeff IOY7-IAY1-IOY8-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY8-IAY1-IOY9)) """ then """ dihedral_coeff IAYT2-IOY8-IAY1-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY8-IAYT2)) """ then """ dihedral_coeff IOY9-IAY1-IOY8-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY8-IAY2-IOY5)) """ then """ dihedral_coeff IAYT2-IOY8-IAY2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY8-IAYT2)) """ then """ dihedral_coeff IOY5-IAY2-IOY8-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY8-IAY2-IOY7)) """ then """ dihedral_coeff IAYT2-IOY8-IAY2-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY8-IAYT2)) """ then """ dihedral_coeff IOY7-IAY2-IOY8-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY8-IAY2-IOY6)) """ then """ dihedral_coeff IAYT2-IOY8-IAY2-IOY6 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY8-IAYT2)) """ then """ dihedral_coeff IOY6-IAY2-IOY8-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY8-IAY2-IOY4)) """ then """ dihedral_coeff IAYT2-IOY8-IAY2-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY8-IAYT2)) """ then """ dihedral_coeff IOY4-IAY2-IOY8-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY8-IAY2-IOY9)) """ then """ dihedral_coeff IAYT2-IOY8-IAY2-IOY9 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY8-IAYT2)) """ then """ dihedral_coeff IOY9-IAY2-IOY8-IAYT2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY1-IAYT2-IOY2)) """ then """ dihedral_coeff ISY1-IOY1-IAYT2-IOY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-IAYT2-IOY1-ISY1)) """ then """ dihedral_coeff IOY2-IAYT2-IOY1-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY1-IAYT2-IOY3)) """ then """ dihedral_coeff ISY1-IOY1-IAYT2-IOY3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-IAYT2-IOY1-ISY1)) """ then """ dihedral_coeff IOY3-IAYT2-IOY1-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY1-IAYT2-IOY5)) """ then """ dihedral_coeff ISY1-IOY1-IAYT2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAYT2-IOY1-ISY1)) """ then """ dihedral_coeff IOY5-IAYT2-IOY1-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY1-IAYT2-IOY8)) """ then """ dihedral_coeff ISY1-IOY1-IAYT2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAYT2-IOY1-ISY1)) """ then """ dihedral_coeff IOY8-IAYT2-IOY1-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY2-IAYT2-IOY1)) """ then """ dihedral_coeff ISY1-IOY2-IAYT2-IOY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-IAYT2-IOY2-ISY1)) """ then """ dihedral_coeff IOY1-IAYT2-IOY2-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY2-IAYT2-IOY3)) """ then """ dihedral_coeff ISY1-IOY2-IAYT2-IOY3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-IAYT2-IOY2-ISY1)) """ then """ dihedral_coeff IOY3-IAYT2-IOY2-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY2-IAYT2-IOY5)) """ then """ dihedral_coeff ISY1-IOY2-IAYT2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAYT2-IOY2-ISY1)) """ then """ dihedral_coeff IOY5-IAYT2-IOY2-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY2-IAYT2-IOY8)) """ then """ dihedral_coeff ISY1-IOY2-IAYT2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAYT2-IOY2-ISY1)) """ then """ dihedral_coeff IOY8-IAYT2-IOY2-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY3-IAYT2-IOY1)) """ then """ dihedral_coeff ISY1-IOY3-IAYT2-IOY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-IAYT2-IOY3-ISY1)) """ then """ dihedral_coeff IOY1-IAYT2-IOY3-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY3-IAYT2-IOY2)) """ then """ dihedral_coeff ISY1-IOY3-IAYT2-IOY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-IAYT2-IOY3-ISY1)) """ then """ dihedral_coeff IOY2-IAYT2-IOY3-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY3-IAYT2-IOY5)) """ then """ dihedral_coeff ISY1-IOY3-IAYT2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAYT2-IOY3-ISY1)) """ then """ dihedral_coeff IOY5-IAYT2-IOY3-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY3-IAYT2-IOY8)) """ then """ dihedral_coeff ISY1-IOY3-IAYT2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAYT2-IOY3-ISY1)) """ then """ dihedral_coeff IOY8-IAYT2-IOY3-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY2-IOY8-IAY1)) """ then """ dihedral_coeff IOY2-ISY2-IOY8-IAY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY8-ISY2-IOY2)) """ then """ dihedral_coeff IAY1-IOY8-ISY2-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY1-IOY4-ISY1)) """ then """ dihedral_coeff IOY5-IAY1-IOY4-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY4-IAY1-IOY5)) """ then """ dihedral_coeff ISY1-IOY4-IAY1-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY1-IOY5-ISY2)) """ then """ dihedral_coeff IOY7-IAY1-IOY5-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY5-IAY1-IOY7)) """ then """ dihedral_coeff ISY2-IOY5-IAY1-IOY7 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY1-IOY4-ISY1)) """ then """ dihedral_coeff IOY8-IAY1-IOY4-ISY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY4-IAY1-IOY8)) """ then """ dihedral_coeff ISY1-IOY4-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY1-IOY5-ISY2)) """ then """ dihedral_coeff IOY8-IAY1-IOY5-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY5-IAY1-IOY8)) """ then """ dihedral_coeff ISY2-IOY5-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY1-IOY6-IHOY)) """ then """ dihedral_coeff IOY8-IAY1-IOY6-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY6-IAY1-IOY8)) """ then """ dihedral_coeff IHOY-IOY6-IAY1-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY3-ISY2-IOY5)) """ then """ dihedral_coeff ISY1-IOY3-ISY2-IOY5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-ISY2-IOY3-ISY1)) """ then """ dihedral_coeff IOY5-ISY2-IOY3-ISY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY3-ISY1-IOY4)) """ then """ dihedral_coeff ISY2-IOY3-ISY1-IOY4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-ISY1-IOY3-ISY2)) """ then """ dihedral_coeff IOY4-ISY1-IOY3-ISY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY5-IAY1-IOY4)) """ then """ dihedral_coeff ISY2-IOY5-IAY1-IOY4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY1-IOY5-ISY2)) """ then """ dihedral_coeff IOY4-IAY1-IOY5-ISY2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY1-IOY1-IOY2)) """ then """ dihedral_coeff IOY3-ISY1-IOY1-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-IOY1-ISY1-IOY3)) """ then """ dihedral_coeff IOY2-IOY1-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY1-IOY2-IOY1)) """ then """ dihedral_coeff IOY3-ISY1-IOY2-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-IOY2-ISY1-IOY3)) """ then """ dihedral_coeff IOY1-IOY2-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY2-IOY1-IOY3)) """ then """ dihedral_coeff IOY2-ISY2-IOY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-IOY1-ISY2-IOY2)) """ then """ dihedral_coeff IOY3-IOY1-ISY2-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY2-IOY3-IOY1)) """ then """ dihedral_coeff IOY2-ISY2-IOY3-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-IOY3-ISY2-IOY2)) """ then """ dihedral_coeff IOY1-IOY3-ISY2-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY1-IOY2-IHOY)) """ then """ dihedral_coeff IOY1-ISY1-IOY2-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY2-ISY1-IOY1)) """ then """ dihedral_coeff IHOY-IOY2-ISY1-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY2-IOY2-IHOY)) """ then """ dihedral_coeff IOY1-ISY2-IOY2-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY2-ISY2-IOY1)) """ then """ dihedral_coeff IHOY-IOY2-ISY2-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY1-IOY3-IHOY)) """ then """ dihedral_coeff IOY1-ISY1-IOY3-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY3-ISY1-IOY1)) """ then """ dihedral_coeff IHOY-IOY3-ISY1-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY2-IOY3-IHOY)) """ then """ dihedral_coeff IOY1-ISY2-IOY3-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY3-ISY2-IOY1)) """ then """ dihedral_coeff IHOY-IOY3-ISY2-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY1-IOY1-IHOY)) """ then """ dihedral_coeff IOY2-ISY1-IOY1-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY1-ISY1-IOY2)) """ then """ dihedral_coeff IHOY-IOY1-ISY1-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY1-IOY3-IHOY)) """ then """ dihedral_coeff IOY2-ISY1-IOY3-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY3-ISY1-IOY2)) """ then """ dihedral_coeff IHOY-IOY3-ISY1-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY2-IOY3-IHOY)) """ then """ dihedral_coeff IOY2-ISY2-IOY3-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY3-ISY2-IOY2)) """ then """ dihedral_coeff IHOY-IOY3-ISY2-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY2-IOY1-IHOY)) """ then """ dihedral_coeff IOY3-ISY2-IOY1-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY1-ISY2-IOY3)) """ then """ dihedral_coeff IHOY-IOY1-ISY2-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY2-IOY2-IHOY)) """ then """ dihedral_coeff IOY3-ISY2-IOY2-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY2-ISY2-IOY3)) """ then """ dihedral_coeff IHOY-IOY2-ISY2-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-ISY1-IOY2-IHOY)) """ then """ dihedral_coeff IOY4-ISY1-IOY2-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY2-ISY1-IOY4)) """ then """ dihedral_coeff IHOY-IOY2-ISY1-IOY4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-ISY1-IOY3-IHOY)) """ then """ dihedral_coeff IOY4-ISY1-IOY3-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY3-ISY1-IOY4)) """ then """ dihedral_coeff IHOY-IOY3-ISY1-IOY4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-ISY2-IOY2-IHOY)) """ then """ dihedral_coeff IOY5-ISY2-IOY2-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY2-ISY2-IOY5)) """ then """ dihedral_coeff IHOY-IOY2-ISY2-IOY5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-ISY2-IOY3-IHOY)) """ then """ dihedral_coeff IOY5-ISY2-IOY3-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY3-ISY2-IOY5)) """ then """ dihedral_coeff IHOY-IOY3-ISY2-IOY5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-ISY1-IOY1-IHOY)) """ then """ dihedral_coeff IOY7-ISY1-IOY1-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY1-ISY1-IOY7)) """ then """ dihedral_coeff IHOY-IOY1-ISY1-IOY7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-ISY1-IOY3-IHOY)) """ then """ dihedral_coeff IOY7-ISY1-IOY3-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY3-ISY1-IOY7)) """ then """ dihedral_coeff IHOY-IOY3-ISY1-IOY7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-ISY2-IOY1-IHOY)) """ then """ dihedral_coeff IOY8-ISY2-IOY1-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY1-ISY2-IOY8)) """ then """ dihedral_coeff IHOY-IOY1-ISY2-IOY8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-ISY2-IOY3-IHOY)) """ then """ dihedral_coeff IOY8-ISY2-IOY3-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY3-ISY2-IOY8)) """ then """ dihedral_coeff IHOY-IOY3-ISY2-IOY8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-ISY2-IOY2-IHOY)) """ then """ dihedral_coeff IOY8-ISY2-IOY2-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY2-ISY2-IOY8)) """ then """ dihedral_coeff IHOY-IOY2-ISY2-IOY8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY1-IOY1-IHOY)) """ then """ dihedral_coeff IOY3-ISY1-IOY1-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY1-ISY1-IOY3)) """ then """ dihedral_coeff IHOY-IOY1-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-ISY1-IOY1-IHOY)) """ then """ dihedral_coeff IOY4-ISY1-IOY1-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY1-ISY1-IOY4)) """ then """ dihedral_coeff IHOY-IOY1-ISY1-IOY4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY2-IOY1-IHOY)) """ then """ dihedral_coeff IOY2-ISY2-IOY1-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY1-ISY2-IOY2)) """ then """ dihedral_coeff IHOY-IOY1-ISY2-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-ISY2-IOY1-IHOY)) """ then """ dihedral_coeff IOY5-ISY2-IOY1-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY1-ISY2-IOY5)) """ then """ dihedral_coeff IHOY-IOY1-ISY2-IOY5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-IAYT2-IOY2-IHOY)) """ then """ dihedral_coeff IOY1-IAYT2-IOY2-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY2-IAYT2-IOY1)) """ then """ dihedral_coeff IHOY-IOY2-IAYT2-IOY1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-IAYT2-IOY2-IHOY)) """ then """ dihedral_coeff IOY3-IAYT2-IOY2-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY2-IAYT2-IOY3)) """ then """ dihedral_coeff IHOY-IOY2-IAYT2-IOY3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAYT2-IOY2-IHOY)) """ then """ dihedral_coeff IOY8-IAYT2-IOY2-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY2-IAYT2-IOY8)) """ then """ dihedral_coeff IHOY-IOY2-IAYT2-IOY8 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAYT2-IOY2-IHOY)) """ then """ dihedral_coeff IOY5-IAYT2-IOY2-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY2-IAYT2-IOY5)) """ then """ dihedral_coeff IHOY-IOY2-IAYT2-IOY5 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY8-ISY2-IOY5)) """ then """ dihedral_coeff IAY2-IOY8-ISY2-IOY5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-ISY2-IOY8-IAY2)) """ then """ dihedral_coeff IOY5-ISY2-IOY8-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY1-IOY2-IHOK)) """ then """ dihedral_coeff IOY1-ISY1-IOY2-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY2-ISY1-IOY1)) """ then """ dihedral_coeff IHOK-IOY2-ISY1-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY1-IOY3-IHOK)) """ then """ dihedral_coeff IOY1-ISY1-IOY3-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY3-ISY1-IOY1)) """ then """ dihedral_coeff IHOK-IOY3-ISY1-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY2-IOY2-IHOK)) """ then """ dihedral_coeff IOY1-ISY2-IOY2-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY2-ISY2-IOY1)) """ then """ dihedral_coeff IHOK-IOY2-ISY2-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY2-IOY3-IHOK)) """ then """ dihedral_coeff IOY1-ISY2-IOY3-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY3-ISY2-IOY1)) """ then """ dihedral_coeff IHOK-IOY3-ISY2-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY1-IOY3-IHOK)) """ then """ dihedral_coeff IOY2-ISY1-IOY3-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY3-ISY1-IOY2)) """ then """ dihedral_coeff IHOK-IOY3-ISY1-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY1-IOY1-IHOK)) """ then """ dihedral_coeff IOY2-ISY1-IOY1-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY1-ISY1-IOY2)) """ then """ dihedral_coeff IHOK-IOY1-ISY1-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY2-IOY1-IHOK)) """ then """ dihedral_coeff IOY2-ISY2-IOY1-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY1-ISY2-IOY2)) """ then """ dihedral_coeff IHOK-IOY1-ISY2-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY2-IOY3-IHOK)) """ then """ dihedral_coeff IOY2-ISY2-IOY3-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY3-ISY2-IOY2)) """ then """ dihedral_coeff IHOK-IOY3-ISY2-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY1-IOY1-IHOK)) """ then """ dihedral_coeff IOY3-ISY1-IOY1-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY1-ISY1-IOY3)) """ then """ dihedral_coeff IHOK-IOY1-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY1-IOY2-IHOK)) """ then """ dihedral_coeff IOY3-ISY1-IOY2-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY2-ISY1-IOY3)) """ then """ dihedral_coeff IHOK-IOY2-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY2-IOY1-IHOK)) """ then """ dihedral_coeff IOY3-ISY2-IOY1-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY1-ISY2-IOY3)) """ then """ dihedral_coeff IHOK-IOY1-ISY2-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY2-IOY2-IHOK)) """ then """ dihedral_coeff IOY3-ISY2-IOY2-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY2-ISY2-IOY3)) """ then """ dihedral_coeff IHOK-IOY2-ISY2-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-ISY1-IOY1-IHOK)) """ then """ dihedral_coeff IOY7-ISY1-IOY1-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY1-ISY1-IOY7)) """ then """ dihedral_coeff IHOK-IOY1-ISY1-IOY7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-ISY1-IOY2-IHOK)) """ then """ dihedral_coeff IOY7-ISY1-IOY2-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY2-ISY1-IOY7)) """ then """ dihedral_coeff IHOK-IOY2-ISY1-IOY7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-ISY1-IOY3-IHOK)) """ then """ dihedral_coeff IOY7-ISY1-IOY3-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY3-ISY1-IOY7)) """ then """ dihedral_coeff IHOK-IOY3-ISY1-IOY7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-ISY2-IOY1-IHOK)) """ then """ dihedral_coeff IOY8-ISY2-IOY1-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY1-ISY2-IOY8)) """ then """ dihedral_coeff IHOK-IOY1-ISY2-IOY8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-ISY2-IOY2-IHOK)) """ then """ dihedral_coeff IOY8-ISY2-IOY2-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY2-ISY2-IOY8)) """ then """ dihedral_coeff IHOK-IOY2-ISY2-IOY8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-ISY2-IOY3-IHOK)) """ then """ dihedral_coeff IOY8-ISY2-IOY3-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY3-ISY2-IOY8)) """ then """ dihedral_coeff IHOK-IOY3-ISY2-IOY8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY1-IOY2-IHOY)) """ then """ dihedral_coeff IOY3-ISY1-IOY2-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY2-ISY1-IOY3)) """ then """ dihedral_coeff IHOY-IOY2-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-ISY1-IOY2-IHOY)) """ then """ dihedral_coeff IOY7-ISY1-IOY2-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY2-ISY1-IOY7)) """ then """ dihedral_coeff IHOY-IOY2-ISY1-IOY7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISC3-IOC12-ISC2-IOC14)) """ then """ dihedral_coeff ISC3-IOC12-ISC2-IOC14 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC14-ISC2-IOC12-ISC3)) """ then """ dihedral_coeff IOC14-ISC2-IOC12-ISC3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISC2-IOC12-ISC2-IOC14)) """ then """ dihedral_coeff ISC2-IOC12-ISC2-IOC14 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC14-ISC2-IOC12-ISC2)) """ then """ dihedral_coeff IOC14-ISC2-IOC12-ISC2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC13-ISC2-IOC14-IHOY)) """ then """ dihedral_coeff IOC13-ISC2-IOC14-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC14-ISC2-IOC13)) """ then """ dihedral_coeff IHOY-IOC14-ISC2-IOC13 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC12-ISC2-IOC14-IHOY)) """ then """ dihedral_coeff IOC12-ISC2-IOC14-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC14-ISC2-IOC12)) """ then """ dihedral_coeff IHOY-IOC14-ISC2-IOC12 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC14-ISC3-IOC14-IHOY)) """ then """ dihedral_coeff IOC14-ISC3-IOC14-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC14-ISC3-IOC14)) """ then """ dihedral_coeff IHOY-IOC14-ISC3-IOC14 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOPEO-ICPEO-ICPEO-IOPEO)) """ then """ dihedral_coeff IOPEO-ICPEO-ICPEO-IOPEO -2.550000000000000 1 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ICPEO-IOPEO-ICPEO-ICPEO)) """ then """ dihedral_coeff ICPEO-IOPEO-ICPEO-ICPEO 0.390000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ICPEO-ICPEO-IOPEO-ICPEO)) """ then """ dihedral_coeff ICPEO-ICPEO-IOPEO-ICPEO 0.390000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ICPEO-IOPEO-ICPEO-IHPEO)) """ then """ dihedral_coeff ICPEO-IOPEO-ICPEO-IHPEO 0.390000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHPEO-ICPEO-IOPEO-ICPEO)) """ then """ dihedral_coeff IHPEO-ICPEO-IOPEO-ICPEO 0.390000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOPEO-ICPEO-ICPEO-IHPEO)) """ then """ dihedral_coeff IOPEO-ICPEO-ICPEO-IHPEO 1.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHPEO-ICPEO-ICPEO-IOPEO)) """ then """ dihedral_coeff IHPEO-ICPEO-ICPEO-IOPEO 1.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHPEO-ICPEO-ICPEO-IHPEO)) """ then """ dihedral_coeff IHPEO-ICPEO-ICPEO-IHPEO 1.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAC1-IOC3-IAC1-IOC4)) """ then """ dihedral_coeff IAC1-IOC3-IAC1-IOC4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC4-IAC1-IOC3-IAC1)) """ then """ dihedral_coeff IOC4-IAC1-IOC3-IAC1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAC1-IOC3-IAC1-IOC3)) """ then """ dihedral_coeff IAC1-IOC3-IAC1-IOC3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC3-IAC1-IOC3-IAC1)) """ then """ dihedral_coeff IOC3-IAC1-IOC3-IAC1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC4-IAC1-IOC4-IHOC)) """ then """ dihedral_coeff IOC4-IAC1-IOC4-IHOC 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC4-IAC1-IOC4)) """ then """ dihedral_coeff IHOC-IOC4-IAC1-IOC4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC4-IAC1-IOC3)) """ then """ dihedral_coeff IHOC-IOC4-IAC1-IOC3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC3-IAC1-IOC4-IHOC)) """ then """ dihedral_coeff IOC3-IAC1-IOC4-IHOC 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC4-IAC2-IOC9-IHOC)) """ then """ dihedral_coeff IOC4-IAC2-IOC9-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC9-IAC2-IOC4)) """ then """ dihedral_coeff IHOC-IOC9-IAC2-IOC4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC5-IAC2-IOC6-IHOC)) """ then """ dihedral_coeff IOC5-IAC2-IOC6-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC6-IAC2-IOC5)) """ then """ dihedral_coeff IHOC-IOC6-IAC2-IOC5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC5-IAC2-IOC7-IHOC)) """ then """ dihedral_coeff IOC5-IAC2-IOC7-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC7-IAC2-IOC5)) """ then """ dihedral_coeff IHOC-IOC7-IAC2-IOC5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC5-IAC2-IOC9-IHOC)) """ then """ dihedral_coeff IOC5-IAC2-IOC9-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC9-IAC2-IOC5)) """ then """ dihedral_coeff IHOC-IOC9-IAC2-IOC5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC5-IAC2-IOC10-IHOC)) """ then """ dihedral_coeff IOC5-IAC2-IOC10-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC10-IAC2-IOC5)) """ then """ dihedral_coeff IHOC-IOC10-IAC2-IOC5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC6-IAC2-IOC5-IHOC)) """ then """ dihedral_coeff IOC6-IAC2-IOC5-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC5-IAC2-IOC6)) """ then """ dihedral_coeff IHOC-IOC5-IAC2-IOC6 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC6-IAC2-IOC7-IHOC)) """ then """ dihedral_coeff IOC6-IAC2-IOC7-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC7-IAC2-IOC6)) """ then """ dihedral_coeff IHOC-IOC7-IAC2-IOC6 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC6-IAC2-IOC8-IHOC)) """ then """ dihedral_coeff IOC6-IAC2-IOC8-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC8-IAC2-IOC6)) """ then """ dihedral_coeff IHOC-IOC8-IAC2-IOC6 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC6-IAC2-IOC10-IHOC)) """ then """ dihedral_coeff IOC6-IAC2-IOC10-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC10-IAC2-IOC6)) """ then """ dihedral_coeff IHOC-IOC10-IAC2-IOC6 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC7-IAC2-IOC5-IHOC)) """ then """ dihedral_coeff IOC7-IAC2-IOC5-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC5-IAC2-IOC7)) """ then """ dihedral_coeff IHOC-IOC5-IAC2-IOC7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC7-IAC2-IOC6-IHOC)) """ then """ dihedral_coeff IOC7-IAC2-IOC6-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC6-IAC2-IOC7)) """ then """ dihedral_coeff IHOC-IOC6-IAC2-IOC7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC7-IAC2-IOC8-IHOC)) """ then """ dihedral_coeff IOC7-IAC2-IOC8-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC8-IAC2-IOC7)) """ then """ dihedral_coeff IHOC-IOC8-IAC2-IOC7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC7-IAC2-IOC9-IHOC)) """ then """ dihedral_coeff IOC7-IAC2-IOC9-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC9-IAC2-IOC7)) """ then """ dihedral_coeff IHOC-IOC9-IAC2-IOC7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC8-IAC2-IOC9-IHOC)) """ then """ dihedral_coeff IOC8-IAC2-IOC9-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC9-IAC2-IOC8)) """ then """ dihedral_coeff IHOC-IOC9-IAC2-IOC8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC8-IAC2-IOC10-IHOC)) """ then """ dihedral_coeff IOC8-IAC2-IOC10-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC10-IAC2-IOC8)) """ then """ dihedral_coeff IHOC-IOC10-IAC2-IOC8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC8-IAC2-IOC6-IHOC)) """ then """ dihedral_coeff IOC8-IAC2-IOC6-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC6-IAC2-IOC8)) """ then """ dihedral_coeff IHOC-IOC6-IAC2-IOC8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC8-IAC2-IOC7-IHOC)) """ then """ dihedral_coeff IOC8-IAC2-IOC7-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC7-IAC2-IOC8)) """ then """ dihedral_coeff IHOC-IOC7-IAC2-IOC8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC9-IAC2-IOC5-IHOC)) """ then """ dihedral_coeff IOC9-IAC2-IOC5-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC5-IAC2-IOC9)) """ then """ dihedral_coeff IHOC-IOC5-IAC2-IOC9 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC9-IAC2-IOC7-IHOC)) """ then """ dihedral_coeff IOC9-IAC2-IOC7-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC7-IAC2-IOC9)) """ then """ dihedral_coeff IHOC-IOC7-IAC2-IOC9 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC9-IAC2-IOC8-IHOC)) """ then """ dihedral_coeff IOC9-IAC2-IOC8-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC8-IAC2-IOC9)) """ then """ dihedral_coeff IHOC-IOC8-IAC2-IOC9 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC9-IAC2-IOC10-IHOC)) """ then """ dihedral_coeff IOC9-IAC2-IOC10-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC10-IAC2-IOC9)) """ then """ dihedral_coeff IHOC-IOC10-IAC2-IOC9 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC10-IAC2-IOC5-IHOC)) """ then """ dihedral_coeff IOC10-IAC2-IOC5-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC5-IAC2-IOC10)) """ then """ dihedral_coeff IHOC-IOC5-IAC2-IOC10 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC10-IAC2-IOC8-IHOC)) """ then """ dihedral_coeff IOC10-IAC2-IOC8-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC8-IAC2-IOC10)) """ then """ dihedral_coeff IHOC-IOC8-IAC2-IOC10 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC10-IAC2-IOC9-IHOC)) """ then """ dihedral_coeff IOC10-IAC2-IOC9-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC9-IAC2-IOC10)) """ then """ dihedral_coeff IHOC-IOC9-IAC2-IOC10 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC10-IAC2-IOC6-IHOC)) """ then """ dihedral_coeff IOC10-IAC2-IOC6-IHOC 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOC-IOC6-IAC2-IOC10)) """ then """ dihedral_coeff IHOC-IOC6-IAC2-IOC10 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC12-ISC2-IOC12-IHOY)) """ then """ dihedral_coeff IOC12-ISC2-IOC12-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC12-ISC2-IOC12)) """ then """ dihedral_coeff IHOY-IOC12-ISC2-IOC12 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC12-ISC3-IOC12-IHOY)) """ then """ dihedral_coeff IOC12-ISC3-IOC12-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC12-ISC3-IOC12)) """ then """ dihedral_coeff IHOY-IOC12-ISC3-IOC12 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC13-ISC2-IOC12-IHOY)) """ then """ dihedral_coeff IOC13-ISC2-IOC12-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC12-ISC2-IOC13)) """ then """ dihedral_coeff IHOY-IOC12-ISC2-IOC13 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC14-ISC3-IOC12-IHOY)) """ then """ dihedral_coeff IOC14-ISC3-IOC12-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC12-ISC3-IOC14)) """ then """ dihedral_coeff IHOY-IOC12-ISC3-IOC14 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISC3-IOC12-ISC2-IOC12)) """ then """ dihedral_coeff ISC3-IOC12-ISC2-IOC12 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC12-ISC2-IOC12-ISC3)) """ then """ dihedral_coeff IOC12-ISC2-IOC12-ISC3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISC3-IOC12-ISC2-IOC13)) """ then """ dihedral_coeff ISC3-IOC12-ISC2-IOC13 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC13-ISC2-IOC12-ISC3)) """ then """ dihedral_coeff IOC13-ISC2-IOC12-ISC3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISC3-IOC12-ISC3-IOC12)) """ then """ dihedral_coeff ISC3-IOC12-ISC3-IOC12 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC12-ISC3-IOC12-ISC3)) """ then """ dihedral_coeff IOC12-ISC3-IOC12-ISC3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISC3-IOC12-ISC3-IOC14)) """ then """ dihedral_coeff ISC3-IOC12-ISC3-IOC14 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC14-ISC3-IOC12-ISC3)) """ then """ dihedral_coeff IOC14-ISC3-IOC12-ISC3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISC2-IOC12-ISC3-IOC12)) """ then """ dihedral_coeff ISC2-IOC12-ISC3-IOC12 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC12-ISC3-IOC12-ISC2)) """ then """ dihedral_coeff IOC12-ISC3-IOC12-ISC2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISC2-IOC12-ISC3-IOC14)) """ then """ dihedral_coeff ISC2-IOC12-ISC3-IOC14 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC14-ISC3-IOC12-ISC2)) """ then """ dihedral_coeff IOC14-ISC3-IOC12-ISC2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISC2-IOC12-ISC2-IOC13)) """ then """ dihedral_coeff ISC2-IOC12-ISC2-IOC13 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC13-ISC2-IOC12-ISC2)) """ then """ dihedral_coeff IOC13-ISC2-IOC12-ISC2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISC2-IOC12-ISC2-IOC12)) """ then """ dihedral_coeff ISC2-IOC12-ISC2-IOC12 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC12-ISC2-IOC12-ISC2)) """ then """ dihedral_coeff IOC12-ISC2-IOC12-ISC2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC12-ISC3-IOC14-IHOY)) """ then """ dihedral_coeff IOC12-ISC3-IOC14-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC14-ISC3-IOC12)) """ then """ dihedral_coeff IHOY-IOC14-ISC3-IOC12 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC14-ISC2-IOC12-IHOY)) """ then """ dihedral_coeff IOC14-ISC2-IOC12-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC12-ISC2-IOC14)) """ then """ dihedral_coeff IHOY-IOC12-ISC2-IOC14 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISC4-IOC23-ISC4-IOC23)) """ then """ dihedral_coeff ISC4-IOC23-ISC4-IOC23 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC23-ISC4-IOC23-ISC4)) """ then """ dihedral_coeff IOC23-ISC4-IOC23-ISC4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC23-ISC4-IOC23-IHOY)) """ then """ dihedral_coeff IOC23-ISC4-IOC23-IHOY 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC23-ISC4-IOC23)) """ then """ dihedral_coeff IHOY-IOC23-ISC4-IOC23 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC11-IOC11-IS_AN-IOC11)) """ then """ dihedral_coeff IOC11-IOC11-IS_AN-IOC11 0.000000000000000 1 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC11-IS_AN-IOC11-IOC11)) """ then """ dihedral_coeff IOC11-IS_AN-IOC11-IOC11 0.000000000000000 1 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC24-ISC4-IOC24)) """ then """ dihedral_coeff IHOY-IOC24-ISC4-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISC4-IOC24-IHOY)) """ then """ dihedral_coeff IOC24-ISC4-IOC24-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISC4-IOC23-ISC4)) """ then """ dihedral_coeff IOC24-ISC4-IOC23-ISC4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISC4-IOC23-ISC4-IOC24)) """ then """ dihedral_coeff ISC4-IOC23-ISC4-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISC4-IOC24-ISC4)) """ then """ dihedral_coeff IOC24-ISC4-IOC24-ISC4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISC4-IOC24-ISC4-IOC24)) """ then """ dihedral_coeff ISC4-IOC24-ISC4-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC23-ISC4-IOC24-IHOY)) """ then """ dihedral_coeff IOC23-ISC4-IOC24-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC24-ISC4-IOC23)) """ then """ dihedral_coeff IHOY-IOC24-ISC4-IOC23 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY7-ISY1-IOC24)) """ then """ dihedral_coeff IAY1-IOY7-ISY1-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY1-IOY7-IAY1)) """ then """ dihedral_coeff IOC24-ISY1-IOY7-IAY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY8-ISY2-IOC24)) """ then """ dihedral_coeff IAY1-IOY8-ISY2-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY2-IOY8-IAY1)) """ then """ dihedral_coeff IOC24-ISY2-IOY8-IAY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY2-ISY2-IOC24)) """ then """ dihedral_coeff ISY1-IOY2-ISY2-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY2-IOY2-ISY1)) """ then """ dihedral_coeff IOC24-ISY2-IOY2-ISY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY1-ISY2-IOC24)) """ then """ dihedral_coeff ISY1-IOY1-ISY2-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY2-IOY1-ISY1)) """ then """ dihedral_coeff IOC24-ISY2-IOY1-ISY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY1-IOY2-ISY2)) """ then """ dihedral_coeff IOC24-ISY1-IOY2-ISY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY2-ISY1-IOC24)) """ then """ dihedral_coeff ISY2-IOY2-ISY1-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY1-IOY1-ISY2)) """ then """ dihedral_coeff IOC24-ISY1-IOY1-ISY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY1-ISY1-IOC24)) """ then """ dihedral_coeff ISY2-IOY1-ISY1-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC24-ISY1-IOY7)) """ then """ dihedral_coeff IHOY-IOC24-ISY1-IOY7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-ISY1-IOC24-IHOY)) """ then """ dihedral_coeff IOY7-ISY1-IOC24-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC24-ISY1-IOY2)) """ then """ dihedral_coeff IHOY-IOC24-ISY1-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY1-IOC24-IHOY)) """ then """ dihedral_coeff IOY2-ISY1-IOC24-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC24-ISY1-IOY1)) """ then """ dihedral_coeff IHOY-IOC24-ISY1-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY1-IOC24-IHOY)) """ then """ dihedral_coeff IOY1-ISY1-IOC24-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC24-ISY2-IOY2)) """ then """ dihedral_coeff IHOY-IOC24-ISY2-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY2-IOC24-IHOY)) """ then """ dihedral_coeff IOY2-ISY2-IOC24-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY8-ISY2-IOC24)) """ then """ dihedral_coeff IAY2-IOY8-ISY2-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY2-IOY8-IAY2)) """ then """ dihedral_coeff IOC24-ISY2-IOY8-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY2-IOY3-ISY1)) """ then """ dihedral_coeff IOC24-ISY2-IOY3-ISY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY1-IOY3-ISY2-IOC24)) """ then """ dihedral_coeff ISY1-IOY3-ISY2-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC24-ISY2-IOY8)) """ then """ dihedral_coeff IHOY-IOC24-ISY2-IOY8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-ISY2-IOC24-IHOY)) """ then """ dihedral_coeff IOY8-ISY2-IOC24-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC24-ISY2-IOY1)) """ then """ dihedral_coeff IHOY-IOC24-ISY2-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-ISY2-IOC24-IHOY)) """ then """ dihedral_coeff IOY1-ISY2-IOC24-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC24-ISY2-IOY3)) """ then """ dihedral_coeff IHOY-IOC24-ISY2-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY2-IOC24-IHOY)) """ then """ dihedral_coeff IOY3-ISY2-IOC24-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY7-ISY1-IOC24)) """ then """ dihedral_coeff IAY2-IOY7-ISY1-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY1-IOY7-IAY2)) """ then """ dihedral_coeff IOC24-ISY1-IOY7-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISY2-IOY3-ISY1-IOC24)) """ then """ dihedral_coeff ISY2-IOY3-ISY1-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY1-IOY3-ISY2)) """ then """ dihedral_coeff IOC24-ISY1-IOY3-ISY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC24-ISY1-IOY3)) """ then """ dihedral_coeff IHOY-IOC24-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY1-IOC24-IHOY)) """ then """ dihedral_coeff IOY3-ISY1-IOC24-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY2-IOC24-IHOY)) """ then """ dihedral_coeff IOC24-ISY2-IOC24-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC24-ISY2-IOC24)) """ then """ dihedral_coeff IHOY-IOC24-ISY2-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY1-IOC24-IHOY)) """ then """ dihedral_coeff IOC24-ISY1-IOC24-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC24-ISY1-IOC24)) """ then """ dihedral_coeff IHOY-IOC24-ISY1-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY9-IHOY)) """ then """ dihedral_coeff IOY9-IAY1-IOY9-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY9-IAY1-IOY9)) """ then """ dihedral_coeff IHOY-IOY9-IAY1-IOY9 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY9-IAY2)) """ then """ dihedral_coeff IOY9-IAY1-IOY9-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY9-IAY1-IOY9)) """ then """ dihedral_coeff IAY2-IOY9-IAY1-IOY9 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY9-IAY2-IOY9)) """ then """ dihedral_coeff IAY1-IOY9-IAY2-IOY9 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY9-IAY1)) """ then """ dihedral_coeff IOY9-IAY2-IOY9-IAY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY2-IOY9-IHOY)) """ then """ dihedral_coeff IOY9-IAY2-IOY9-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOY9-IAY2-IOY9)) """ then """ dihedral_coeff IHOY-IOY9-IAY2-IOY9 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY1-IOY1-IAYT2)) """ then """ dihedral_coeff IOC24-ISY1-IOY1-IAYT2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY1-ISY1-IOC24)) """ then """ dihedral_coeff IAYT2-IOY1-ISY1-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY4-ISY1-IOC24)) """ then """ dihedral_coeff IAY1-IOY4-ISY1-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY1-IOY4-IAY1)) """ then """ dihedral_coeff IOC24-ISY1-IOY4-IAY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY1-IOY7-IHOK)) """ then """ dihedral_coeff IOY6-IAY1-IOY7-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY7-IAY1-IOY6)) """ then """ dihedral_coeff IHOK-IOY7-IAY1-IOY6 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY7-IAY1-IOY8)) """ then """ dihedral_coeff IHOK-IOY7-IAY1-IOY8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY1-IOY7-IHOK)) """ then """ dihedral_coeff IOY8-IAY1-IOY7-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY7-IAY1-IOY9)) """ then """ dihedral_coeff IHOK-IOY7-IAY1-IOY9 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY9-IAY1-IOY7-IHOK)) """ then """ dihedral_coeff IOY9-IAY1-IOY7-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY7-IAY1-IOY5)) """ then """ dihedral_coeff IHOK-IOY7-IAY1-IOY5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY1-IOY7-IHOK)) """ then """ dihedral_coeff IOY5-IAY1-IOY7-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY7-IAY1-IOY4)) """ then """ dihedral_coeff IHOK-IOY7-IAY1-IOY4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY1-IOY7-IHOK)) """ then """ dihedral_coeff IOY4-IAY1-IOY7-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY1-IOY4-IMY1)) """ then """ dihedral_coeff IOC24-ISY1-IOY4-IMY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY4-ISY1-IOC24)) """ then """ dihedral_coeff IMY1-IOY4-ISY1-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY2-ISY1-IOY4-IMY1)) """ then """ dihedral_coeff IOY2-ISY1-IOY4-IMY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY4-ISY1-IOY2)) """ then """ dihedral_coeff IMY1-IOY4-ISY1-IOY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-ISY1-IOY4-IMY1)) """ then """ dihedral_coeff IOY3-ISY1-IOY4-IMY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMY1-IOY4-ISY1-IOY3)) """ then """ dihedral_coeff IMY1-IOY4-ISY1-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY1-IOY5-ISY2-IOC24)) """ then """ dihedral_coeff IAY1-IOY5-ISY2-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY2-IOY5-IAY1)) """ then """ dihedral_coeff IOC24-ISY2-IOY5-IAY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY5-ISY2-IOC24)) """ then """ dihedral_coeff IAY2-IOY5-ISY2-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY2-IOY5-IAY2)) """ then """ dihedral_coeff IOC24-ISY2-IOY5-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAY2-IOY4-ISY1-IOC24)) """ then """ dihedral_coeff IAY2-IOY4-ISY1-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY1-IOY4-IAY2)) """ then """ dihedral_coeff IOC24-ISY1-IOY4-IAY2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY9-IAY2-IOY8)) """ then """ dihedral_coeff IHOK-IOY9-IAY2-IOY8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAY2-IOY9-IHOK)) """ then """ dihedral_coeff IOY8-IAY2-IOY9-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY9-IAY2-IOY5)) """ then """ dihedral_coeff IHOK-IOY9-IAY2-IOY5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAY2-IOY9-IHOK)) """ then """ dihedral_coeff IOY5-IAY2-IOY9-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY9-IAY2-IOY7)) """ then """ dihedral_coeff IHOK-IOY9-IAY2-IOY7 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY7-IAY2-IOY9-IHOK)) """ then """ dihedral_coeff IOY7-IAY2-IOY9-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY9-IAY2-IOY6)) """ then """ dihedral_coeff IHOK-IOY9-IAY2-IOY6 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY6-IAY2-IOY9-IHOK)) """ then """ dihedral_coeff IOY6-IAY2-IOY9-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY9-IAY2-IOY4)) """ then """ dihedral_coeff IHOK-IOY9-IAY2-IOY4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-IAY2-IOY9-IHOK)) """ then """ dihedral_coeff IOY4-IAY2-IOY9-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY4-ISY1-IOC24-IHOY)) """ then """ dihedral_coeff IOY4-ISY1-IOC24-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC24-ISY1-IOY4)) """ then """ dihedral_coeff IHOY-IOC24-ISY1-IOY4 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-ISY2-IOC24-IHOY)) """ then """ dihedral_coeff IOY5-ISY2-IOC24-IHOY 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOY-IOC24-ISY2-IOY5)) """ then """ dihedral_coeff IHOY-IOC24-ISY2-IOY5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY1-IOY3-IAYT2)) """ then """ dihedral_coeff IOC24-ISY1-IOY3-IAYT2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY3-ISY1-IOC24)) """ then """ dihedral_coeff IAYT2-IOY3-ISY1-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IAYT2-IOY2-ISY1-IOC24)) """ then """ dihedral_coeff IAYT2-IOY2-ISY1-IOC24 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOC24-ISY1-IOY2-IAYT2)) """ then """ dihedral_coeff IOC24-ISY1-IOY2-IAYT2 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY5-IAYT2-IOY2-IHOK)) """ then """ dihedral_coeff IOY5-IAYT2-IOY2-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY2-IAYT2-IOY5)) """ then """ dihedral_coeff IHOK-IOY2-IAYT2-IOY5 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY2-IAYT2-IOY3)) """ then """ dihedral_coeff IHOK-IOY2-IAYT2-IOY3 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY3-IAYT2-IOY2-IHOK)) """ then """ dihedral_coeff IOY3-IAYT2-IOY2-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY2-IAYT2-IOY1)) """ then """ dihedral_coeff IHOK-IOY2-IAYT2-IOY1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY1-IAYT2-IOY2-IHOK)) """ then """ dihedral_coeff IOY1-IAYT2-IOY2-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOK-IOY2-IAYT2-IOY8)) """ then """ dihedral_coeff IHOK-IOY2-IAYT2-IOY8 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOY8-IAYT2-IOY2-IHOK)) """ then """ dihedral_coeff IOY8-IAYT2-IOY2-IHOK 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IOAP1-IPAP-IOAP1-IHOP)) """ then """ dihedral_coeff IOAP1-IPAP-IOAP1-IHOP 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IHOP-IOAP1-IPAP-IOAP1)) """ then """ dihedral_coeff IHOP-IOAP1-IPAP-IOAP1 0.000000000000000 3 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM1-IMO1-ISM1-IMO2)) """ then """ dihedral_coeff ISM1-IMO1-ISM1-IMO2 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM1-IMO1-ISM1)) """ then """ dihedral_coeff IMO2-ISM1-IMO1-ISM1 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM1-IMO1-ISM2-IMO2)) """ then """ dihedral_coeff ISM1-IMO1-ISM2-IMO2 0.000000000000000 2 95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM2-IMO1-ISM1)) """ then """ dihedral_coeff IMO2-ISM2-IMO1-ISM1 0.000000000000000 2 95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM1-IMO1-ISM3-IMO2)) """ then """ dihedral_coeff ISM1-IMO1-ISM3-IMO2 0.000000000000000 2 42 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM3-IMO1-ISM1)) """ then """ dihedral_coeff IMO2-ISM3-IMO1-ISM1 0.000000000000000 2 42 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM1-IMO1-ISM4-IMO2)) """ then """ dihedral_coeff ISM1-IMO1-ISM4-IMO2 0.000000000000000 2 -27 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM4-IMO1-ISM1)) """ then """ dihedral_coeff IMO2-ISM4-IMO1-ISM1 0.000000000000000 2 -27 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM1-IMO2-ISM1-IMO1)) """ then """ dihedral_coeff ISM1-IMO2-ISM1-IMO1 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM1-IMO2-ISM1)) """ then """ dihedral_coeff IMO1-ISM1-IMO2-ISM1 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM1-IMO2-ISM2-IMO1)) """ then """ dihedral_coeff ISM1-IMO2-ISM2-IMO1 0.000000000000000 2 180 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM2-IMO2-ISM1)) """ then """ dihedral_coeff IMO1-ISM2-IMO2-ISM1 0.000000000000000 2 180 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM1-IMO2-ISM3-IMO1)) """ then """ dihedral_coeff ISM1-IMO2-ISM3-IMO1 0.000000000000000 2 -42 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM3-IMO2-ISM1)) """ then """ dihedral_coeff IMO1-ISM3-IMO2-ISM1 0.000000000000000 2 -42 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM1-IMO2-ISM4-IMO1)) """ then """ dihedral_coeff ISM1-IMO2-ISM4-IMO1 0.000000000000000 2 -112 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM4-IMO2-ISM1)) """ then """ dihedral_coeff IMO1-ISM4-IMO2-ISM1 0.000000000000000 2 -112 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM2-IMO1-ISM1-IMO2)) """ then """ dihedral_coeff ISM2-IMO1-ISM1-IMO2 0.000000000000000 2 180 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM1-IMO1-ISM2)) """ then """ dihedral_coeff IMO2-ISM1-IMO1-ISM2 0.000000000000000 2 180 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM2-IMO1-ISM2-IMO2)) """ then """ dihedral_coeff ISM2-IMO1-ISM2-IMO2 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM2-IMO1-ISM2)) """ then """ dihedral_coeff IMO2-ISM2-IMO1-ISM2 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM2-IMO1-ISM3-IMO2)) """ then """ dihedral_coeff ISM2-IMO1-ISM3-IMO2 0.000000000000000 2 112 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM3-IMO1-ISM2)) """ then """ dihedral_coeff IMO2-ISM3-IMO1-ISM2 0.000000000000000 2 112 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM2-IMO1-ISM4-IMO2)) """ then """ dihedral_coeff ISM2-IMO1-ISM4-IMO2 0.000000000000000 2 42 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM4-IMO1-ISM2)) """ then """ dihedral_coeff IMO2-ISM4-IMO1-ISM2 0.000000000000000 2 42 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM2-IMO2-ISM1-IMO1)) """ then """ dihedral_coeff ISM2-IMO2-ISM1-IMO1 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM1-IMO2-ISM2)) """ then """ dihedral_coeff IMO1-ISM1-IMO2-ISM2 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM2-IMO2-ISM2-IMO1)) """ then """ dihedral_coeff ISM2-IMO2-ISM2-IMO1 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM2-IMO2-ISM2)) """ then """ dihedral_coeff IMO1-ISM2-IMO2-ISM2 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM2-IMO2-ISM3-IMO1)) """ then """ dihedral_coeff ISM2-IMO2-ISM3-IMO1 0.000000000000000 2 27 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM3-IMO2-ISM2)) """ then """ dihedral_coeff IMO1-ISM3-IMO2-ISM2 0.000000000000000 2 27 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM2-IMO2-ISM4-IMO1)) """ then """ dihedral_coeff ISM2-IMO2-ISM4-IMO1 0.000000000000000 2 -42 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM4-IMO2-ISM2)) """ then """ dihedral_coeff IMO1-ISM4-IMO2-ISM2 0.000000000000000 2 -42 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM3-IMO1-ISM1-IMO2)) """ then """ dihedral_coeff ISM3-IMO1-ISM1-IMO2 0.000000000000000 2 -42 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM1-IMO1-ISM3)) """ then """ dihedral_coeff IMO2-ISM1-IMO1-ISM3 0.000000000000000 2 -42 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM3-IMO1-ISM2-IMO2)) """ then """ dihedral_coeff ISM3-IMO1-ISM2-IMO2 0.000000000000000 2 27 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM2-IMO1-ISM3)) """ then """ dihedral_coeff IMO2-ISM2-IMO1-ISM3 0.000000000000000 2 27 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM3-IMO1-ISM3-IMO2)) """ then """ dihedral_coeff ISM3-IMO1-ISM3-IMO2 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM3-IMO1-ISM3)) """ then """ dihedral_coeff IMO2-ISM3-IMO1-ISM3 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM3-IMO1-ISM4-IMO2)) """ then """ dihedral_coeff ISM3-IMO1-ISM4-IMO2 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM4-IMO1-ISM3)) """ then """ dihedral_coeff IMO2-ISM4-IMO1-ISM3 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM3-IMO2-ISM1-IMO1)) """ then """ dihedral_coeff ISM3-IMO2-ISM1-IMO1 0.000000000000000 2 42 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM1-IMO2-ISM3)) """ then """ dihedral_coeff IMO1-ISM1-IMO2-ISM3 0.000000000000000 2 42 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM3-IMO2-ISM2-IMO1)) """ then """ dihedral_coeff ISM3-IMO2-ISM2-IMO1 0.000000000000000 2 112 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM2-IMO2-ISM3)) """ then """ dihedral_coeff IMO1-ISM2-IMO2-ISM3 0.000000000000000 2 112 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM3-IMO2-ISM3-IMO1)) """ then """ dihedral_coeff ISM3-IMO2-ISM3-IMO1 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM3-IMO2-ISM3)) """ then """ dihedral_coeff IMO1-ISM3-IMO2-ISM3 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM3-IMO2-ISM4-IMO1)) """ then """ dihedral_coeff ISM3-IMO2-ISM4-IMO1 0.000000000000000 2 -180 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM4-IMO2-ISM3)) """ then """ dihedral_coeff IMO1-ISM4-IMO2-ISM3 0.000000000000000 2 -180 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM4-IMO1-ISM1-IMO2)) """ then """ dihedral_coeff ISM4-IMO1-ISM1-IMO2 0.000000000000000 2 -112 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM1-IMO1-ISM4)) """ then """ dihedral_coeff IMO2-ISM1-IMO1-ISM4 0.000000000000000 2 -112 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM4-IMO1-ISM2-IMO2)) """ then """ dihedral_coeff ISM4-IMO1-ISM2-IMO2 0.000000000000000 2 -42 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM2-IMO1-ISM4)) """ then """ dihedral_coeff IMO2-ISM2-IMO1-ISM4 0.000000000000000 2 -42 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM4-IMO1-ISM3-IMO2)) """ then """ dihedral_coeff ISM4-IMO1-ISM3-IMO2 0.000000000000000 2 -180 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM3-IMO1-ISM4)) """ then """ dihedral_coeff IMO2-ISM3-IMO1-ISM4 0.000000000000000 2 -180 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM4-IMO1-ISM4-IMO2)) """ then """ dihedral_coeff ISM4-IMO1-ISM4-IMO2 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM4-IMO1-ISM4)) """ then """ dihedral_coeff IMO2-ISM4-IMO1-ISM4 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM4-IMO2-ISM1-IMO1)) """ then """ dihedral_coeff ISM4-IMO2-ISM1-IMO1 0.000000000000000 2 -27 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM1-IMO2-ISM4)) """ then """ dihedral_coeff IMO1-ISM1-IMO2-ISM4 0.000000000000000 2 -27 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM4-IMO2-ISM2-IMO1)) """ then """ dihedral_coeff ISM4-IMO2-ISM2-IMO1 0.000000000000000 2 42 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM2-IMO2-ISM4)) """ then """ dihedral_coeff IMO1-ISM2-IMO2-ISM4 0.000000000000000 2 42 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM4-IMO2-ISM3-IMO1)) """ then """ dihedral_coeff ISM4-IMO2-ISM3-IMO1 0.000000000000000 2 95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM3-IMO2-ISM4)) """ then """ dihedral_coeff IMO1-ISM3-IMO2-ISM4 0.000000000000000 2 95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM4-IMO2-ISM4-IMO1)) """ then """ dihedral_coeff ISM4-IMO2-ISM4-IMO1 0.000000000000000 2 95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM4-IMO2-ISM4)) """ then """ dihedral_coeff IMO1-ISM4-IMO2-ISM4 0.000000000000000 2 95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM1-IMO1-ISM1-IMO1)) """ then """ dihedral_coeff ISM1-IMO1-ISM1-IMO1 0.000000000000000 2 -180 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM1-IMO1-ISM1)) """ then """ dihedral_coeff IMO1-ISM1-IMO1-ISM1 0.000000000000000 2 -180 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM1-IMO1-ISM2-IMO1)) """ then """ dihedral_coeff ISM1-IMO1-ISM2-IMO1 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM2-IMO1-ISM1)) """ then """ dihedral_coeff IMO1-ISM2-IMO1-ISM1 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM1-IMO1-ISM3-IMO1)) """ then """ dihedral_coeff ISM1-IMO1-ISM3-IMO1 0.000000000000000 2 112 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM3-IMO1-ISM1)) """ then """ dihedral_coeff IMO1-ISM3-IMO1-ISM1 0.000000000000000 2 112 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM1-IMO1-ISM4-IMO1)) """ then """ dihedral_coeff ISM1-IMO1-ISM4-IMO1 0.000000000000000 2 -27 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM4-IMO1-ISM1)) """ then """ dihedral_coeff IMO1-ISM4-IMO1-ISM1 0.000000000000000 2 -27 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM2-IMO1-ISM1-IMO1)) """ then """ dihedral_coeff ISM2-IMO1-ISM1-IMO1 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM1-IMO1-ISM2)) """ then """ dihedral_coeff IMO1-ISM1-IMO1-ISM2 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM2-IMO1-ISM2-IMO1)) """ then """ dihedral_coeff ISM2-IMO1-ISM2-IMO1 0.000000000000000 2 -180 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM2-IMO1-ISM2)) """ then """ dihedral_coeff IMO1-ISM2-IMO1-ISM2 0.000000000000000 2 -180 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM2-IMO1-ISM3-IMO1)) """ then """ dihedral_coeff ISM2-IMO1-ISM3-IMO1 0.000000000000000 2 27 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM3-IMO1-ISM2)) """ then """ dihedral_coeff IMO1-ISM3-IMO1-ISM2 0.000000000000000 2 27 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM2-IMO1-ISM4-IMO1)) """ then """ dihedral_coeff ISM2-IMO1-ISM4-IMO1 0.000000000000000 2 42 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM4-IMO1-ISM2)) """ then """ dihedral_coeff IMO1-ISM4-IMO1-ISM2 0.000000000000000 2 42 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM3-IMO1-ISM1-IMO1)) """ then """ dihedral_coeff ISM3-IMO1-ISM1-IMO1 0.000000000000000 2 -112 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM1-IMO1-ISM3)) """ then """ dihedral_coeff IMO1-ISM1-IMO1-ISM3 0.000000000000000 2 -112 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM3-IMO1-ISM2-IMO1)) """ then """ dihedral_coeff ISM3-IMO1-ISM2-IMO1 0.000000000000000 2 -27 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM2-IMO1-ISM3)) """ then """ dihedral_coeff IMO1-ISM2-IMO1-ISM3 0.000000000000000 2 -27 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM3-IMO1-ISM3-IMO1)) """ then """ dihedral_coeff ISM3-IMO1-ISM3-IMO1 0.000000000000000 2 180 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM3-IMO1-ISM3)) """ then """ dihedral_coeff IMO1-ISM3-IMO1-ISM3 0.000000000000000 2 180 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM3-IMO1-ISM4-IMO1)) """ then """ dihedral_coeff ISM3-IMO1-ISM4-IMO1 0.000000000000000 2 95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM4-IMO1-ISM3)) """ then """ dihedral_coeff IMO1-ISM4-IMO1-ISM3 0.000000000000000 2 95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM4-IMO1-ISM1-IMO1)) """ then """ dihedral_coeff ISM4-IMO1-ISM1-IMO1 0.000000000000000 2 -27 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM1-IMO1-ISM4)) """ then """ dihedral_coeff IMO1-ISM1-IMO1-ISM4 0.000000000000000 2 -27 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM4-IMO1-ISM2-IMO1)) """ then """ dihedral_coeff ISM4-IMO1-ISM2-IMO1 0.000000000000000 2 -42 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM2-IMO1-ISM4)) """ then """ dihedral_coeff IMO1-ISM2-IMO1-ISM4 0.000000000000000 2 -42 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM4-IMO1-ISM3-IMO1)) """ then """ dihedral_coeff ISM4-IMO1-ISM3-IMO1 0.000000000000000 2 95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM3-IMO1-ISM4)) """ then """ dihedral_coeff IMO1-ISM3-IMO1-ISM4 0.000000000000000 2 95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM4-IMO1-ISM4-IMO1)) """ then """ dihedral_coeff ISM4-IMO1-ISM4-IMO1 0.000000000000000 2 180 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO1-ISM4-IMO1-ISM4)) """ then """ dihedral_coeff IMO1-ISM4-IMO1-ISM4 0.000000000000000 2 180 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM1-IMO2-ISM1-IMO2)) """ then """ dihedral_coeff ISM1-IMO2-ISM1-IMO2 0.000000000000000 2 -180 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM1-IMO2-ISM1)) """ then """ dihedral_coeff IMO2-ISM1-IMO2-ISM1 0.000000000000000 2 -180 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM1-IMO2-ISM2-IMO2)) """ then """ dihedral_coeff ISM1-IMO2-ISM2-IMO2 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM2-IMO2-ISM1)) """ then """ dihedral_coeff IMO2-ISM2-IMO2-ISM1 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM1-IMO2-ISM3-IMO2)) """ then """ dihedral_coeff ISM1-IMO2-ISM3-IMO2 0.000000000000000 2 -112 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM3-IMO2-ISM1)) """ then """ dihedral_coeff IMO2-ISM3-IMO2-ISM1 0.000000000000000 2 -112 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM1-IMO2-ISM4-IMO2)) """ then """ dihedral_coeff ISM1-IMO2-ISM4-IMO2 0.000000000000000 2 27 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM4-IMO2-ISM1)) """ then """ dihedral_coeff IMO2-ISM4-IMO2-ISM1 0.000000000000000 2 27 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM2-IMO2-ISM1-IMO2)) """ then """ dihedral_coeff ISM2-IMO2-ISM1-IMO2 0.000000000000000 2 95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM1-IMO2-ISM2)) """ then """ dihedral_coeff IMO2-ISM1-IMO2-ISM2 0.000000000000000 2 95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM2-IMO2-ISM2-IMO2)) """ then """ dihedral_coeff ISM2-IMO2-ISM2-IMO2 0.000000000000000 2 -180 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM2-IMO2-ISM2)) """ then """ dihedral_coeff IMO2-ISM2-IMO2-ISM2 0.000000000000000 2 -180 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM2-IMO2-ISM3-IMO2)) """ then """ dihedral_coeff ISM2-IMO2-ISM3-IMO2 0.000000000000000 2 27 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM3-IMO2-ISM2)) """ then """ dihedral_coeff IMO2-ISM3-IMO2-ISM2 0.000000000000000 2 27 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM2-IMO2-ISM4-IMO2)) """ then """ dihedral_coeff ISM2-IMO2-ISM4-IMO2 0.000000000000000 2 -42 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM4-IMO2-ISM2)) """ then """ dihedral_coeff IMO2-ISM4-IMO2-ISM2 0.000000000000000 2 -42 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM3-IMO2-ISM1-IMO2)) """ then """ dihedral_coeff ISM3-IMO2-ISM1-IMO2 0.000000000000000 2 42 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM1-IMO2-ISM3)) """ then """ dihedral_coeff IMO2-ISM1-IMO2-ISM3 0.000000000000000 2 42 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM3-IMO2-ISM2-IMO2)) """ then """ dihedral_coeff ISM3-IMO2-ISM2-IMO2 0.000000000000000 2 27 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM2-IMO2-ISM3)) """ then """ dihedral_coeff IMO2-ISM2-IMO2-ISM3 0.000000000000000 2 27 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM3-IMO2-ISM3-IMO2)) """ then """ dihedral_coeff ISM3-IMO2-ISM3-IMO2 0.000000000000000 2 180 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM3-IMO2-ISM3)) """ then """ dihedral_coeff IMO2-ISM3-IMO2-ISM3 0.000000000000000 2 180 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM3-IMO2-ISM4-IMO2)) """ then """ dihedral_coeff ISM3-IMO2-ISM4-IMO2 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM4-IMO2-ISM3)) """ then """ dihedral_coeff IMO2-ISM4-IMO2-ISM3 0.000000000000000 2 -95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM4-IMO2-ISM1-IMO2)) """ then """ dihedral_coeff ISM4-IMO2-ISM1-IMO2 0.000000000000000 2 27 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM1-IMO2-ISM4)) """ then """ dihedral_coeff IMO2-ISM1-IMO2-ISM4 0.000000000000000 2 27 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM4-IMO2-ISM2-IMO2)) """ then """ dihedral_coeff ISM4-IMO2-ISM2-IMO2 0.000000000000000 2 42 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM2-IMO2-ISM4)) """ then """ dihedral_coeff IMO2-ISM2-IMO2-ISM4 0.000000000000000 2 42 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM4-IMO2-ISM3-IMO2)) """ then """ dihedral_coeff ISM4-IMO2-ISM3-IMO2 0.000000000000000 2 95 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM3-IMO2-ISM4)) """ then """ dihedral_coeff IMO2-ISM3-IMO2-ISM4 0.000000000000000 2 95 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISM4-IMO2-ISM4-IMO2)) """ then """ dihedral_coeff ISM4-IMO2-ISM4-IMO2 0.000000000000000 2 180 0.000000000000000 """ if """ $(is_typelabel(dihedral,IMO2-ISM4-IMO2-ISM4)) """ then """ dihedral_coeff IMO2-ISM4-IMO2-ISM4 0.000000000000000 2 180 0.000000000000000 """ if """ $(is_typelabel(dihedral,ICG1-ICG1-ICG1-ICG1)) """ then """ dihedral_coeff ICG1-ICG1-ICG1-ICG1 24.000000000000000 2 180 0.000000000000000 """ if """ $(is_typelabel(dihedral,ICGE-ICG1-ICG1-ICGE)) """ then """ dihedral_coeff ICGE-ICG1-ICG1-ICGE 0.000000000000000 2 180 0.000000000000000 """ if """ $(is_typelabel(dihedral,ICGE-ICG1-ICG1-ICG1)) """ then """ dihedral_coeff ICGE-ICG1-ICG1-ICG1 0.000000000000000 2 180 0.000000000000000 """ if """ $(is_typelabel(dihedral,ICG1-ICG1-ICG1-ICGE)) """ then """ dihedral_coeff ICG1-ICG1-ICG1-ICGE 0.000000000000000 2 180 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW3-IW2-ISW1)) """ then """ dihedral_coeff IW1-ISW3-IW2-ISW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW1-IW2-ISW3-IW1)) """ then """ dihedral_coeff ISW1-IW2-ISW3-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW3-IW2-ISW4)) """ then """ dihedral_coeff IW1-ISW3-IW2-ISW4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW4-IW2-ISW3-IW1)) """ then """ dihedral_coeff ISW4-IW2-ISW3-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW3-IW2-ISW2)) """ then """ dihedral_coeff IW1-ISW3-IW2-ISW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW2-IW2-ISW3-IW1)) """ then """ dihedral_coeff ISW2-IW2-ISW3-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW1-IW2-ISW3)) """ then """ dihedral_coeff IW1-ISW1-IW2-ISW3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW3-IW2-ISW1-IW1)) """ then """ dihedral_coeff ISW3-IW2-ISW1-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW1-IW2-ISW4)) """ then """ dihedral_coeff IW1-ISW1-IW2-ISW4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW4-IW2-ISW1-IW1)) """ then """ dihedral_coeff ISW4-IW2-ISW1-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW1-IW2-ISW2)) """ then """ dihedral_coeff IW1-ISW1-IW2-ISW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW2-IW2-ISW1-IW1)) """ then """ dihedral_coeff ISW2-IW2-ISW1-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW3-IW1-ISW1-IW2)) """ then """ dihedral_coeff ISW3-IW1-ISW1-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW1-IW1-ISW3)) """ then """ dihedral_coeff IW2-ISW1-IW1-ISW3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW1-IW1-ISW3-IW2)) """ then """ dihedral_coeff ISW1-IW1-ISW3-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW3-IW1-ISW1)) """ then """ dihedral_coeff IW2-ISW3-IW1-ISW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW3-IW1-ISW1)) """ then """ dihedral_coeff IW1-ISW3-IW1-ISW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW1-IW1-ISW3-IW1)) """ then """ dihedral_coeff ISW1-IW1-ISW3-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW3-IW1-ISW3)) """ then """ dihedral_coeff IW1-ISW3-IW1-ISW3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW3-IW1-ISW3-IW1)) """ then """ dihedral_coeff ISW3-IW1-ISW3-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW3-IW1-ISW4)) """ then """ dihedral_coeff IW1-ISW3-IW1-ISW4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW4-IW1-ISW3-IW1)) """ then """ dihedral_coeff ISW4-IW1-ISW3-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW3-IW1-ISW2)) """ then """ dihedral_coeff IW1-ISW3-IW1-ISW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW2-IW1-ISW3-IW1)) """ then """ dihedral_coeff ISW2-IW1-ISW3-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW1-IW1-ISW3)) """ then """ dihedral_coeff IW1-ISW1-IW1-ISW3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW3-IW1-ISW1-IW1)) """ then """ dihedral_coeff ISW3-IW1-ISW1-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW1-IW1-ISW1)) """ then """ dihedral_coeff IW1-ISW1-IW1-ISW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW1-IW1-ISW1-IW1)) """ then """ dihedral_coeff ISW1-IW1-ISW1-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW1-IW1-ISW4)) """ then """ dihedral_coeff IW1-ISW1-IW1-ISW4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW4-IW1-ISW1-IW1)) """ then """ dihedral_coeff ISW4-IW1-ISW1-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW1-IW1-ISW2)) """ then """ dihedral_coeff IW1-ISW1-IW1-ISW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW2-IW1-ISW1-IW1)) """ then """ dihedral_coeff ISW2-IW1-ISW1-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW4-IW2-ISW3)) """ then """ dihedral_coeff IW1-ISW4-IW2-ISW3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW3-IW2-ISW4-IW1)) """ then """ dihedral_coeff ISW3-IW2-ISW4-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW4-IW2-ISW1)) """ then """ dihedral_coeff IW1-ISW4-IW2-ISW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW1-IW2-ISW4-IW1)) """ then """ dihedral_coeff ISW1-IW2-ISW4-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW4-IW2-ISW2)) """ then """ dihedral_coeff IW1-ISW4-IW2-ISW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW2-IW2-ISW4-IW1)) """ then """ dihedral_coeff ISW2-IW2-ISW4-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW4-IW2-ISW4)) """ then """ dihedral_coeff IW1-ISW4-IW2-ISW4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW4-IW2-ISW4-IW1)) """ then """ dihedral_coeff ISW4-IW2-ISW4-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW2-IW2-ISW3)) """ then """ dihedral_coeff IW1-ISW2-IW2-ISW3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW3-IW2-ISW2-IW1)) """ then """ dihedral_coeff ISW3-IW2-ISW2-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW2-IW2-ISW1)) """ then """ dihedral_coeff IW1-ISW2-IW2-ISW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW1-IW2-ISW2-IW1)) """ then """ dihedral_coeff ISW1-IW2-ISW2-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW2-IW2-ISW4)) """ then """ dihedral_coeff IW1-ISW2-IW2-ISW4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW4-IW2-ISW2-IW1)) """ then """ dihedral_coeff ISW4-IW2-ISW2-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW1-ISW2-IW2-ISW2)) """ then """ dihedral_coeff IW1-ISW2-IW2-ISW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW2-IW2-ISW2-IW1)) """ then """ dihedral_coeff ISW2-IW2-ISW2-IW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW3-IW1-ISW3-IW2)) """ then """ dihedral_coeff ISW3-IW1-ISW3-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW3-IW1-ISW3)) """ then """ dihedral_coeff IW2-ISW3-IW1-ISW3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW3-IW1-ISW4-IW2)) """ then """ dihedral_coeff ISW3-IW1-ISW4-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW4-IW1-ISW3)) """ then """ dihedral_coeff IW2-ISW4-IW1-ISW3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW3-IW1-ISW2-IW2)) """ then """ dihedral_coeff ISW3-IW1-ISW2-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW2-IW1-ISW3)) """ then """ dihedral_coeff IW2-ISW2-IW1-ISW3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW3-IW2-ISW4-IW2)) """ then """ dihedral_coeff ISW3-IW2-ISW4-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW4-IW2-ISW3)) """ then """ dihedral_coeff IW2-ISW4-IW2-ISW3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW3-IW2-ISW2-IW2)) """ then """ dihedral_coeff ISW3-IW2-ISW2-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW2-IW2-ISW3)) """ then """ dihedral_coeff IW2-ISW2-IW2-ISW3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW1-IW1-ISW1-IW2)) """ then """ dihedral_coeff ISW1-IW1-ISW1-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW1-IW1-ISW1)) """ then """ dihedral_coeff IW2-ISW1-IW1-ISW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW1-IW1-ISW4-IW2)) """ then """ dihedral_coeff ISW1-IW1-ISW4-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW4-IW1-ISW1)) """ then """ dihedral_coeff IW2-ISW4-IW1-ISW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW1-IW1-ISW2-IW2)) """ then """ dihedral_coeff ISW1-IW1-ISW2-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW2-IW1-ISW1)) """ then """ dihedral_coeff IW2-ISW2-IW1-ISW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW1-IW2-ISW4-IW2)) """ then """ dihedral_coeff ISW1-IW2-ISW4-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW4-IW2-ISW1)) """ then """ dihedral_coeff IW2-ISW4-IW2-ISW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW1-IW2-ISW2-IW2)) """ then """ dihedral_coeff ISW1-IW2-ISW2-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW2-IW2-ISW1)) """ then """ dihedral_coeff IW2-ISW2-IW2-ISW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW3-IW1-ISW4)) """ then """ dihedral_coeff IW2-ISW3-IW1-ISW4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW4-IW1-ISW3-IW2)) """ then """ dihedral_coeff ISW4-IW1-ISW3-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW3-IW1-ISW2)) """ then """ dihedral_coeff IW2-ISW3-IW1-ISW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW2-IW1-ISW3-IW2)) """ then """ dihedral_coeff ISW2-IW1-ISW3-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW1-IW1-ISW4)) """ then """ dihedral_coeff IW2-ISW1-IW1-ISW4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW4-IW1-ISW1-IW2)) """ then """ dihedral_coeff ISW4-IW1-ISW1-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW1-IW1-ISW2)) """ then """ dihedral_coeff IW2-ISW1-IW1-ISW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW2-IW1-ISW1-IW2)) """ then """ dihedral_coeff ISW2-IW1-ISW1-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW4-IW2-ISW2)) """ then """ dihedral_coeff IW2-ISW4-IW2-ISW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW2-IW2-ISW4-IW2)) """ then """ dihedral_coeff ISW2-IW2-ISW4-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW4-IW2-ISW4)) """ then """ dihedral_coeff IW2-ISW4-IW2-ISW4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW4-IW2-ISW4-IW2)) """ then """ dihedral_coeff ISW4-IW2-ISW4-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW4-IW1-ISW2)) """ then """ dihedral_coeff IW2-ISW4-IW1-ISW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW2-IW1-ISW4-IW2)) """ then """ dihedral_coeff ISW2-IW1-ISW4-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW2-IW2-ISW4)) """ then """ dihedral_coeff IW2-ISW2-IW2-ISW4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW4-IW2-ISW2-IW2)) """ then """ dihedral_coeff ISW4-IW2-ISW2-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW2-IW2-ISW2)) """ then """ dihedral_coeff IW2-ISW2-IW2-ISW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW2-IW2-ISW2-IW2)) """ then """ dihedral_coeff ISW2-IW2-ISW2-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW2-IW1-ISW4)) """ then """ dihedral_coeff IW2-ISW2-IW1-ISW4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW4-IW1-ISW2-IW2)) """ then """ dihedral_coeff ISW4-IW1-ISW2-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW2-IW2-ISW1-IW2)) """ then """ dihedral_coeff ISW2-IW2-ISW1-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW1-IW2-ISW2)) """ then """ dihedral_coeff IW2-ISW1-IW2-ISW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW2-IW2-ISW3-IW2)) """ then """ dihedral_coeff ISW2-IW2-ISW3-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW3-IW2-ISW2)) """ then """ dihedral_coeff IW2-ISW3-IW2-ISW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW1-IW2-ISW3-IW2)) """ then """ dihedral_coeff ISW1-IW2-ISW3-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW3-IW2-ISW1)) """ then """ dihedral_coeff IW2-ISW3-IW2-ISW1 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW4-IW2-ISW1-IW2)) """ then """ dihedral_coeff ISW4-IW2-ISW1-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW1-IW2-ISW4)) """ then """ dihedral_coeff IW2-ISW1-IW2-ISW4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW4-IW2-ISW3-IW2)) """ then """ dihedral_coeff ISW4-IW2-ISW3-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW3-IW2-ISW4)) """ then """ dihedral_coeff IW2-ISW3-IW2-ISW4 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,IW2-ISW1-IW2-ISW3)) """ then """ dihedral_coeff IW2-ISW1-IW2-ISW3 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,ISW3-IW2-ISW1-IW2)) """ then """ dihedral_coeff ISW3-IW2-ISW1-IW2 0.000000000000000 2 0 0.000000000000000 """ if """ $(is_typelabel(dihedral,COO-OCO2-COO-OCO2)) """ then """ dihedral_coeff COO-OCO2-COO-OCO2 0.000000000000000 2 180 0.000000000000000 """ if """ $(is_typelabel(dihedral,OCO2-COO-OCO2-COO)) """ then """ dihedral_coeff OCO2-COO-OCO2-COO 0.000000000000000 2 180 0.000000000000000 """ if """ $(is_typelabel(dihedral,COO-OCO1-COO-OCO1)) """ then """ dihedral_coeff COO-OCO1-COO-OCO1 0.000000000000000 2 180 0.000000000000000 """ if """ $(is_typelabel(dihedral,OCO1-COO-OCO1-COO)) """ then """ dihedral_coeff OCO1-COO-OCO1-COO 0.000000000000000 2 180 0.000000000000000 """ #=== END kim interactions ==================================== timestep $(0.00025*v__u_time) timestep 0.24999999999999997224 # Set up variables that are in metal units regardless of model's native units variable fmax_eVperA equal fmax/${_u_force} variable fmax_eVperA equal fmax/23.0605480120695 variable delx_A equal (xhi-xlo)/${_u_distance} variable delx_A equal (xhi-xlo)/1 variable dely_A equal (yhi-ylo)/${_u_distance} variable dely_A equal (yhi-ylo)/1 variable delz_A equal (zhi-zlo)/${_u_distance} variable delz_A equal (zhi-zlo)/1 variable xy_A equal xy/${_u_distance} variable xy_A equal xy/1 variable xz_A equal xz/${_u_distance} variable xz_A equal xz/1 variable yz_A equal yz/${_u_distance} variable yz_A equal yz/1 variable E_eV equal pe/${_u_energy} # Note that we will use thermo_modify norm yes later, so this is automatically per atom variable E_eV equal pe/23.0605480120695 variable pxx_bar equal pxx/${_u_pressure} variable pxx_bar equal pxx/0.986923266716013 variable pyy_bar equal pyy/${_u_pressure} variable pyy_bar equal pyy/0.986923266716013 variable pzz_bar equal pzz/${_u_pressure} variable pzz_bar equal pzz/0.986923266716013 variable pxy_bar equal pxy/${_u_pressure} variable pxy_bar equal pxy/0.986923266716013 variable pyz_bar equal pyz/${_u_pressure} variable pyz_bar equal pyz/0.986923266716013 variable pxz_bar equal pxz/${_u_pressure} variable pxz_bar equal pxz/0.986923266716013 thermo 1000 thermo_style custom step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar pe pxx pyy pzz pxy pxz pyz thermo_modify norm yes # Do a sequence of minimizations alternating between box minimization and # minimization of internal atom positions variable num loop 1 100 label minloop print "===========================" =========================== print "Minimization iteration: ${num} " Minimization iteration: 1 print "===========================" =========================== # Perform an isotropic energy scan variable xlo_orig string $(xlo) variable xlo_orig string -4.2961999999999997968 variable xhi_orig string $(xhi) variable xhi_orig string 4.2961999999999997968 variable ylo_orig string $(ylo) variable ylo_orig string -2.4803999999999999382 variable yhi_orig string $(yhi) variable yhi_orig string 2.4803999999999999382 variable zlo_orig string $(zlo) variable zlo_orig string -6.7995000000000000995 variable zhi_orig string $(zhi) variable zhi_orig string 6.7995000000000000995 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 -4.2747190000000001575 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2747190000000001575 4.2747190000000001575 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2747190000000001575 4.2747190000000001575 y final -2.4679980000000001361 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2747190000000001575 4.2747190000000001575 y final -2.4679980000000001361 2.4679980000000001361 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2747190000000001575 4.2747190000000001575 y final -2.4679980000000001361 2.4679980000000001361 z final -6.7655025000000001967 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2747190000000001575 4.2747190000000001575 y final -2.4679980000000001361 2.4679980000000001361 z final -6.7655025000000001967 6.7655025000000001967 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2747190000000001575 4.2747190000000001575 y final -2.4679980000000001361 2.4679980000000001361 z final -6.7655025000000001967 6.7655025000000001967 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2747190000000001575 4.2747190000000001575 y final -2.4679980000000001361 2.4679980000000001361 z final -6.7655025000000001967 6.7655025000000001967 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2747190000000001575 4.2747190000000001575 y final -2.4679980000000001361 2.4679980000000001361 z final -6.7655025000000001967 6.7655025000000001967 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.274719 -2.4804 -6.7995) to (4.274719 2.4804 6.7995) with tilt (0 0 0) triclinic box = (-4.274719 -2.467998 -6.7995) to (4.274719 2.467998 6.7995) with tilt (0 0 0) triclinic box = (-4.274719 -2.467998 -6.7655025) to (4.274719 2.467998 6.7655025) with tilt (0 0 0) triclinic box = (-4.274719 -2.467998 -6.7655025) to (4.274719 2.467998 6.7655025) with tilt (0 0 0) triclinic box = (-4.274719 -2.467998 -6.7655025) to (4.274719 2.467998 6.7655025) with tilt (0 0 0) triclinic box = (-4.274719 -2.467998 -6.7655025) to (4.274719 2.467998 6.7655025) 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) = 0.30854104 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00019955668 estimated relative force accuracy = 6.0095903e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 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 = 2 1 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut/coul/long, perpetual attributes: half, newton on pair build: half/bin/newton/tri stencil: half/bin/3d/tri bin: standard Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.56504218 -10.31946 44096.592 44095.284 -9953.3222 -0.0070950911 -0.085147423 0.0087309403 -237.97241 43519.953 43518.662 -9823.1653 -0.0070023105 -0.084033973 0.0086167681 Loop time of 2.023e-06 on 1 procs for 0 steps with 60 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 | | 2.023e-06 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4949 ave 4949 max 4949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36492 ave 36492 max 36492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36492 Ave neighs/atom = 608.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 25738.483256617731968 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 -4.275793049999999873 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.275793049999999873 4.275793049999999873 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.275793049999999873 4.275793049999999873 y final -2.4686181000000000374 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.275793049999999873 4.275793049999999873 y final -2.4686181000000000374 2.4686181000000000374 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.275793049999999873 4.275793049999999873 y final -2.4686181000000000374 2.4686181000000000374 z final -6.767202375000000103 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.275793049999999873 4.275793049999999873 y final -2.4686181000000000374 2.4686181000000000374 z final -6.767202375000000103 6.767202375000000103 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.275793049999999873 4.275793049999999873 y final -2.4686181000000000374 2.4686181000000000374 z final -6.767202375000000103 6.767202375000000103 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.275793049999999873 4.275793049999999873 y final -2.4686181000000000374 2.4686181000000000374 z final -6.767202375000000103 6.767202375000000103 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.275793049999999873 4.275793049999999873 y final -2.4686181000000000374 2.4686181000000000374 z final -6.767202375000000103 6.767202375000000103 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.275793 -2.467998 -6.7655025) to (4.275793 2.467998 6.7655025) with tilt (0 0 0) triclinic box = (-4.275793 -2.4686181 -6.7655025) to (4.275793 2.4686181 6.7655025) with tilt (0 0 0) triclinic box = (-4.275793 -2.4686181 -6.7672024) to (4.275793 2.4686181 6.7672024) with tilt (0 0 0) triclinic box = (-4.275793 -2.4686181 -6.7672024) to (4.275793 2.4686181 6.7672024) with tilt (0 0 0) triclinic box = (-4.275793 -2.4686181 -6.7672024) to (4.275793 2.4686181 6.7672024) with tilt (0 0 0) triclinic box = (-4.275793 -2.4686181 -6.7672024) to (4.275793 2.4686181 6.7672024) 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) = 0.30852991 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00019963953 estimated relative force accuracy = 6.012085e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.56129742 -10.319571 41890.734 41889.485 -11763.235 -0.0053290618 -0.092692191 0.0025099866 -237.97497 41342.94 41341.707 -11609.41 -0.0052593751 -0.09148008 0.0024771641 Loop time of 6.92e-07 on 1 procs for 0 steps with 60 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4949 ave 4949 max 4949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36420 ave 36420 max 36420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36420 Ave neighs/atom = 607 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 23691.745769299035601 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 -4.2768670999999995885 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2768670999999995885 4.2768670999999995885 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2768670999999995885 4.2768670999999995885 y final -2.4692381999999999387 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2768670999999995885 4.2768670999999995885 y final -2.4692381999999999387 2.4692381999999999387 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2768670999999995885 4.2768670999999995885 y final -2.4692381999999999387 2.4692381999999999387 z final -6.7689022500000000093 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2768670999999995885 4.2768670999999995885 y final -2.4692381999999999387 2.4692381999999999387 z final -6.7689022500000000093 6.7689022500000000093 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2768670999999995885 4.2768670999999995885 y final -2.4692381999999999387 2.4692381999999999387 z final -6.7689022500000000093 6.7689022500000000093 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2768670999999995885 4.2768670999999995885 y final -2.4692381999999999387 2.4692381999999999387 z final -6.7689022500000000093 6.7689022500000000093 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2768670999999995885 4.2768670999999995885 y final -2.4692381999999999387 2.4692381999999999387 z final -6.7689022500000000093 6.7689022500000000093 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.2768671 -2.4686181 -6.7672024) to (4.2768671 2.4686181 6.7672024) with tilt (0 0 0) triclinic box = (-4.2768671 -2.4692382 -6.7672024) to (4.2768671 2.4692382 6.7672024) with tilt (0 0 0) triclinic box = (-4.2768671 -2.4692382 -6.7689023) to (4.2768671 2.4692382 6.7689023) with tilt (0 0 0) triclinic box = (-4.2768671 -2.4692382 -6.7689023) to (4.2768671 2.4692382 6.7689023) with tilt (0 0 0) triclinic box = (-4.2768671 -2.4692382 -6.7689023) to (4.2768671 2.4692382 6.7689023) with tilt (0 0 0) triclinic box = (-4.2768671 -2.4692382 -6.7689023) to (4.2768671 2.4692382 6.7689023) 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) = 0.30851877 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00019972248 estimated relative force accuracy = 6.0145831e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.55757039 -10.319673 39698.676 39697.543 -13562.027 -0.011087272 -0.095733751 0.0066247897 -237.9773 39179.547 39178.429 -13384.68 -0.010942287 -0.094481866 0.006538159 Loop time of 7.82e-07 on 1 procs for 0 steps with 60 atoms 127.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.82e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4949 ave 4949 max 4949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36420 ave 36420 max 36420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36420 Ave neighs/atom = 607 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 21657.765439772396348 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 -4.2779411500000001922 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2779411500000001922 4.2779411500000001922 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2779411500000001922 4.2779411500000001922 y final -2.46985829999999984 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2779411500000001922 4.2779411500000001922 y final -2.46985829999999984 2.46985829999999984 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2779411500000001922 4.2779411500000001922 y final -2.46985829999999984 2.46985829999999984 z final -6.7706021249999999156 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2779411500000001922 4.2779411500000001922 y final -2.46985829999999984 2.46985829999999984 z final -6.7706021249999999156 6.7706021249999999156 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2779411500000001922 4.2779411500000001922 y final -2.46985829999999984 2.46985829999999984 z final -6.7706021249999999156 6.7706021249999999156 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2779411500000001922 4.2779411500000001922 y final -2.46985829999999984 2.46985829999999984 z final -6.7706021249999999156 6.7706021249999999156 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2779411500000001922 4.2779411500000001922 y final -2.46985829999999984 2.46985829999999984 z final -6.7706021249999999156 6.7706021249999999156 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.2779412 -2.4692382 -6.7689023) to (4.2779412 2.4692382 6.7689023) with tilt (0 0 0) triclinic box = (-4.2779412 -2.4698583 -6.7689023) to (4.2779412 2.4698583 6.7689023) with tilt (0 0 0) triclinic box = (-4.2779412 -2.4698583 -6.7706021) to (4.2779412 2.4698583 6.7706021) with tilt (0 0 0) triclinic box = (-4.2779412 -2.4698583 -6.7706021) to (4.2779412 2.4698583 6.7706021) with tilt (0 0 0) triclinic box = (-4.2779412 -2.4698583 -6.7706021) to (4.2779412 2.4698583 6.7706021) with tilt (0 0 0) triclinic box = (-4.2779412 -2.4698583 -6.7706021) to (4.2779412 2.4698583 6.7706021) 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) = 0.30850764 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00019980554 estimated relative force accuracy = 6.0170845e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.55384798 -10.319763 37516.529 37515.487 -15352.293 -0.0050751298 -0.084960053 0.001077075 -237.97938 37025.935 37024.907 -15151.535 -0.0050087637 -0.083849053 0.0010629903 Loop time of 7.81e-07 on 1 procs for 0 steps with 60 atoms 128.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.81e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4949 ave 4949 max 4949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36420 ave 36420 max 36420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36420 Ave neighs/atom = 607 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 19633.102287343106582 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 -4.2790151999999999077 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2790151999999999077 4.2790151999999999077 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2790151999999999077 4.2790151999999999077 y final -2.4704783999999997413 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2790151999999999077 4.2790151999999999077 y final -2.4704783999999997413 2.4704783999999997413 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2790151999999999077 4.2790151999999999077 y final -2.4704783999999997413 2.4704783999999997413 z final -6.772301999999999822 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2790151999999999077 4.2790151999999999077 y final -2.4704783999999997413 2.4704783999999997413 z final -6.772301999999999822 6.772301999999999822 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2790151999999999077 4.2790151999999999077 y final -2.4704783999999997413 2.4704783999999997413 z final -6.772301999999999822 6.772301999999999822 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2790151999999999077 4.2790151999999999077 y final -2.4704783999999997413 2.4704783999999997413 z final -6.772301999999999822 6.772301999999999822 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2790151999999999077 4.2790151999999999077 y final -2.4704783999999997413 2.4704783999999997413 z final -6.772301999999999822 6.772301999999999822 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.2790152 -2.4698583 -6.7706021) to (4.2790152 2.4698583 6.7706021) with tilt (0 0 0) triclinic box = (-4.2790152 -2.4704784 -6.7706021) to (4.2790152 2.4704784 6.7706021) with tilt (0 0 0) triclinic box = (-4.2790152 -2.4704784 -6.772302) to (4.2790152 2.4704784 6.772302) with tilt (0 0 0) triclinic box = (-4.2790152 -2.4704784 -6.772302) to (4.2790152 2.4704784 6.772302) with tilt (0 0 0) triclinic box = (-4.2790152 -2.4704784 -6.772302) to (4.2790152 2.4704784 6.772302) with tilt (0 0 0) triclinic box = (-4.2790152 -2.4704784 -6.772302) to (4.2790152 2.4704784 6.772302) 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) = 0.3084965 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00019988871 estimated relative force accuracy = 6.0195892e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.55014732 -10.319852 35343.656 35342.735 -17134.708 -0.0075383667 -0.097230023 0.0016364562 -237.98144 34881.477 34880.567 -16910.642 -0.0074397895 -0.095958572 0.0016150567 Loop time of 7.72e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4949 ave 4949 max 4949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36348 ave 36348 max 36348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36348 Ave neighs/atom = 605.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 17617.134197428127663 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 -4.2800892499999996232 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2800892499999996232 4.2800892499999996232 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2800892499999996232 4.2800892499999996232 y final -2.4710984999999996425 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2800892499999996232 4.2800892499999996232 y final -2.4710984999999996425 2.4710984999999996425 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2800892499999996232 4.2800892499999996232 y final -2.4710984999999996425 2.4710984999999996425 z final -6.7740018749999997283 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2800892499999996232 4.2800892499999996232 y final -2.4710984999999996425 2.4710984999999996425 z final -6.7740018749999997283 6.7740018749999997283 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2800892499999996232 4.2800892499999996232 y final -2.4710984999999996425 2.4710984999999996425 z final -6.7740018749999997283 6.7740018749999997283 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2800892499999996232 4.2800892499999996232 y final -2.4710984999999996425 2.4710984999999996425 z final -6.7740018749999997283 6.7740018749999997283 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2800892499999996232 4.2800892499999996232 y final -2.4710984999999996425 2.4710984999999996425 z final -6.7740018749999997283 6.7740018749999997283 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.2800892 -2.4704784 -6.772302) to (4.2800892 2.4704784 6.772302) with tilt (0 0 0) triclinic box = (-4.2800892 -2.4710985 -6.772302) to (4.2800892 2.4710985 6.772302) with tilt (0 0 0) triclinic box = (-4.2800892 -2.4710985 -6.7740019) to (4.2800892 2.4710985 6.7740019) with tilt (0 0 0) triclinic box = (-4.2800892 -2.4710985 -6.7740019) to (4.2800892 2.4710985 6.7740019) with tilt (0 0 0) triclinic box = (-4.2800892 -2.4710985 -6.7740019) to (4.2800892 2.4710985 6.7740019) with tilt (0 0 0) triclinic box = (-4.2800892 -2.4710985 -6.7740019) to (4.2800892 2.4710985 6.7740019) 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) = 0.30848537 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00019997199 estimated relative force accuracy = 6.0220972e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.54646478 -10.319917 33187.553 33186.726 -18905.339 -0.0056841501 -0.097598718 0.003373183 -237.98294 32753.568 32752.752 -18658.119 -0.00560982 -0.096322445 0.0033290727 Loop time of 8.02e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4949 ave 4949 max 4949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36348 ave 36348 max 36348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36348 Ave neighs/atom = 605.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 15616.066957789415028 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 -4.2811633000000002269 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2811633000000002269 4.2811633000000002269 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2811633000000002269 4.2811633000000002269 y final -2.4717185999999999879 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2811633000000002269 4.2811633000000002269 y final -2.4717185999999999879 2.4717185999999999879 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2811633000000002269 4.2811633000000002269 y final -2.4717185999999999879 2.4717185999999999879 z final -6.7757017500000005228 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2811633000000002269 4.2811633000000002269 y final -2.4717185999999999879 2.4717185999999999879 z final -6.7757017500000005228 6.7757017500000005228 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2811633000000002269 4.2811633000000002269 y final -2.4717185999999999879 2.4717185999999999879 z final -6.7757017500000005228 6.7757017500000005228 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2811633000000002269 4.2811633000000002269 y final -2.4717185999999999879 2.4717185999999999879 z final -6.7757017500000005228 6.7757017500000005228 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2811633000000002269 4.2811633000000002269 y final -2.4717185999999999879 2.4717185999999999879 z final -6.7757017500000005228 6.7757017500000005228 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.2811633 -2.4710985 -6.7740019) to (4.2811633 2.4710985 6.7740019) with tilt (0 0 0) triclinic box = (-4.2811633 -2.4717186 -6.7740019) to (4.2811633 2.4717186 6.7740019) with tilt (0 0 0) triclinic box = (-4.2811633 -2.4717186 -6.7757018) to (4.2811633 2.4717186 6.7757018) with tilt (0 0 0) triclinic box = (-4.2811633 -2.4717186 -6.7757018) to (4.2811633 2.4717186 6.7757018) with tilt (0 0 0) triclinic box = (-4.2811633 -2.4717186 -6.7757018) to (4.2811633 2.4717186 6.7757018) with tilt (0 0 0) triclinic box = (-4.2811633 -2.4717186 -6.7757018) to (4.2811633 2.4717186 6.7757018) 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) = 0.30847423 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020005538 estimated relative force accuracy = 6.0246085e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.54279023 -10.319986 31037.963 31037.221 -20668.457 -0.0085745376 -0.095593114 0.0042631739 -237.98453 30632.088 30631.356 -20398.181 -0.0084624106 -0.094343068 0.0042074255 Loop time of 8.12e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4949 ave 4949 max 4949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36348 ave 36348 max 36348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36348 Ave neighs/atom = 605.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 13621.75433764900481 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 -4.2822373499999999424 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2822373499999999424 4.2822373499999999424 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2822373499999999424 4.2822373499999999424 y final -2.4723386999999998892 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2822373499999999424 4.2822373499999999424 y final -2.4723386999999998892 2.4723386999999998892 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2822373499999999424 4.2822373499999999424 y final -2.4723386999999998892 2.4723386999999998892 z final -6.7774016250000004291 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2822373499999999424 4.2822373499999999424 y final -2.4723386999999998892 2.4723386999999998892 z final -6.7774016250000004291 6.7774016250000004291 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2822373499999999424 4.2822373499999999424 y final -2.4723386999999998892 2.4723386999999998892 z final -6.7774016250000004291 6.7774016250000004291 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2822373499999999424 4.2822373499999999424 y final -2.4723386999999998892 2.4723386999999998892 z final -6.7774016250000004291 6.7774016250000004291 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2822373499999999424 4.2822373499999999424 y final -2.4723386999999998892 2.4723386999999998892 z final -6.7774016250000004291 6.7774016250000004291 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.2822373 -2.4717186 -6.7757018) to (4.2822373 2.4717186 6.7757018) with tilt (0 0 0) triclinic box = (-4.2822373 -2.4723387 -6.7757018) to (4.2822373 2.4723387 6.7757018) with tilt (0 0 0) triclinic box = (-4.2822373 -2.4723387 -6.7774016) to (4.2822373 2.4723387 6.7774016) with tilt (0 0 0) triclinic box = (-4.2822373 -2.4723387 -6.7774016) to (4.2822373 2.4723387 6.7774016) with tilt (0 0 0) triclinic box = (-4.2822373 -2.4723387 -6.7774016) to (4.2822373 2.4723387 6.7774016) with tilt (0 0 0) triclinic box = (-4.2822373 -2.4723387 -6.7774016) to (4.2822373 2.4723387 6.7774016) 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) = 0.3084631 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020013889 estimated relative force accuracy = 6.0271231e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.53912231 -10.320022 28906.206 28905.62 -22415.91 -0.0055157888 -0.087881181 0.00018826171 -237.98537 28528.208 28527.628 -22122.783 -0.0054436603 -0.086731982 0.00018579987 Loop time of 8.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4949 ave 4949 max 4949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36348 ave 36348 max 36348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36348 Ave neighs/atom = 605.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11644.350947617622296 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 -4.283311399999999658 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.283311399999999658 4.283311399999999658 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.283311399999999658 4.283311399999999658 y final -2.4729587999999997905 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.283311399999999658 4.283311399999999658 y final -2.4729587999999997905 2.4729587999999997905 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.283311399999999658 4.283311399999999658 y final -2.4729587999999997905 2.4729587999999997905 z final -6.7791015000000003354 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.283311399999999658 4.283311399999999658 y final -2.4729587999999997905 2.4729587999999997905 z final -6.7791015000000003354 6.7791015000000003354 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.283311399999999658 4.283311399999999658 y final -2.4729587999999997905 2.4729587999999997905 z final -6.7791015000000003354 6.7791015000000003354 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.283311399999999658 4.283311399999999658 y final -2.4729587999999997905 2.4729587999999997905 z final -6.7791015000000003354 6.7791015000000003354 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.283311399999999658 4.283311399999999658 y final -2.4729587999999997905 2.4729587999999997905 z final -6.7791015000000003354 6.7791015000000003354 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.2833114 -2.4723387 -6.7774016) to (4.2833114 2.4723387 6.7774016) with tilt (0 0 0) triclinic box = (-4.2833114 -2.4729588 -6.7774016) to (4.2833114 2.4729588 6.7774016) with tilt (0 0 0) triclinic box = (-4.2833114 -2.4729588 -6.7791015) to (4.2833114 2.4729588 6.7791015) with tilt (0 0 0) triclinic box = (-4.2833114 -2.4729588 -6.7791015) to (4.2833114 2.4729588 6.7791015) with tilt (0 0 0) triclinic box = (-4.2833114 -2.4729588 -6.7791015) to (4.2833114 2.4729588 6.7791015) with tilt (0 0 0) triclinic box = (-4.2833114 -2.4729588 -6.7791015) to (4.2833114 2.4729588 6.7791015) 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) = 0.30845197 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002002225 estimated relative force accuracy = 6.029641e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.53547369 -10.320063 26780.621 26780.114 -24159.847 -0.01163779 -0.10410452 8.5479993e-05 -237.98632 26430.418 26429.917 -23843.915 -0.011485606 -0.10274317 8.4362194e-05 Loop time of 7.12e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4949 ave 4949 max 4949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36348 ave 36348 max 36348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36348 Ave neighs/atom = 605.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9672.140049394700327 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 -4.2843854499999993735 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2843854499999993735 4.2843854499999993735 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2843854499999993735 4.2843854499999993735 y final -2.4735788999999996918 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2843854499999993735 4.2843854499999993735 y final -2.4735788999999996918 2.4735788999999996918 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2843854499999993735 4.2843854499999993735 y final -2.4735788999999996918 2.4735788999999996918 z final -6.7808013750000002418 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2843854499999993735 4.2843854499999993735 y final -2.4735788999999996918 2.4735788999999996918 z final -6.7808013750000002418 6.7808013750000002418 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2843854499999993735 4.2843854499999993735 y final -2.4735788999999996918 2.4735788999999996918 z final -6.7808013750000002418 6.7808013750000002418 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2843854499999993735 4.2843854499999993735 y final -2.4735788999999996918 2.4735788999999996918 z final -6.7808013750000002418 6.7808013750000002418 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2843854499999993735 4.2843854499999993735 y final -2.4735788999999996918 2.4735788999999996918 z final -6.7808013750000002418 6.7808013750000002418 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.2843854 -2.4729588 -6.7791015) to (4.2843854 2.4729588 6.7791015) with tilt (0 0 0) triclinic box = (-4.2843854 -2.4735789 -6.7791015) to (4.2843854 2.4735789 6.7791015) with tilt (0 0 0) triclinic box = (-4.2843854 -2.4735789 -6.7808014) to (4.2843854 2.4735789 6.7808014) with tilt (0 0 0) triclinic box = (-4.2843854 -2.4735789 -6.7808014) to (4.2843854 2.4735789 6.7808014) with tilt (0 0 0) triclinic box = (-4.2843854 -2.4735789 -6.7808014) to (4.2843854 2.4735789 6.7808014) with tilt (0 0 0) triclinic box = (-4.2843854 -2.4735789 -6.7808014) to (4.2843854 2.4735789 6.7808014) 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) = 0.30844083 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020030622 estimated relative force accuracy = 6.0321622e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.53184382 -10.320105 24664.161 24663.753 -25896.228 -0.0091079721 -0.096628385 0.00019059923 -237.98727 24341.635 24341.232 -25557.59 -0.0089888696 -0.095364801 0.00018810681 Loop time of 7.51e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4949 ave 4949 max 4949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36348 ave 36348 max 36348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36348 Ave neighs/atom = 605.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7708.4254866660885455 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 -4.2854594999999999771 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2854594999999999771 4.2854594999999999771 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2854594999999999771 4.2854594999999999771 y final -2.4741990000000000371 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2854594999999999771 4.2854594999999999771 y final -2.4741990000000000371 2.4741990000000000371 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2854594999999999771 4.2854594999999999771 y final -2.4741990000000000371 2.4741990000000000371 z final -6.7825012500000001481 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2854594999999999771 4.2854594999999999771 y final -2.4741990000000000371 2.4741990000000000371 z final -6.7825012500000001481 6.7825012500000001481 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2854594999999999771 4.2854594999999999771 y final -2.4741990000000000371 2.4741990000000000371 z final -6.7825012500000001481 6.7825012500000001481 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2854594999999999771 4.2854594999999999771 y final -2.4741990000000000371 2.4741990000000000371 z final -6.7825012500000001481 6.7825012500000001481 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2854594999999999771 4.2854594999999999771 y final -2.4741990000000000371 2.4741990000000000371 z final -6.7825012500000001481 6.7825012500000001481 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.2854595 -2.4735789 -6.7808014) to (4.2854595 2.4735789 6.7808014) with tilt (0 0 0) triclinic box = (-4.2854595 -2.474199 -6.7808014) to (4.2854595 2.474199 6.7808014) with tilt (0 0 0) triclinic box = (-4.2854595 -2.474199 -6.7825013) to (4.2854595 2.474199 6.7825013) with tilt (0 0 0) triclinic box = (-4.2854595 -2.474199 -6.7825013) to (4.2854595 2.474199 6.7825013) with tilt (0 0 0) triclinic box = (-4.2854595 -2.474199 -6.7825013) to (4.2854595 2.474199 6.7825013) with tilt (0 0 0) triclinic box = (-4.2854595 -2.474199 -6.7825013) to (4.2854595 2.474199 6.7825013) 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) = 0.3084297 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020039005 estimated relative force accuracy = 6.0346867e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.52822411 -10.320138 22558.065 22557.767 -27622.602 -0.0057693846 -0.098501277 0.0018329625 -237.98803 22263.079 22262.785 -27261.388 -0.0056939399 -0.097213202 0.0018089934 Loop time of 8.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4949 ave 4949 max 4949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36348 ave 36348 max 36348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36348 Ave neighs/atom = 605.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5754.8254199868379146 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 -4.2865335499999996927 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2865335499999996927 4.2865335499999996927 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2865335499999996927 4.2865335499999996927 y final -2.4748190999999999384 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2865335499999996927 4.2865335499999996927 y final -2.4748190999999999384 2.4748190999999999384 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2865335499999996927 4.2865335499999996927 y final -2.4748190999999999384 2.4748190999999999384 z final -6.7842011250000000544 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2865335499999996927 4.2865335499999996927 y final -2.4748190999999999384 2.4748190999999999384 z final -6.7842011250000000544 6.7842011250000000544 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2865335499999996927 4.2865335499999996927 y final -2.4748190999999999384 2.4748190999999999384 z final -6.7842011250000000544 6.7842011250000000544 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2865335499999996927 4.2865335499999996927 y final -2.4748190999999999384 2.4748190999999999384 z final -6.7842011250000000544 6.7842011250000000544 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2865335499999996927 4.2865335499999996927 y final -2.4748190999999999384 2.4748190999999999384 z final -6.7842011250000000544 6.7842011250000000544 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.2865335 -2.474199 -6.7825013) to (4.2865335 2.474199 6.7825013) with tilt (0 0 0) triclinic box = (-4.2865335 -2.4748191 -6.7825013) to (4.2865335 2.4748191 6.7825013) with tilt (0 0 0) triclinic box = (-4.2865335 -2.4748191 -6.7842011) to (4.2865335 2.4748191 6.7842011) with tilt (0 0 0) triclinic box = (-4.2865335 -2.4748191 -6.7842011) to (4.2865335 2.4748191 6.7842011) with tilt (0 0 0) triclinic box = (-4.2865335 -2.4748191 -6.7842011) to (4.2865335 2.4748191 6.7842011) with tilt (0 0 0) triclinic box = (-4.2865335 -2.4748191 -6.7842011) to (4.2865335 2.4748191 6.7842011) 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) = 0.30841857 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020047399 estimated relative force accuracy = 6.0372146e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.52461326 -10.320162 20460.471 20460.219 -29341.641 -0.0077805715 -0.10775874 -0.0023366515 -237.9886 20192.914 20192.666 -28957.948 -0.007678827 -0.10634961 -0.0023060957 Loop time of 7.81e-07 on 1 procs for 0 steps with 60 atoms 128.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.81e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4949 ave 4949 max 4949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36204 ave 36204 max 36204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36204 Ave neighs/atom = 603.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3809.2107863697560788 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 -4.2876075999999994082 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2876075999999994082 4.2876075999999994082 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2876075999999994082 4.2876075999999994082 y final -2.4754391999999998397 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2876075999999994082 4.2876075999999994082 y final -2.4754391999999998397 2.4754391999999998397 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2876075999999994082 4.2876075999999994082 y final -2.4754391999999998397 2.4754391999999998397 z final -6.7859009999999999607 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2876075999999994082 4.2876075999999994082 y final -2.4754391999999998397 2.4754391999999998397 z final -6.7859009999999999607 6.7859009999999999607 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2876075999999994082 4.2876075999999994082 y final -2.4754391999999998397 2.4754391999999998397 z final -6.7859009999999999607 6.7859009999999999607 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2876075999999994082 4.2876075999999994082 y final -2.4754391999999998397 2.4754391999999998397 z final -6.7859009999999999607 6.7859009999999999607 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2876075999999994082 4.2876075999999994082 y final -2.4754391999999998397 2.4754391999999998397 z final -6.7859009999999999607 6.7859009999999999607 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.2876076 -2.4748191 -6.7842011) to (4.2876076 2.4748191 6.7842011) with tilt (0 0 0) triclinic box = (-4.2876076 -2.4754392 -6.7842011) to (4.2876076 2.4754392 6.7842011) with tilt (0 0 0) triclinic box = (-4.2876076 -2.4754392 -6.785901) to (4.2876076 2.4754392 6.785901) with tilt (0 0 0) triclinic box = (-4.2876076 -2.4754392 -6.785901) to (4.2876076 2.4754392 6.785901) with tilt (0 0 0) triclinic box = (-4.2876076 -2.4754392 -6.785901) to (4.2876076 2.4754392 6.785901) with tilt (0 0 0) triclinic box = (-4.2876076 -2.4754392 -6.785901) to (4.2876076 2.4754392 6.785901) 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) = 0.30840743 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020055804 estimated relative force accuracy = 6.0397457e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.52102093 -10.320169 18376.854 18376.744 -31049.879 -0.0088021275 -0.10977123 0.0041080198 -237.98876 18136.545 18136.436 -30643.848 -0.0086870244 -0.10833578 0.0040543003 Loop time of 8.02e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4949 ave 4949 max 4949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36204 ave 36204 max 36204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36204 Ave neighs/atom = 603.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1876.3776131780127798 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 -4.2886816500000000119 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2886816500000000119 4.2886816500000000119 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2886816500000000119 4.2886816500000000119 y final -2.476059299999999741 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2886816500000000119 4.2886816500000000119 y final -2.476059299999999741 2.476059299999999741 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2886816500000000119 4.2886816500000000119 y final -2.476059299999999741 2.476059299999999741 z final -6.787600874999999867 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2886816500000000119 4.2886816500000000119 y final -2.476059299999999741 2.476059299999999741 z final -6.787600874999999867 6.787600874999999867 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2886816500000000119 4.2886816500000000119 y final -2.476059299999999741 2.476059299999999741 z final -6.787600874999999867 6.787600874999999867 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2886816500000000119 4.2886816500000000119 y final -2.476059299999999741 2.476059299999999741 z final -6.787600874999999867 6.787600874999999867 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2886816500000000119 4.2886816500000000119 y final -2.476059299999999741 2.476059299999999741 z final -6.787600874999999867 6.787600874999999867 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.2886817 -2.4754392 -6.785901) to (4.2886817 2.4754392 6.785901) with tilt (0 0 0) triclinic box = (-4.2886817 -2.4760593 -6.785901) to (4.2886817 2.4760593 6.785901) with tilt (0 0 0) triclinic box = (-4.2886817 -2.4760593 -6.7876009) to (4.2886817 2.4760593 6.7876009) with tilt (0 0 0) triclinic box = (-4.2886817 -2.4760593 -6.7876009) to (4.2886817 2.4760593 6.7876009) with tilt (0 0 0) triclinic box = (-4.2886817 -2.4760593 -6.7876009) to (4.2886817 2.4760593 6.7876009) with tilt (0 0 0) triclinic box = (-4.2886817 -2.4760593 -6.7876009) to (4.2886817 2.4760593 6.7876009) 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) = 0.3083963 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020064219 estimated relative force accuracy = 6.0422801e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.51744756 -10.320177 16302.635 16302.585 -32750.159 -0.0083985083 -0.11285272 0.0081116318 -237.98894 16089.45 16089.4 -32321.894 -0.0082886832 -0.11137698 0.0080055581 Loop time of 7.31e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4949 ave 4949 max 4949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36132 ave 36132 max 36132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36132 Ave neighs/atom = 602.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 47.681183805474859128 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 -4.2897556999999997274 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2897556999999997274 4.2897556999999997274 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2897556999999997274 4.2897556999999997274 y final -2.4766794000000000864 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2897556999999997274 4.2897556999999997274 y final -2.4766794000000000864 2.4766794000000000864 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2897556999999997274 4.2897556999999997274 y final -2.4766794000000000864 2.4766794000000000864 z final -6.7893007500000006615 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2897556999999997274 4.2897556999999997274 y final -2.4766794000000000864 2.4766794000000000864 z final -6.7893007500000006615 6.7893007500000006615 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2897556999999997274 4.2897556999999997274 y final -2.4766794000000000864 2.4766794000000000864 z final -6.7893007500000006615 6.7893007500000006615 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2897556999999997274 4.2897556999999997274 y final -2.4766794000000000864 2.4766794000000000864 z final -6.7893007500000006615 6.7893007500000006615 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2897556999999997274 4.2897556999999997274 y final -2.4766794000000000864 2.4766794000000000864 z final -6.7893007500000006615 6.7893007500000006615 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.2897557 -2.4760593 -6.7876009) to (4.2897557 2.4760593 6.7876009) with tilt (0 0 0) triclinic box = (-4.2897557 -2.4766794 -6.7876009) to (4.2897557 2.4766794 6.7876009) with tilt (0 0 0) triclinic box = (-4.2897557 -2.4766794 -6.7893008) to (4.2897557 2.4766794 6.7893008) with tilt (0 0 0) triclinic box = (-4.2897557 -2.4766794 -6.7893008) to (4.2897557 2.4766794 6.7893008) with tilt (0 0 0) triclinic box = (-4.2897557 -2.4766794 -6.7893008) to (4.2897557 2.4766794 6.7893008) with tilt (0 0 0) triclinic box = (-4.2897557 -2.4766794 -6.7893008) to (4.2897557 2.4766794 6.7893008) 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) = 0.30838517 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020072646 estimated relative force accuracy = 6.0448178e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.51387589 -10.320173 14239.747 14239.878 -34440.162 -0.010300528 -0.11590331 0.0063427371 -237.98883 14053.538 14053.667 -33989.797 -0.010165831 -0.11438768 0.0062597948 Loop time of 1.393e-06 on 1 procs for 0 steps with 60 atoms 215.4% 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 | | 1.393e-06 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4949 ave 4949 max 4949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36062 ave 36062 max 36062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36062 Ave neighs/atom = 601.03333 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2908297500000003311 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2908297500000003311 4.2908297500000003311 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2908297500000003311 4.2908297500000003311 y final -2.4772994999999999877 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2908297500000003311 4.2908297500000003311 y final -2.4772994999999999877 2.4772994999999999877 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2908297500000003311 4.2908297500000003311 y final -2.4772994999999999877 2.4772994999999999877 z final -6.7910006250000005679 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2908297500000003311 4.2908297500000003311 y final -2.4772994999999999877 2.4772994999999999877 z final -6.7910006250000005679 6.7910006250000005679 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2908297500000003311 4.2908297500000003311 y final -2.4772994999999999877 2.4772994999999999877 z final -6.7910006250000005679 6.7910006250000005679 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2908297500000003311 4.2908297500000003311 y final -2.4772994999999999877 2.4772994999999999877 z final -6.7910006250000005679 6.7910006250000005679 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2908297500000003311 4.2908297500000003311 y final -2.4772994999999999877 2.4772994999999999877 z final -6.7910006250000005679 6.7910006250000005679 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.2908298 -2.4766794 -6.7893008) to (4.2908298 2.4766794 6.7893008) with tilt (0 0 0) triclinic box = (-4.2908298 -2.4772995 -6.7893008) to (4.2908298 2.4772995 6.7893008) with tilt (0 0 0) triclinic box = (-4.2908298 -2.4772995 -6.7910006) to (4.2908298 2.4772995 6.7910006) with tilt (0 0 0) triclinic box = (-4.2908298 -2.4772995 -6.7910006) to (4.2908298 2.4772995 6.7910006) with tilt (0 0 0) triclinic box = (-4.2908298 -2.4772995 -6.7910006) to (4.2908298 2.4772995 6.7910006) with tilt (0 0 0) triclinic box = (-4.2908298 -2.4772995 -6.7910006) to (4.2908298 2.4772995 6.7910006) 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) = 0.30425662 grid = 15 10 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00027499895 estimated relative force accuracy = 8.2815116e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15048 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.638 | 7.638 | 7.638 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.51031385 -10.320154 12188.753 12188.95 -36117.113 -0.0061136796 -0.11336901 0.0052697469 -237.98841 12029.364 12029.558 -35644.819 -0.0060337327 -0.11188652 0.0052008358 Loop time of 6.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4949 ave 4949 max 4949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36060 ave 36060 max 36060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36060 Ave neighs/atom = 601 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2919038000000000466 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2919038000000000466 4.2919038000000000466 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2919038000000000466 4.2919038000000000466 y final -2.477919599999999889 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2919038000000000466 4.2919038000000000466 y final -2.477919599999999889 2.477919599999999889 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2919038000000000466 4.2919038000000000466 y final -2.477919599999999889 2.477919599999999889 z final -6.7927005000000004742 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2919038000000000466 4.2919038000000000466 y final -2.477919599999999889 2.477919599999999889 z final -6.7927005000000004742 6.7927005000000004742 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2919038000000000466 4.2919038000000000466 y final -2.477919599999999889 2.477919599999999889 z final -6.7927005000000004742 6.7927005000000004742 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2919038000000000466 4.2919038000000000466 y final -2.477919599999999889 2.477919599999999889 z final -6.7927005000000004742 6.7927005000000004742 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2919038000000000466 4.2919038000000000466 y final -2.477919599999999889 2.477919599999999889 z final -6.7927005000000004742 6.7927005000000004742 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.2919038 -2.4772995 -6.7910006) to (4.2919038 2.4772995 6.7910006) with tilt (0 0 0) triclinic box = (-4.2919038 -2.4779196 -6.7910006) to (4.2919038 2.4779196 6.7910006) with tilt (0 0 0) triclinic box = (-4.2919038 -2.4779196 -6.7927005) to (4.2919038 2.4779196 6.7927005) with tilt (0 0 0) triclinic box = (-4.2919038 -2.4779196 -6.7927005) to (4.2919038 2.4779196 6.7927005) with tilt (0 0 0) triclinic box = (-4.2919038 -2.4779196 -6.7927005) to (4.2919038 2.4779196 6.7927005) with tilt (0 0 0) triclinic box = (-4.2919038 -2.4779196 -6.7927005) to (4.2919038 2.4779196 6.7927005) 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) = 0.30836291 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020089533 estimated relative force accuracy = 6.0499032e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.50678036 -10.320134 10145.43 10145.714 -37791.433 -0.0063308135 -0.12590014 0.0027048265 -237.98794 10012.761 10013.041 -37297.245 -0.0062480272 -0.12425378 0.0026694562 Loop time of 7.51e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4949 ave 4949 max 4949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36060 ave 36060 max 36060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36060 Ave neighs/atom = 601 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2929778499999997621 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2929778499999997621 4.2929778499999997621 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2929778499999997621 4.2929778499999997621 y final -2.4785396999999997902 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2929778499999997621 4.2929778499999997621 y final -2.4785396999999997902 2.4785396999999997902 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2929778499999997621 4.2929778499999997621 y final -2.4785396999999997902 2.4785396999999997902 z final -6.7944003749999994923 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2929778499999997621 4.2929778499999997621 y final -2.4785396999999997902 2.4785396999999997902 z final -6.7944003749999994923 6.7944003749999994923 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2929778499999997621 4.2929778499999997621 y final -2.4785396999999997902 2.4785396999999997902 z final -6.7944003749999994923 6.7944003749999994923 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2929778499999997621 4.2929778499999997621 y final -2.4785396999999997902 2.4785396999999997902 z final -6.7944003749999994923 6.7944003749999994923 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2929778499999997621 4.2929778499999997621 y final -2.4785396999999997902 2.4785396999999997902 z final -6.7944003749999994923 6.7944003749999994923 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.2929778 -2.4779196 -6.7927005) to (4.2929778 2.4779196 6.7927005) with tilt (0 0 0) triclinic box = (-4.2929778 -2.4785397 -6.7927005) to (4.2929778 2.4785397 6.7927005) with tilt (0 0 0) triclinic box = (-4.2929778 -2.4785397 -6.7944004) to (4.2929778 2.4785397 6.7944004) with tilt (0 0 0) triclinic box = (-4.2929778 -2.4785397 -6.7944004) to (4.2929778 2.4785397 6.7944004) with tilt (0 0 0) triclinic box = (-4.2929778 -2.4785397 -6.7944004) to (4.2929778 2.4785397 6.7944004) with tilt (0 0 0) triclinic box = (-4.2929778 -2.4785397 -6.7944004) to (4.2929778 2.4785397 6.7944004) 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) = 0.30835178 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020097993 estimated relative force accuracy = 6.0524508e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.5032552 -10.320102 8114.6767 8115.0569 -39455.508 -0.0087115689 -0.1153871 0.00024118101 -237.98721 8008.5633 8008.9385 -38939.559 -0.00859765 -0.11387822 0.00023802715 Loop time of 7.41e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4949 ave 4949 max 4949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35916 ave 35916 max 35916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35916 Ave neighs/atom = 598.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2940519000000003658 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2940519000000003658 4.2940519000000003658 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2940519000000003658 4.2940519000000003658 y final -2.4791598000000001356 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2940519000000003658 4.2940519000000003658 y final -2.4791598000000001356 2.4791598000000001356 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2940519000000003658 4.2940519000000003658 y final -2.4791598000000001356 2.4791598000000001356 z final -6.7961002500000002868 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2940519000000003658 4.2940519000000003658 y final -2.4791598000000001356 2.4791598000000001356 z final -6.7961002500000002868 6.7961002500000002868 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2940519000000003658 4.2940519000000003658 y final -2.4791598000000001356 2.4791598000000001356 z final -6.7961002500000002868 6.7961002500000002868 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2940519000000003658 4.2940519000000003658 y final -2.4791598000000001356 2.4791598000000001356 z final -6.7961002500000002868 6.7961002500000002868 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2940519000000003658 4.2940519000000003658 y final -2.4791598000000001356 2.4791598000000001356 z final -6.7961002500000002868 6.7961002500000002868 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.2940519 -2.4785397 -6.7944004) to (4.2940519 2.4785397 6.7944004) with tilt (0 0 0) triclinic box = (-4.2940519 -2.4791598 -6.7944004) to (4.2940519 2.4791598 6.7944004) with tilt (0 0 0) triclinic box = (-4.2940519 -2.4791598 -6.7961003) to (4.2940519 2.4791598 6.7961003) with tilt (0 0 0) triclinic box = (-4.2940519 -2.4791598 -6.7961003) to (4.2940519 2.4791598 6.7961003) with tilt (0 0 0) triclinic box = (-4.2940519 -2.4791598 -6.7961003) to (4.2940519 2.4791598 6.7961003) with tilt (0 0 0) triclinic box = (-4.2940519 -2.4791598 -6.7961003) to (4.2940519 2.4791598 6.7961003) 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) = 0.30834064 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020106463 estimated relative force accuracy = 6.0550017e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.49973979 -10.320054 6098.0528 6098.5495 -41109.863 -0.005389722 -0.10492836 0.0020313832 -237.98611 6018.3102 6018.8004 -40572.281 -0.0053192421 -0.10355624 0.0020048193 Loop time of 8.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4949 ave 4949 max 4949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35916 ave 35916 max 35916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35916 Ave neighs/atom = 598.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2951259500000000813 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2951259500000000813 4.2951259500000000813 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2951259500000000813 4.2951259500000000813 y final -2.4797799000000000369 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2951259500000000813 4.2951259500000000813 y final -2.4797799000000000369 2.4797799000000000369 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2951259500000000813 4.2951259500000000813 y final -2.4797799000000000369 2.4797799000000000369 z final -6.7978001250000001932 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2951259500000000813 4.2951259500000000813 y final -2.4797799000000000369 2.4797799000000000369 z final -6.7978001250000001932 6.7978001250000001932 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2951259500000000813 4.2951259500000000813 y final -2.4797799000000000369 2.4797799000000000369 z final -6.7978001250000001932 6.7978001250000001932 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2951259500000000813 4.2951259500000000813 y final -2.4797799000000000369 2.4797799000000000369 z final -6.7978001250000001932 6.7978001250000001932 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2951259500000000813 4.2951259500000000813 y final -2.4797799000000000369 2.4797799000000000369 z final -6.7978001250000001932 6.7978001250000001932 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.295126 -2.4791598 -6.7961003) to (4.295126 2.4791598 6.7961003) with tilt (0 0 0) triclinic box = (-4.295126 -2.4797799 -6.7961003) to (4.295126 2.4797799 6.7961003) with tilt (0 0 0) triclinic box = (-4.295126 -2.4797799 -6.7978001) to (4.295126 2.4797799 6.7978001) with tilt (0 0 0) triclinic box = (-4.295126 -2.4797799 -6.7978001) to (4.295126 2.4797799 6.7978001) with tilt (0 0 0) triclinic box = (-4.295126 -2.4797799 -6.7978001) to (4.295126 2.4797799 6.7978001) with tilt (0 0 0) triclinic box = (-4.295126 -2.4797799 -6.7978001) to (4.295126 2.4797799 6.7978001) 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) = 0.30832951 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020114945 estimated relative force accuracy = 6.0575559e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.49623663 -10.319997 4090.2035 4090.7942 -42755.918 -0.010012052 -0.13492095 0.0050163715 -237.98478 4036.717 4037.3 -42196.81 -0.0098811272 -0.13315663 0.0049507738 Loop time of 7.41e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4949 ave 4949 max 4949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35916 ave 35916 max 35916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35916 Ave neighs/atom = 598.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2961999999999997968 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2961999999999997968 4.2961999999999997968 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2961999999999997968 4.2961999999999997968 y final -2.4803999999999999382 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2961999999999997968 4.2961999999999997968 y final -2.4803999999999999382 2.4803999999999999382 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2961999999999997968 4.2961999999999997968 y final -2.4803999999999999382 2.4803999999999999382 z final -6.7995000000000000995 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2961999999999997968 4.2961999999999997968 y final -2.4803999999999999382 2.4803999999999999382 z final -6.7995000000000000995 6.7995000000000000995 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2961999999999997968 4.2961999999999997968 y final -2.4803999999999999382 2.4803999999999999382 z final -6.7995000000000000995 6.7995000000000000995 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2961999999999997968 4.2961999999999997968 y final -2.4803999999999999382 2.4803999999999999382 z final -6.7995000000000000995 6.7995000000000000995 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2961999999999997968 4.2961999999999997968 y final -2.4803999999999999382 2.4803999999999999382 z final -6.7995000000000000995 6.7995000000000000995 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.2962 -2.4797799 -6.7978001) to (4.2962 2.4797799 6.7978001) with tilt (0 0 0) triclinic box = (-4.2962 -2.4804 -6.7978001) to (4.2962 2.4804 6.7978001) with tilt (0 0 0) triclinic box = (-4.2962 -2.4804 -6.7995) to (4.2962 2.4804 6.7995) with tilt (0 0 0) triclinic box = (-4.2962 -2.4804 -6.7995) to (4.2962 2.4804 6.7995) with tilt (0 0 0) triclinic box = (-4.2962 -2.4804 -6.7995) to (4.2962 2.4804 6.7995) with tilt (0 0 0) triclinic box = (-4.2962 -2.4804 -6.7995) to (4.2962 2.4804 6.7995) 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) = 0.30831838 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020123437 estimated relative force accuracy = 6.0601134e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.49275885 -10.31994 2090.0382 2090.6982 -44394.418 -0.001973236 -0.11313256 0.0010582726 -237.98346 2062.7073 2063.3587 -43813.884 -0.0019474325 -0.11165315 0.0010444338 Loop time of 8.72e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4949 ave 4949 max 4949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35916 ave 35916 max 35916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35916 Ave neighs/atom = 598.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2972740500000004005 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2972740500000004005 4.2972740500000004005 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2972740500000004005 4.2972740500000004005 y final -2.4810201000000002836 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2972740500000004005 4.2972740500000004005 y final -2.4810201000000002836 2.4810201000000002836 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2972740500000004005 4.2972740500000004005 y final -2.4810201000000002836 2.4810201000000002836 z final -6.801199875000000894 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2972740500000004005 4.2972740500000004005 y final -2.4810201000000002836 2.4810201000000002836 z final -6.801199875000000894 6.801199875000000894 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2972740500000004005 4.2972740500000004005 y final -2.4810201000000002836 2.4810201000000002836 z final -6.801199875000000894 6.801199875000000894 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2972740500000004005 4.2972740500000004005 y final -2.4810201000000002836 2.4810201000000002836 z final -6.801199875000000894 6.801199875000000894 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2972740500000004005 4.2972740500000004005 y final -2.4810201000000002836 2.4810201000000002836 z final -6.801199875000000894 6.801199875000000894 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.2972741 -2.4804 -6.7995) to (4.2972741 2.4804 6.7995) with tilt (0 0 0) triclinic box = (-4.2972741 -2.4810201 -6.7995) to (4.2972741 2.4810201 6.7995) with tilt (0 0 0) triclinic box = (-4.2972741 -2.4810201 -6.8011999) to (4.2972741 2.4810201 6.8011999) with tilt (0 0 0) triclinic box = (-4.2972741 -2.4810201 -6.8011999) to (4.2972741 2.4810201 6.8011999) with tilt (0 0 0) triclinic box = (-4.2972741 -2.4810201 -6.8011999) to (4.2972741 2.4810201 6.8011999) with tilt (0 0 0) triclinic box = (-4.2972741 -2.4810201 -6.8011999) to (4.2972741 2.4810201 6.8011999) 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) = 0.30830725 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020131941 estimated relative force accuracy = 6.0626742e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.48928444 -10.319879 99.597284 100.39039 -46023.666 -0.0081886569 -0.1277573 -0.00066149222 -237.98207 98.294877 99.077613 -45421.827 -0.008081576 -0.12608666 -0.00065284207 Loop time of 7.52e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4949 ave 4949 max 4949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35916 ave 35916 max 35916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35916 Ave neighs/atom = 598.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2983480999999992278 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2983480999999992278 4.2983480999999992278 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2983480999999992278 4.2983480999999992278 y final -2.4816401999999997408 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2983480999999992278 4.2983480999999992278 y final -2.4816401999999997408 2.4816401999999997408 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2983480999999992278 4.2983480999999992278 y final -2.4816401999999997408 2.4816401999999997408 z final -6.8028997499999999121 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2983480999999992278 4.2983480999999992278 y final -2.4816401999999997408 2.4816401999999997408 z final -6.8028997499999999121 6.8028997499999999121 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2983480999999992278 4.2983480999999992278 y final -2.4816401999999997408 2.4816401999999997408 z final -6.8028997499999999121 6.8028997499999999121 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2983480999999992278 4.2983480999999992278 y final -2.4816401999999997408 2.4816401999999997408 z final -6.8028997499999999121 6.8028997499999999121 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2983480999999992278 4.2983480999999992278 y final -2.4816401999999997408 2.4816401999999997408 z final -6.8028997499999999121 6.8028997499999999121 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.2983481 -2.4810201 -6.8011999) to (4.2983481 2.4810201 6.8011999) with tilt (0 0 0) triclinic box = (-4.2983481 -2.4816402 -6.8011999) to (4.2983481 2.4816402 6.8011999) with tilt (0 0 0) triclinic box = (-4.2983481 -2.4816402 -6.8028997) to (4.2983481 2.4816402 6.8028997) with tilt (0 0 0) triclinic box = (-4.2983481 -2.4816402 -6.8028997) to (4.2983481 2.4816402 6.8028997) with tilt (0 0 0) triclinic box = (-4.2983481 -2.4816402 -6.8028997) to (4.2983481 2.4816402 6.8028997) with tilt (0 0 0) triclinic box = (-4.2983481 -2.4816402 -6.8028997) to (4.2983481 2.4816402 6.8028997) 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) = 0.30829612 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020140455 estimated relative force accuracy = 6.0652382e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.48582097 -10.319801 -1877.6786 -1876.8277 -47643.504 -0.0078041032 -0.13228689 0.0030068267 -237.98028 -1853.1247 -1852.285 -47020.483 -0.007702051 -0.13055701 0.0029675072 Loop time of 8.32e-07 on 1 procs for 0 steps with 60 atoms 120.2% 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 | | 8.32e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4949 ave 4949 max 4949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35916 ave 35916 max 35916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35916 Ave neighs/atom = 598.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2994221499999998315 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2994221499999998315 4.2994221499999998315 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2994221499999998315 4.2994221499999998315 y final -2.4822603000000000861 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2994221499999998315 4.2994221499999998315 y final -2.4822603000000000861 2.4822603000000000861 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2994221499999998315 4.2994221499999998315 y final -2.4822603000000000861 2.4822603000000000861 z final -6.8045996250000007066 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2994221499999998315 4.2994221499999998315 y final -2.4822603000000000861 2.4822603000000000861 z final -6.8045996250000007066 6.8045996250000007066 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2994221499999998315 4.2994221499999998315 y final -2.4822603000000000861 2.4822603000000000861 z final -6.8045996250000007066 6.8045996250000007066 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2994221499999998315 4.2994221499999998315 y final -2.4822603000000000861 2.4822603000000000861 z final -6.8045996250000007066 6.8045996250000007066 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2994221499999998315 4.2994221499999998315 y final -2.4822603000000000861 2.4822603000000000861 z final -6.8045996250000007066 6.8045996250000007066 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.2994221 -2.4816402 -6.8028997) to (4.2994221 2.4816402 6.8028997) with tilt (0 0 0) triclinic box = (-4.2994221 -2.4822603 -6.8028997) to (4.2994221 2.4822603 6.8028997) with tilt (0 0 0) triclinic box = (-4.2994221 -2.4822603 -6.8045996) to (4.2994221 2.4822603 6.8045996) with tilt (0 0 0) triclinic box = (-4.2994221 -2.4822603 -6.8045996) to (4.2994221 2.4822603 6.8045996) with tilt (0 0 0) triclinic box = (-4.2994221 -2.4822603 -6.8045996) to (4.2994221 2.4822603 6.8045996) with tilt (0 0 0) triclinic box = (-4.2994221 -2.4822603 -6.8045996) to (4.2994221 2.4822603 6.8045996) 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) = 0.30828499 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002014898 estimated relative force accuracy = 6.0678056e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.48237225 -10.319716 -3846.7125 -3845.7931 -49255.591 -0.0067707486 -0.13119027 -0.0024587319 -237.9783 -3796.4101 -3795.5027 -48611.489 -0.0066822093 -0.12947473 -0.0024265797 Loop time of 7.22e-07 on 1 procs for 0 steps with 60 atoms 138.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.22e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4949 ave 4949 max 4949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35916 ave 35916 max 35916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35916 Ave neighs/atom = 598.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.300496199999999547 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.300496199999999547 4.300496199999999547 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.300496199999999547 4.300496199999999547 y final -2.4828803999999995433 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.300496199999999547 4.300496199999999547 y final -2.4828803999999995433 2.4828803999999995433 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.300496199999999547 4.300496199999999547 y final -2.4828803999999995433 2.4828803999999995433 z final -6.8062994999999997248 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.300496199999999547 4.300496199999999547 y final -2.4828803999999995433 2.4828803999999995433 z final -6.8062994999999997248 6.8062994999999997248 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.300496199999999547 4.300496199999999547 y final -2.4828803999999995433 2.4828803999999995433 z final -6.8062994999999997248 6.8062994999999997248 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.300496199999999547 4.300496199999999547 y final -2.4828803999999995433 2.4828803999999995433 z final -6.8062994999999997248 6.8062994999999997248 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.300496199999999547 4.300496199999999547 y final -2.4828803999999995433 2.4828803999999995433 z final -6.8062994999999997248 6.8062994999999997248 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.3004962 -2.4822603 -6.8045996) to (4.3004962 2.4822603 6.8045996) with tilt (0 0 0) triclinic box = (-4.3004962 -2.4828804 -6.8045996) to (4.3004962 2.4828804 6.8045996) with tilt (0 0 0) triclinic box = (-4.3004962 -2.4828804 -6.8062995) to (4.3004962 2.4828804 6.8062995) with tilt (0 0 0) triclinic box = (-4.3004962 -2.4828804 -6.8062995) to (4.3004962 2.4828804 6.8062995) with tilt (0 0 0) triclinic box = (-4.3004962 -2.4828804 -6.8062995) to (4.3004962 2.4828804 6.8062995) with tilt (0 0 0) triclinic box = (-4.3004962 -2.4828804 -6.8062995) to (4.3004962 2.4828804 6.8062995) 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) = 0.30827386 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020157517 estimated relative force accuracy = 6.0703763e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.47894573 -10.319629 -5806.5027 -5805.4732 -50859.868 -0.0073720435 -0.12742341 0.0036647141 -237.97629 -5730.5726 -5729.5566 -50194.787 -0.0072756412 -0.12575713 0.0036167916 Loop time of 7.52e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4949 ave 4949 max 4949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35772 ave 35772 max 35772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35772 Ave neighs/atom = 596.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3015702499999992625 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3015702499999992625 4.3015702499999992625 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3015702499999992625 4.3015702499999992625 y final -2.4835004999999998887 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3015702499999992625 4.3015702499999992625 y final -2.4835004999999998887 2.4835004999999998887 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3015702499999992625 4.3015702499999992625 y final -2.4835004999999998887 2.4835004999999998887 z final -6.8079993749999996311 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3015702499999992625 4.3015702499999992625 y final -2.4835004999999998887 2.4835004999999998887 z final -6.8079993749999996311 6.8079993749999996311 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3015702499999992625 4.3015702499999992625 y final -2.4835004999999998887 2.4835004999999998887 z final -6.8079993749999996311 6.8079993749999996311 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3015702499999992625 4.3015702499999992625 y final -2.4835004999999998887 2.4835004999999998887 z final -6.8079993749999996311 6.8079993749999996311 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3015702499999992625 4.3015702499999992625 y final -2.4835004999999998887 2.4835004999999998887 z final -6.8079993749999996311 6.8079993749999996311 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.3015702 -2.4828804 -6.8062995) to (4.3015702 2.4828804 6.8062995) with tilt (0 0 0) triclinic box = (-4.3015702 -2.4835005 -6.8062995) to (4.3015702 2.4835005 6.8062995) with tilt (0 0 0) triclinic box = (-4.3015702 -2.4835005 -6.8079994) to (4.3015702 2.4835005 6.8079994) with tilt (0 0 0) triclinic box = (-4.3015702 -2.4835005 -6.8079994) to (4.3015702 2.4835005 6.8079994) with tilt (0 0 0) triclinic box = (-4.3015702 -2.4835005 -6.8079994) to (4.3015702 2.4835005 6.8079994) with tilt (0 0 0) triclinic box = (-4.3015702 -2.4835005 -6.8079994) to (4.3015702 2.4835005 6.8079994) 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) = 0.30826273 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020166064 estimated relative force accuracy = 6.0729502e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.47552374 -10.319533 -7756.0555 -7754.9081 -52454.331 -0.010500822 -0.14133715 0.0020101506 -237.97409 -7654.6317 -7653.4993 -51768.399 -0.010363506 -0.13948892 0.0019838644 Loop time of 7.71e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4949 ave 4949 max 4949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35772 ave 35772 max 35772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35772 Ave neighs/atom = 596.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3026442999999998662 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3026442999999998662 4.3026442999999998662 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3026442999999998662 4.3026442999999998662 y final -2.4841206000000002341 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3026442999999998662 4.3026442999999998662 y final -2.4841206000000002341 2.4841206000000002341 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3026442999999998662 4.3026442999999998662 y final -2.4841206000000002341 2.4841206000000002341 z final -6.8096992500000004256 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3026442999999998662 4.3026442999999998662 y final -2.4841206000000002341 2.4841206000000002341 z final -6.8096992500000004256 6.8096992500000004256 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3026442999999998662 4.3026442999999998662 y final -2.4841206000000002341 2.4841206000000002341 z final -6.8096992500000004256 6.8096992500000004256 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3026442999999998662 4.3026442999999998662 y final -2.4841206000000002341 2.4841206000000002341 z final -6.8096992500000004256 6.8096992500000004256 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3026442999999998662 4.3026442999999998662 y final -2.4841206000000002341 2.4841206000000002341 z final -6.8096992500000004256 6.8096992500000004256 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.3026443 -2.4835005 -6.8079994) to (4.3026443 2.4835005 6.8079994) with tilt (0 0 0) triclinic box = (-4.3026443 -2.4841206 -6.8079994) to (4.3026443 2.4841206 6.8079994) with tilt (0 0 0) triclinic box = (-4.3026443 -2.4841206 -6.8096993) to (4.3026443 2.4841206 6.8096993) with tilt (0 0 0) triclinic box = (-4.3026443 -2.4841206 -6.8096993) to (4.3026443 2.4841206 6.8096993) with tilt (0 0 0) triclinic box = (-4.3026443 -2.4841206 -6.8096993) to (4.3026443 2.4841206 6.8096993) with tilt (0 0 0) triclinic box = (-4.3026443 -2.4841206 -6.8096993) to (4.3026443 2.4841206 6.8096993) 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) = 0.30642916 grid = 15 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023146382 estimated relative force accuracy = 6.9704643e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16632 4320 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.769 | 7.769 | 7.769 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.47211377 -10.319418 -9693.9077 -9692.6365 -54036.774 -0.0040652058 -0.12845364 0.0015595062 -237.97144 -9567.143 -9565.8885 -53330.15 -0.0040120462 -0.12677389 0.0015391129 Loop time of 1.593e-06 on 1 procs for 0 steps with 60 atoms 251.1% 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 | | 1.593e-06 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4949 ave 4949 max 4949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35700 ave 35700 max 35700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35700 Ave neighs/atom = 595 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3037183499999995817 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3037183499999995817 4.3037183499999995817 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3037183499999995817 4.3037183499999995817 y final -2.4847406999999996913 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3037183499999995817 4.3037183499999995817 y final -2.4847406999999996913 2.4847406999999996913 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3037183499999995817 4.3037183499999995817 y final -2.4847406999999996913 2.4847406999999996913 z final -6.8113991249999994437 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3037183499999995817 4.3037183499999995817 y final -2.4847406999999996913 2.4847406999999996913 z final -6.8113991249999994437 6.8113991249999994437 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3037183499999995817 4.3037183499999995817 y final -2.4847406999999996913 2.4847406999999996913 z final -6.8113991249999994437 6.8113991249999994437 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3037183499999995817 4.3037183499999995817 y final -2.4847406999999996913 2.4847406999999996913 z final -6.8113991249999994437 6.8113991249999994437 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3037183499999995817 4.3037183499999995817 y final -2.4847406999999996913 2.4847406999999996913 z final -6.8113991249999994437 6.8113991249999994437 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.3037183 -2.4841206 -6.8096993) to (4.3037183 2.4841206 6.8096993) with tilt (0 0 0) triclinic box = (-4.3037183 -2.4847407 -6.8096993) to (4.3037183 2.4847407 6.8096993) with tilt (0 0 0) triclinic box = (-4.3037183 -2.4847407 -6.8113991) to (4.3037183 2.4847407 6.8113991) with tilt (0 0 0) triclinic box = (-4.3037183 -2.4847407 -6.8113991) to (4.3037183 2.4847407 6.8113991) with tilt (0 0 0) triclinic box = (-4.3037183 -2.4847407 -6.8113991) to (4.3037183 2.4847407 6.8113991) with tilt (0 0 0) triclinic box = (-4.3037183 -2.4847407 -6.8113991) to (4.3037183 2.4847407 6.8113991) 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) = 0.30824048 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020183191 estimated relative force accuracy = 6.078108e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.46872409 -10.319304 -11623.215 -11621.927 -55615.726 -0.012661506 -0.13290349 0.0026311094 -237.96879 -11471.221 -11469.95 -54888.454 -0.012495935 -0.13116554 0.0025967031 Loop time of 1.884e-06 on 1 procs for 0 steps with 60 atoms 265.4% 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 | | 1.884e-06 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4949 ave 4949 max 4949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35700 ave 35700 max 35700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35700 Ave neighs/atom = 595 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3047924000000001854 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3047924000000001854 4.3047924000000001854 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3047924000000001854 4.3047924000000001854 y final -2.4853608000000000366 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3047924000000001854 4.3047924000000001854 y final -2.4853608000000000366 2.4853608000000000366 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3047924000000001854 4.3047924000000001854 y final -2.4853608000000000366 2.4853608000000000366 z final -6.8130990000000002382 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3047924000000001854 4.3047924000000001854 y final -2.4853608000000000366 2.4853608000000000366 z final -6.8130990000000002382 6.8130990000000002382 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3047924000000001854 4.3047924000000001854 y final -2.4853608000000000366 2.4853608000000000366 z final -6.8130990000000002382 6.8130990000000002382 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3047924000000001854 4.3047924000000001854 y final -2.4853608000000000366 2.4853608000000000366 z final -6.8130990000000002382 6.8130990000000002382 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3047924000000001854 4.3047924000000001854 y final -2.4853608000000000366 2.4853608000000000366 z final -6.8130990000000002382 6.8130990000000002382 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.3047924 -2.4847407 -6.8113991) to (4.3047924 2.4847407 6.8113991) with tilt (0 0 0) triclinic box = (-4.3047924 -2.4853608 -6.8113991) to (4.3047924 2.4853608 6.8113991) with tilt (0 0 0) triclinic box = (-4.3047924 -2.4853608 -6.813099) to (4.3047924 2.4853608 6.813099) with tilt (0 0 0) triclinic box = (-4.3047924 -2.4853608 -6.813099) to (4.3047924 2.4853608 6.813099) with tilt (0 0 0) triclinic box = (-4.3047924 -2.4853608 -6.813099) to (4.3047924 2.4853608 6.813099) with tilt (0 0 0) triclinic box = (-4.3047924 -2.4853608 -6.813099) to (4.3047924 2.4853608 6.813099) 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) = 0.30822935 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020191771 estimated relative force accuracy = 6.0806918e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.46534923 -10.319181 -13540.843 -13539.395 -57185.696 -0.0063534009 -0.1279099 0.0009219384 -237.96596 -13363.773 -13362.343 -56437.894 -0.0062703192 -0.12623725 0.00090988246 Loop time of 1.242e-06 on 1 procs for 0 steps with 60 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 | | 1.242e-06 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4949 ave 4949 max 4949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35700 ave 35700 max 35700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35700 Ave neighs/atom = 595 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3058664499999999009 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3058664499999999009 4.3058664499999999009 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3058664499999999009 4.3058664499999999009 y final -2.4859808999999999379 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3058664499999999009 4.3058664499999999009 y final -2.4859808999999999379 2.4859808999999999379 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3058664499999999009 4.3058664499999999009 y final -2.4859808999999999379 2.4859808999999999379 z final -6.8147988750000010327 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3058664499999999009 4.3058664499999999009 y final -2.4859808999999999379 2.4859808999999999379 z final -6.8147988750000010327 6.8147988750000010327 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3058664499999999009 4.3058664499999999009 y final -2.4859808999999999379 2.4859808999999999379 z final -6.8147988750000010327 6.8147988750000010327 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3058664499999999009 4.3058664499999999009 y final -2.4859808999999999379 2.4859808999999999379 z final -6.8147988750000010327 6.8147988750000010327 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3058664499999999009 4.3058664499999999009 y final -2.4859808999999999379 2.4859808999999999379 z final -6.8147988750000010327 6.8147988750000010327 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.3058664 -2.4853608 -6.813099) to (4.3058664 2.4853608 6.813099) with tilt (0 0 0) triclinic box = (-4.3058664 -2.4859809 -6.813099) to (4.3058664 2.4859809 6.813099) with tilt (0 0 0) triclinic box = (-4.3058664 -2.4859809 -6.8147989) to (4.3058664 2.4859809 6.8147989) with tilt (0 0 0) triclinic box = (-4.3058664 -2.4859809 -6.8147989) to (4.3058664 2.4859809 6.8147989) with tilt (0 0 0) triclinic box = (-4.3058664 -2.4859809 -6.8147989) to (4.3058664 2.4859809 6.8147989) with tilt (0 0 0) triclinic box = (-4.3058664 -2.4859809 -6.8147989) to (4.3058664 2.4859809 6.8147989) 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) = 0.30821822 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020200361 estimated relative force accuracy = 6.0832788e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.46197268 -10.31905 -15450.347 -15448.837 -58746.71 -0.010951585 -0.14051029 0.00064135925 -237.96295 -15248.307 -15246.816 -57978.495 -0.010808374 -0.13867288 0.00063297236 Loop time of 7.72e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4949 ave 4949 max 4949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35700 ave 35700 max 35700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35700 Ave neighs/atom = 595 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3069404999999996164 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3069404999999996164 4.3069404999999996164 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3069404999999996164 4.3069404999999996164 y final -2.4866009999999998392 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3069404999999996164 4.3069404999999996164 y final -2.4866009999999998392 2.4866009999999998392 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3069404999999996164 4.3069404999999996164 y final -2.4866009999999998392 2.4866009999999998392 z final -6.8164987500000000509 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3069404999999996164 4.3069404999999996164 y final -2.4866009999999998392 2.4866009999999998392 z final -6.8164987500000000509 6.8164987500000000509 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3069404999999996164 4.3069404999999996164 y final -2.4866009999999998392 2.4866009999999998392 z final -6.8164987500000000509 6.8164987500000000509 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3069404999999996164 4.3069404999999996164 y final -2.4866009999999998392 2.4866009999999998392 z final -6.8164987500000000509 6.8164987500000000509 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3069404999999996164 4.3069404999999996164 y final -2.4866009999999998392 2.4866009999999998392 z final -6.8164987500000000509 6.8164987500000000509 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.3069405 -2.4859809 -6.8147989) to (4.3069405 2.4859809 6.8147989) with tilt (0 0 0) triclinic box = (-4.3069405 -2.486601 -6.8147989) to (4.3069405 2.486601 6.8147989) with tilt (0 0 0) triclinic box = (-4.3069405 -2.486601 -6.8164988) to (4.3069405 2.486601 6.8164988) with tilt (0 0 0) triclinic box = (-4.3069405 -2.486601 -6.8164988) to (4.3069405 2.486601 6.8164988) with tilt (0 0 0) triclinic box = (-4.3069405 -2.486601 -6.8164988) to (4.3069405 2.486601 6.8164988) with tilt (0 0 0) triclinic box = (-4.3069405 -2.486601 -6.8164988) to (4.3069405 2.486601 6.8164988) 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) = 0.30820709 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020208963 estimated relative force accuracy = 6.0858692e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.45861358 -10.318902 -17348.654 -17347.029 -60299.46 -0.0046470993 -0.14612095 0.0030873744 -237.95955 -17121.79 -17120.187 -59510.94 -0.0045863305 -0.14421017 0.0030470016 Loop time of 1.002e-06 on 1 procs for 0 steps with 60 atoms 299.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.002e-06 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4949 ave 4949 max 4949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35700 ave 35700 max 35700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35700 Ave neighs/atom = 595 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3080145500000002201 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3080145500000002201 4.3080145500000002201 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3080145500000002201 4.3080145500000002201 y final -2.4872211000000001846 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3080145500000002201 4.3080145500000002201 y final -2.4872211000000001846 2.4872211000000001846 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3080145500000002201 4.3080145500000002201 y final -2.4872211000000001846 2.4872211000000001846 z final -6.8181986249999999572 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3080145500000002201 4.3080145500000002201 y final -2.4872211000000001846 2.4872211000000001846 z final -6.8181986249999999572 6.8181986249999999572 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3080145500000002201 4.3080145500000002201 y final -2.4872211000000001846 2.4872211000000001846 z final -6.8181986249999999572 6.8181986249999999572 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3080145500000002201 4.3080145500000002201 y final -2.4872211000000001846 2.4872211000000001846 z final -6.8181986249999999572 6.8181986249999999572 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3080145500000002201 4.3080145500000002201 y final -2.4872211000000001846 2.4872211000000001846 z final -6.8181986249999999572 6.8181986249999999572 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.3080146 -2.486601 -6.8164988) to (4.3080146 2.486601 6.8164988) with tilt (0 0 0) triclinic box = (-4.3080146 -2.4872211 -6.8164988) to (4.3080146 2.4872211 6.8164988) with tilt (0 0 0) triclinic box = (-4.3080146 -2.4872211 -6.8181986) to (4.3080146 2.4872211 6.8181986) with tilt (0 0 0) triclinic box = (-4.3080146 -2.4872211 -6.8181986) to (4.3080146 2.4872211 6.8181986) with tilt (0 0 0) triclinic box = (-4.3080146 -2.4872211 -6.8181986) to (4.3080146 2.4872211 6.8181986) with tilt (0 0 0) triclinic box = (-4.3080146 -2.4872211 -6.8181986) to (4.3080146 2.4872211 6.8181986) 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) = 0.30819597 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020217576 estimated relative force accuracy = 6.0884629e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.45527314 -10.318761 -19238.923 -19237.24 -61845.253 -0.0048757308 -0.13966666 0.00088869048 -237.95628 -18987.341 -18985.68 -61036.519 -0.0048119721 -0.13784028 0.00087706931 Loop time of 7.52e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4949 ave 4949 max 4949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35700 ave 35700 max 35700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35700 Ave neighs/atom = 595 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3090885999999990474 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3090885999999990474 4.3090885999999990474 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3090885999999990474 4.3090885999999990474 y final -2.4878411999999996418 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3090885999999990474 4.3090885999999990474 y final -2.4878411999999996418 2.4878411999999996418 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3090885999999990474 4.3090885999999990474 y final -2.4878411999999996418 2.4878411999999996418 z final -6.8198984999999989753 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3090885999999990474 4.3090885999999990474 y final -2.4878411999999996418 2.4878411999999996418 z final -6.8198984999999989753 6.8198984999999989753 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3090885999999990474 4.3090885999999990474 y final -2.4878411999999996418 2.4878411999999996418 z final -6.8198984999999989753 6.8198984999999989753 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3090885999999990474 4.3090885999999990474 y final -2.4878411999999996418 2.4878411999999996418 z final -6.8198984999999989753 6.8198984999999989753 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3090885999999990474 4.3090885999999990474 y final -2.4878411999999996418 2.4878411999999996418 z final -6.8198984999999989753 6.8198984999999989753 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.3090886 -2.4872211 -6.8181986) to (4.3090886 2.4872211 6.8181986) with tilt (0 0 0) triclinic box = (-4.3090886 -2.4878412 -6.8181986) to (4.3090886 2.4878412 6.8181986) with tilt (0 0 0) triclinic box = (-4.3090886 -2.4878412 -6.8198985) to (4.3090886 2.4878412 6.8198985) with tilt (0 0 0) triclinic box = (-4.3090886 -2.4878412 -6.8198985) to (4.3090886 2.4878412 6.8198985) with tilt (0 0 0) triclinic box = (-4.3090886 -2.4878412 -6.8198985) to (4.3090886 2.4878412 6.8198985) with tilt (0 0 0) triclinic box = (-4.3090886 -2.4878412 -6.8198985) to (4.3090886 2.4878412 6.8198985) 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) = 0.30818484 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020226199 estimated relative force accuracy = 6.0910598e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.4519353 -10.3186 -21116.71 -21114.931 -63377.295 -0.0057976485 -0.14417126 0.0055371745 -237.95257 -20840.572 -20838.817 -62548.527 -0.0057218342 -0.14228597 0.0054647664 Loop time of 7.41e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4949 ave 4949 max 4949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35628 ave 35628 max 35628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35628 Ave neighs/atom = 593.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3101626499999996511 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3101626499999996511 4.3101626499999996511 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3101626499999996511 4.3101626499999996511 y final -2.4884612999999999872 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3101626499999996511 4.3101626499999996511 y final -2.4884612999999999872 2.4884612999999999872 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3101626499999996511 4.3101626499999996511 y final -2.4884612999999999872 2.4884612999999999872 z final -6.8215983749999997698 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3101626499999996511 4.3101626499999996511 y final -2.4884612999999999872 2.4884612999999999872 z final -6.8215983749999997698 6.8215983749999997698 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3101626499999996511 4.3101626499999996511 y final -2.4884612999999999872 2.4884612999999999872 z final -6.8215983749999997698 6.8215983749999997698 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3101626499999996511 4.3101626499999996511 y final -2.4884612999999999872 2.4884612999999999872 z final -6.8215983749999997698 6.8215983749999997698 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3101626499999996511 4.3101626499999996511 y final -2.4884612999999999872 2.4884612999999999872 z final -6.8215983749999997698 6.8215983749999997698 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.3101626 -2.4878412 -6.8198985) to (4.3101626 2.4878412 6.8198985) with tilt (0 0 0) triclinic box = (-4.3101626 -2.4884613 -6.8198985) to (4.3101626 2.4884613 6.8198985) with tilt (0 0 0) triclinic box = (-4.3101626 -2.4884613 -6.8215984) to (4.3101626 2.4884613 6.8215984) with tilt (0 0 0) triclinic box = (-4.3101626 -2.4884613 -6.8215984) to (4.3101626 2.4884613 6.8215984) with tilt (0 0 0) triclinic box = (-4.3101626 -2.4884613 -6.8215984) to (4.3101626 2.4884613 6.8215984) with tilt (0 0 0) triclinic box = (-4.3101626 -2.4884613 -6.8215984) to (4.3101626 2.4884613 6.8215984) 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) = 0.30817371 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020234833 estimated relative force accuracy = 6.09366e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.44861369 -10.318433 -22986.023 -22984.144 -64905.467 -0.012819144 -0.14707455 0.0079162037 -237.94872 -22685.441 -22683.586 -64056.716 -0.012651511 -0.14515129 0.0078126856 Loop time of 9.52e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4949 ave 4949 max 4949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35628 ave 35628 max 35628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35628 Ave neighs/atom = 593.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3112367000000002548 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3112367000000002548 4.3112367000000002548 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3112367000000002548 4.3112367000000002548 y final -2.4890813999999998885 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3112367000000002548 4.3112367000000002548 y final -2.4890813999999998885 2.4890813999999998885 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3112367000000002548 4.3112367000000002548 y final -2.4890813999999998885 2.4890813999999998885 z final -6.8232982500000005643 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3112367000000002548 4.3112367000000002548 y final -2.4890813999999998885 2.4890813999999998885 z final -6.8232982500000005643 6.8232982500000005643 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3112367000000002548 4.3112367000000002548 y final -2.4890813999999998885 2.4890813999999998885 z final -6.8232982500000005643 6.8232982500000005643 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3112367000000002548 4.3112367000000002548 y final -2.4890813999999998885 2.4890813999999998885 z final -6.8232982500000005643 6.8232982500000005643 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3112367000000002548 4.3112367000000002548 y final -2.4890813999999998885 2.4890813999999998885 z final -6.8232982500000005643 6.8232982500000005643 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.3112367 -2.4884613 -6.8215984) to (4.3112367 2.4884613 6.8215984) with tilt (0 0 0) triclinic box = (-4.3112367 -2.4890814 -6.8215984) to (4.3112367 2.4890814 6.8215984) with tilt (0 0 0) triclinic box = (-4.3112367 -2.4890814 -6.8232983) to (4.3112367 2.4890814 6.8232983) with tilt (0 0 0) triclinic box = (-4.3112367 -2.4890814 -6.8232983) to (4.3112367 2.4890814 6.8232983) with tilt (0 0 0) triclinic box = (-4.3112367 -2.4890814 -6.8232983) to (4.3112367 2.4890814 6.8232983) with tilt (0 0 0) triclinic box = (-4.3112367 -2.4890814 -6.8232983) to (4.3112367 2.4890814 6.8232983) 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) = 0.30816259 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020243479 estimated relative force accuracy = 6.0962635e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.44530253 -10.318246 -24844.197 -24842.248 -66419.989 -0.011455459 -0.15012085 -0.0025496268 -237.94442 -24519.316 -24517.392 -65551.432 -0.011305659 -0.14815776 -0.002516286 Loop time of 9.91e-07 on 1 procs for 0 steps with 60 atoms 100.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.91e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4949 ave 4949 max 4949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35628 ave 35628 max 35628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35628 Ave neighs/atom = 593.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3123107499999990821 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3123107499999990821 4.3123107499999990821 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3123107499999990821 4.3123107499999990821 y final -2.4897014999999997897 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3123107499999990821 4.3123107499999990821 y final -2.4897014999999997897 2.4897014999999997897 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3123107499999990821 4.3123107499999990821 y final -2.4897014999999997897 2.4897014999999997897 z final -6.8249981249999995825 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3123107499999990821 4.3123107499999990821 y final -2.4897014999999997897 2.4897014999999997897 z final -6.8249981249999995825 6.8249981249999995825 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3123107499999990821 4.3123107499999990821 y final -2.4897014999999997897 2.4897014999999997897 z final -6.8249981249999995825 6.8249981249999995825 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3123107499999990821 4.3123107499999990821 y final -2.4897014999999997897 2.4897014999999997897 z final -6.8249981249999995825 6.8249981249999995825 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3123107499999990821 4.3123107499999990821 y final -2.4897014999999997897 2.4897014999999997897 z final -6.8249981249999995825 6.8249981249999995825 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.3123107 -2.4890814 -6.8232983) to (4.3123107 2.4890814 6.8232983) with tilt (0 0 0) triclinic box = (-4.3123107 -2.4897015 -6.8232983) to (4.3123107 2.4897015 6.8232983) with tilt (0 0 0) triclinic box = (-4.3123107 -2.4897015 -6.8249981) to (4.3123107 2.4897015 6.8249981) with tilt (0 0 0) triclinic box = (-4.3123107 -2.4897015 -6.8249981) to (4.3123107 2.4897015 6.8249981) with tilt (0 0 0) triclinic box = (-4.3123107 -2.4897015 -6.8249981) to (4.3123107 2.4897015 6.8249981) with tilt (0 0 0) triclinic box = (-4.3123107 -2.4897015 -6.8249981) to (4.3123107 2.4897015 6.8249981) 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) = 0.30815146 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020252135 estimated relative force accuracy = 6.0988702e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.44201537 -10.31807 -26695.287 -26693.247 -67932.852 -0.0067269494 -0.15248103 0.0035872071 -237.94035 -26346.2 -26344.186 -67044.512 -0.0066389829 -0.15048708 0.0035402981 Loop time of 7.12e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4949 ave 4949 max 4949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35593 ave 35593 max 35593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35593 Ave neighs/atom = 593.21667 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3133847999999996858 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3133847999999996858 4.3133847999999996858 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3133847999999996858 4.3133847999999996858 y final -2.4903216000000001351 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3133847999999996858 4.3133847999999996858 y final -2.4903216000000001351 2.4903216000000001351 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3133847999999996858 4.3133847999999996858 y final -2.4903216000000001351 2.4903216000000001351 z final -6.826698000000000377 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3133847999999996858 4.3133847999999996858 y final -2.4903216000000001351 2.4903216000000001351 z final -6.826698000000000377 6.826698000000000377 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3133847999999996858 4.3133847999999996858 y final -2.4903216000000001351 2.4903216000000001351 z final -6.826698000000000377 6.826698000000000377 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3133847999999996858 4.3133847999999996858 y final -2.4903216000000001351 2.4903216000000001351 z final -6.826698000000000377 6.826698000000000377 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3133847999999996858 4.3133847999999996858 y final -2.4903216000000001351 2.4903216000000001351 z final -6.826698000000000377 6.826698000000000377 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.3133848 -2.4897015 -6.8249981) to (4.3133848 2.4897015 6.8249981) with tilt (0 0 0) triclinic box = (-4.3133848 -2.4903216 -6.8249981) to (4.3133848 2.4903216 6.8249981) with tilt (0 0 0) triclinic box = (-4.3133848 -2.4903216 -6.826698) to (4.3133848 2.4903216 6.826698) with tilt (0 0 0) triclinic box = (-4.3133848 -2.4903216 -6.826698) to (4.3133848 2.4903216 6.826698) with tilt (0 0 0) triclinic box = (-4.3133848 -2.4903216 -6.826698) to (4.3133848 2.4903216 6.826698) with tilt (0 0 0) triclinic box = (-4.3133848 -2.4903216 -6.826698) to (4.3133848 2.4903216 6.826698) 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) = 0.30814033 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020260802 estimated relative force accuracy = 6.1014803e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.43873763 -10.317884 -28536.637 -28534.512 -69436.982 -0.0037307787 -0.13785682 0.0020552561 -237.93605 -28163.471 -28161.374 -68528.973 -0.0036819923 -0.13605411 0.0020283801 Loop time of 7.02e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4949 ave 4949 max 4949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35556 ave 35556 max 35556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35556 Ave neighs/atom = 592.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3144588500000002895 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3144588500000002895 4.3144588500000002895 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3144588500000002895 4.3144588500000002895 y final -2.4909417000000000364 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3144588500000002895 4.3144588500000002895 y final -2.4909417000000000364 2.4909417000000000364 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3144588500000002895 4.3144588500000002895 y final -2.4909417000000000364 2.4909417000000000364 z final -6.8283978750000002833 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3144588500000002895 4.3144588500000002895 y final -2.4909417000000000364 2.4909417000000000364 z final -6.8283978750000002833 6.8283978750000002833 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3144588500000002895 4.3144588500000002895 y final -2.4909417000000000364 2.4909417000000000364 z final -6.8283978750000002833 6.8283978750000002833 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3144588500000002895 4.3144588500000002895 y final -2.4909417000000000364 2.4909417000000000364 z final -6.8283978750000002833 6.8283978750000002833 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3144588500000002895 4.3144588500000002895 y final -2.4909417000000000364 2.4909417000000000364 z final -6.8283978750000002833 6.8283978750000002833 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.3144589 -2.4903216 -6.826698) to (4.3144589 2.4903216 6.826698) with tilt (0 0 0) triclinic box = (-4.3144589 -2.4909417 -6.826698) to (4.3144589 2.4909417 6.826698) with tilt (0 0 0) triclinic box = (-4.3144589 -2.4909417 -6.8283979) to (4.3144589 2.4909417 6.8283979) with tilt (0 0 0) triclinic box = (-4.3144589 -2.4909417 -6.8283979) to (4.3144589 2.4909417 6.8283979) with tilt (0 0 0) triclinic box = (-4.3144589 -2.4909417 -6.8283979) to (4.3144589 2.4909417 6.8283979) with tilt (0 0 0) triclinic box = (-4.3144589 -2.4909417 -6.8283979) to (4.3144589 2.4909417 6.8283979) 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) = 0.30812921 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002026948 estimated relative force accuracy = 6.1040936e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.43546029 -10.317684 -30367.659 -30365.43 -70932.904 -0.0063497307 -0.15426236 0.00019390959 -237.93144 -29970.55 -29968.349 -70005.333 -0.0062666969 -0.15224512 0.00019137389 Loop time of 7.61e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4949 ave 4949 max 4949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35556 ave 35556 max 35556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35556 Ave neighs/atom = 592.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.315532900000000005 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.315532900000000005 4.315532900000000005 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.315532900000000005 4.315532900000000005 y final -2.4915617999999999377 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.315532900000000005 4.315532900000000005 y final -2.4915617999999999377 2.4915617999999999377 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.315532900000000005 4.315532900000000005 y final -2.4915617999999999377 2.4915617999999999377 z final -6.8300977500000001896 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.315532900000000005 4.315532900000000005 y final -2.4915617999999999377 2.4915617999999999377 z final -6.8300977500000001896 6.8300977500000001896 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.315532900000000005 4.315532900000000005 y final -2.4915617999999999377 2.4915617999999999377 z final -6.8300977500000001896 6.8300977500000001896 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.315532900000000005 4.315532900000000005 y final -2.4915617999999999377 2.4915617999999999377 z final -6.8300977500000001896 6.8300977500000001896 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.315532900000000005 4.315532900000000005 y final -2.4915617999999999377 2.4915617999999999377 z final -6.8300977500000001896 6.8300977500000001896 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.3155329 -2.4909417 -6.8283979) to (4.3155329 2.4909417 6.8283979) with tilt (0 0 0) triclinic box = (-4.3155329 -2.4915618 -6.8283979) to (4.3155329 2.4915618 6.8283979) with tilt (0 0 0) triclinic box = (-4.3155329 -2.4915618 -6.8300978) to (4.3155329 2.4915618 6.8300978) with tilt (0 0 0) triclinic box = (-4.3155329 -2.4915618 -6.8300978) to (4.3155329 2.4915618 6.8300978) with tilt (0 0 0) triclinic box = (-4.3155329 -2.4915618 -6.8300978) to (4.3155329 2.4915618 6.8300978) with tilt (0 0 0) triclinic box = (-4.3155329 -2.4915618 -6.8300978) to (4.3155329 2.4915618 6.8300978) 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) = 0.30811808 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020278168 estimated relative force accuracy = 6.1067102e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.43220339 -10.317479 -32189.528 -32187.152 -72420.804 -0.011998244 -0.15947563 0.0036753988 -237.92671 -31768.595 -31766.249 -71473.777 -0.011841347 -0.15739021 0.0036273366 Loop time of 9.42e-07 on 1 procs for 0 steps with 60 atoms 318.5% 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 | | 9.42e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4949 ave 4949 max 4949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35556 ave 35556 max 35556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35556 Ave neighs/atom = 592.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3166069499999997205 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3166069499999997205 4.3166069499999997205 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3166069499999997205 4.3166069499999997205 y final -2.492181899999999839 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3166069499999997205 4.3166069499999997205 y final -2.492181899999999839 2.492181899999999839 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3166069499999997205 4.3166069499999997205 y final -2.492181899999999839 2.492181899999999839 z final -6.831797625000000096 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3166069499999997205 4.3166069499999997205 y final -2.492181899999999839 2.492181899999999839 z final -6.831797625000000096 6.831797625000000096 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3166069499999997205 4.3166069499999997205 y final -2.492181899999999839 2.492181899999999839 z final -6.831797625000000096 6.831797625000000096 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3166069499999997205 4.3166069499999997205 y final -2.492181899999999839 2.492181899999999839 z final -6.831797625000000096 6.831797625000000096 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3166069499999997205 4.3166069499999997205 y final -2.492181899999999839 2.492181899999999839 z final -6.831797625000000096 6.831797625000000096 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.3166069 -2.4915618 -6.8300978) to (4.3166069 2.4915618 6.8300978) with tilt (0 0 0) triclinic box = (-4.3166069 -2.4921819 -6.8300978) to (4.3166069 2.4921819 6.8300978) with tilt (0 0 0) triclinic box = (-4.3166069 -2.4921819 -6.8317976) to (4.3166069 2.4921819 6.8317976) with tilt (0 0 0) triclinic box = (-4.3166069 -2.4921819 -6.8317976) to (4.3166069 2.4921819 6.8317976) with tilt (0 0 0) triclinic box = (-4.3166069 -2.4921819 -6.8317976) to (4.3166069 2.4921819 6.8317976) with tilt (0 0 0) triclinic box = (-4.3166069 -2.4921819 -6.8317976) to (4.3166069 2.4921819 6.8317976) 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) = 0.30810696 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020286868 estimated relative force accuracy = 6.1093301e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.42896543 -10.317272 -34003.044 -34000.659 -73901.783 -0.0077000495 -0.14707036 0.0017941817 -237.92195 -33558.395 -33556.042 -72935.389 -0.007599358 -0.14514716 0.0017707196 Loop time of 7.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4949 ave 4949 max 4949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35556 ave 35556 max 35556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35556 Ave neighs/atom = 592.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3176809999999994361 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3176809999999994361 4.3176809999999994361 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3176809999999994361 4.3176809999999994361 y final -2.4928019999999997403 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3176809999999994361 4.3176809999999994361 y final -2.4928019999999997403 2.4928019999999997403 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3176809999999994361 4.3176809999999994361 y final -2.4928019999999997403 2.4928019999999997403 z final -6.8334974999999991141 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3176809999999994361 4.3176809999999994361 y final -2.4928019999999997403 2.4928019999999997403 z final -6.8334974999999991141 6.8334974999999991141 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3176809999999994361 4.3176809999999994361 y final -2.4928019999999997403 2.4928019999999997403 z final -6.8334974999999991141 6.8334974999999991141 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3176809999999994361 4.3176809999999994361 y final -2.4928019999999997403 2.4928019999999997403 z final -6.8334974999999991141 6.8334974999999991141 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3176809999999994361 4.3176809999999994361 y final -2.4928019999999997403 2.4928019999999997403 z final -6.8334974999999991141 6.8334974999999991141 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.317681 -2.4921819 -6.8317976) to (4.317681 2.4921819 6.8317976) with tilt (0 0 0) triclinic box = (-4.317681 -2.492802 -6.8317976) to (4.317681 2.492802 6.8317976) with tilt (0 0 0) triclinic box = (-4.317681 -2.492802 -6.8334975) to (4.317681 2.492802 6.8334975) with tilt (0 0 0) triclinic box = (-4.317681 -2.492802 -6.8334975) to (4.317681 2.492802 6.8334975) with tilt (0 0 0) triclinic box = (-4.317681 -2.492802 -6.8334975) to (4.317681 2.492802 6.8334975) with tilt (0 0 0) triclinic box = (-4.317681 -2.492802 -6.8334975) to (4.317681 2.492802 6.8334975) 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) = 0.30809583 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020295579 estimated relative force accuracy = 6.1119532e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.42573189 -10.317049 -35805.531 -35803.028 -75373.608 -0.0080981906 -0.16158279 0.0071166106 -237.91681 -35337.312 -35334.841 -74387.967 -0.0079922927 -0.15946981 0.0070235486 Loop time of 7.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4949 ave 4949 max 4949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35484 ave 35484 max 35484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35484 Ave neighs/atom = 591.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(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 47.681183805474859128 found at scale 0.99824999999999997069 at step number -7 change_box all x final $(v_argminscale*v_xlo_orig) $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -4.2886816500000000119 $(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 -4.2886816500000000119 4.2886816500000000119 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 -4.2886816500000000119 4.2886816500000000119 y final -2.476059299999999741 $(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 -4.2886816500000000119 4.2886816500000000119 y final -2.476059299999999741 2.476059299999999741 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 -4.2886816500000000119 4.2886816500000000119 y final -2.476059299999999741 2.476059299999999741 z final -6.787600874999999867 $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -4.2886816500000000119 4.2886816500000000119 y final -2.476059299999999741 2.476059299999999741 z final -6.787600874999999867 6.787600874999999867 xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -4.2886816500000000119 4.2886816500000000119 y final -2.476059299999999741 2.476059299999999741 z final -6.787600874999999867 6.787600874999999867 xy final 0 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -4.2886816500000000119 4.2886816500000000119 y final -2.476059299999999741 2.476059299999999741 z final -6.787600874999999867 6.787600874999999867 xy final 0 xz final 0 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -4.2886816500000000119 4.2886816500000000119 y final -2.476059299999999741 2.476059299999999741 z final -6.787600874999999867 6.787600874999999867 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.2886817 -2.492802 -6.8334975) to (4.2886817 2.492802 6.8334975) with tilt (0 0 0) triclinic box = (-4.2886817 -2.4760593 -6.8334975) to (4.2886817 2.4760593 6.8334975) with tilt (0 0 0) triclinic box = (-4.2886817 -2.4760593 -6.7876009) to (4.2886817 2.4760593 6.7876009) with tilt (0 0 0) triclinic box = (-4.2886817 -2.4760593 -6.7876009) to (4.2886817 2.4760593 6.7876009) with tilt (0 0 0) triclinic box = (-4.2886817 -2.4760593 -6.7876009) to (4.2886817 2.4760593 6.7876009) with tilt (0 0 0) triclinic box = (-4.2886817 -2.4760593 -6.7876009) to (4.2886817 2.4760593 6.7876009) 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) = 0.3083963 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020064219 estimated relative force accuracy = 6.0422801e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 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) Per MPI rank memory allocation (min/avg/max) = 8.954 | 8.954 | 8.954 Mbytes Step v_fmax_eVperA v_E_eV v_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 -10.320177 16302.635 16302.585 -32750.159 -0.0083985085 -0.11285272 0.0081116316 -237.98894 16089.45 16089.4 -32321.894 -0.0082886834 -0.11137698 0.008005558 113 0 -10.321906 1646.4963 1646.4266 -4029.7639 0.0033752252 0.020149604 -0.00047146316 -238.02881 1624.9655 1624.8967 -3977.0678 0.0033310883 0.019886113 -0.00046529796 Loop time of 0.392327 on 1 procs for 113 steps with 60 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 = -237.988941028873 -238.028805318699 -238.028805318699 Force two-norm initial, final = 332.40631 38.841076 Force max component initial, final = 271.80899 33.762402 Final line search alpha, max atom move = 3.6155695e-10 1.2207031e-08 Iterations, force evaluations = 113 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12475 | 0.12475 | 0.12475 | 0.0 | 31.80 Bond | 4.0152e-05 | 4.0152e-05 | 4.0152e-05 | 0.0 | 0.01 Kspace | 0.09087 | 0.09087 | 0.09087 | 0.0 | 23.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028828 | 0.0028828 | 0.0028828 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.9256e-05 | 7.9256e-05 | 7.9256e-05 | 0.0 | 0.02 Other | | 0.1737 | | | 44.28 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4949 ave 4949 max 4949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36132 ave 36132 max 36132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36132 Ave neighs/atom = 602.2 Ave special neighs/atom = 0 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) = 0.30837732 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020110083 estimated relative force accuracy = 6.0560917e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 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) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 113 0.37700883 -10.321906 1646.4987 1646.4287 -4029.7622 0.0033813273 0.020211474 -0.00047024966 -238.02881 1624.9679 1624.8988 -3977.066 0.0033371105 0.019947174 -0.00046410033 212 0.0021153229 -10.323474 -8419.5282 -8408.6628 4572.6637 -0.00028414946 -0.28621793 -0.004972522 -238.06497 -8309.4283 -8298.7049 4512.8682 -0.00028043371 -0.28247513 -0.0049074977 Loop time of 0.158429 on 1 procs for 99 steps with 60 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 = -238.028805289723 -238.064974277136 -238.064974739816 Force two-norm initial, final = 44.901235 0.22483021 Force max component initial, final = 8.6940302 0.048780505 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 99 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091088 | 0.091088 | 0.091088 | 0.0 | 57.49 Bond | 2.3569e-05 | 2.3569e-05 | 2.3569e-05 | 0.0 | 0.01 Kspace | 0.064718 | 0.064718 | 0.064718 | 0.0 | 40.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021369 | 0.0021369 | 0.0021369 | 0.0 | 1.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004633 | | | 0.29 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36132 ave 36132 max 36132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36132 Ave neighs/atom = 602.2 Ave special neighs/atom = 0 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 -4.3089894106075661284 variable xhi_orig string $(xhi) variable xhi_orig string 4.3089894106075661284 variable ylo_orig string $(ylo) variable ylo_orig string -2.4877844439435095047 variable yhi_orig string $(yhi) variable yhi_orig string 2.4877844439435095047 variable zlo_orig string $(zlo) variable zlo_orig string -6.7127662496498041733 variable zhi_orig string $(zhi) variable zhi_orig string 6.7127662496498041733 variable xy_orig string $(xy) variable xy_orig string -2.0289318180422930575e-08 variable xz_orig string $(xz) variable xz_orig string -3.4226031714562463798e-07 variable yz_orig string $(yz) variable yz_orig string 4.773883789640697339e-09 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 -4.287444463554527907 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.287444463554527907 4.287444463554527907 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.287444463554527907 4.287444463554527907 y final -2.4753455217237920749 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.287444463554527907 4.287444463554527907 y final -2.4753455217237920749 2.4753455217237920749 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.287444463554527907 4.287444463554527907 y final -2.4753455217237920749 2.4753455217237920749 z final -6.6792024184015552635 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.287444463554527907 4.287444463554527907 y final -2.4753455217237920749 2.4753455217237920749 z final -6.6792024184015552635 6.6792024184015552635 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.287444463554527907 4.287444463554527907 y final -2.4753455217237920749 2.4753455217237920749 z final -6.6792024184015552635 6.6792024184015552635 xy final -2.0187871589520816699e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.287444463554527907 4.287444463554527907 y final -2.4753455217237920749 2.4753455217237920749 z final -6.6792024184015552635 6.6792024184015552635 xy final -2.0187871589520816699e-08 xz final -3.4054901555989649653e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.287444463554527907 4.287444463554527907 y final -2.4753455217237920749 2.4753455217237920749 z final -6.6792024184015552635 6.6792024184015552635 xy final -2.0187871589520816699e-08 xz final -3.4054901555989649653e-07 yz final 4.7500143706924937365e-09 remap Changing box ... triclinic box = (-4.2874445 -2.4877844 -6.7127662) to (4.2874445 2.4877844 6.7127662) with tilt (-2.0289318e-08 -3.4226032e-07 4.7738838e-09) triclinic box = (-4.2874445 -2.4753455 -6.7127662) to (4.2874445 2.4753455 6.7127662) with tilt (-2.0289318e-08 -3.4226032e-07 4.7738838e-09) triclinic box = (-4.2874445 -2.4753455 -6.6792024) to (4.2874445 2.4753455 6.6792024) with tilt (-2.0289318e-08 -3.4226032e-07 4.7738838e-09) triclinic box = (-4.2874445 -2.4753455 -6.6792024) to (4.2874445 2.4753455 6.6792024) with tilt (-2.0187872e-08 -3.4226032e-07 4.7738838e-09) triclinic box = (-4.2874445 -2.4753455 -6.6792024) to (4.2874445 2.4753455 6.6792024) with tilt (-2.0187872e-08 -3.4054902e-07 4.7738838e-09) triclinic box = (-4.2874445 -2.4753455 -6.6792024) to (4.2874445 2.4753455 6.6792024) with tilt (-2.0187872e-08 -3.4054902e-07 4.7500144e-09) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30859977 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0001994341 estimated relative force accuracy = 6.0058988e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 212 0.050995506 -10.322135 33708.091 33719.395 42148.73 0.0025226098 -0.22101216 -0.0022038047 -238.03409 33267.299 33278.455 41597.563 0.0024896223 -0.21812205 -0.0021749861 Loop time of 1.012e-06 on 1 procs for 0 steps with 60 atoms 197.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.012e-06 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36708 ave 36708 max 36708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36708 Ave neighs/atom = 611.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 36047.772449169497122 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 -4.2885217109071804842 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2885217109071804842 4.2885217109071804842 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2885217109071804842 4.2885217109071804842 y final -2.4759674678347778354 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2885217109071804842 4.2885217109071804842 y final -2.4759674678347778354 2.4759674678347778354 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2885217109071804842 4.2885217109071804842 y final -2.4759674678347778354 2.4759674678347778354 z final -6.6808806099639674869 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2885217109071804842 4.2885217109071804842 y final -2.4759674678347778354 2.4759674678347778354 z final -6.6808806099639674869 6.6808806099639674869 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2885217109071804842 4.2885217109071804842 y final -2.4759674678347778354 2.4759674678347778354 z final -6.6808806099639674869 6.6808806099639674869 xy final -2.0192943919065922062e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2885217109071804842 4.2885217109071804842 y final -2.4759674678347778354 2.4759674678347778354 z final -6.6808806099639674869 6.6808806099639674869 xy final -2.0192943919065922062e-08 xz final -3.4063458063918291154e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2885217109071804842 4.2885217109071804842 y final -2.4759674678347778354 2.4759674678347778354 z final -6.6808806099639674869 6.6808806099639674869 xy final -2.0192943919065922062e-08 xz final -3.4063458063918291154e-07 yz final 4.7512078416399038339e-09 remap Changing box ... triclinic box = (-4.2885217 -2.4753455 -6.6792024) to (4.2885217 2.4753455 6.6792024) with tilt (-2.0187872e-08 -3.4054902e-07 4.7500144e-09) triclinic box = (-4.2885217 -2.4759675 -6.6792024) to (4.2885217 2.4759675 6.6792024) with tilt (-2.0187872e-08 -3.4054902e-07 4.7500144e-09) triclinic box = (-4.2885217 -2.4759675 -6.6808806) to (4.2885217 2.4759675 6.6808806) with tilt (-2.0187872e-08 -3.4054902e-07 4.7500144e-09) triclinic box = (-4.2885217 -2.4759675 -6.6808806) to (4.2885217 2.4759675 6.6808806) with tilt (-2.0192944e-08 -3.4054902e-07 4.7500144e-09) triclinic box = (-4.2885217 -2.4759675 -6.6808806) to (4.2885217 2.4759675 6.6808806) with tilt (-2.0192944e-08 -3.4063458e-07 4.7500144e-09) triclinic box = (-4.2885217 -2.4759675 -6.6808806) to (4.2885217 2.4759675 6.6808806) with tilt (-2.0192944e-08 -3.4063458e-07 4.7512078e-09) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30858864 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0001995164 estimated relative force accuracy = 6.008377e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 212 0.048384251 -10.322285 31497.075 31508.359 40176.717 0.0067839443 -0.23005377 0.0029978157 -238.03755 31085.196 31096.333 39651.337 0.0066952324 -0.22704542 0.0029586141 Loop time of 7.92e-07 on 1 procs for 0 steps with 60 atoms 252.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.92e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36708 ave 36708 max 36708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36708 Ave neighs/atom = 611.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 33944.288700365592376 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 -4.2895989582598321732 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2895989582598321732 4.2895989582598321732 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2895989582598321732 4.2895989582598321732 y final -2.4765894139457640399 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2895989582598321732 4.2895989582598321732 y final -2.4765894139457640399 2.4765894139457640399 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2895989582598321732 4.2895989582598321732 y final -2.4765894139457640399 2.4765894139457640399 z final -6.6825588015263805985 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2895989582598321732 4.2895989582598321732 y final -2.4765894139457640399 2.4765894139457640399 z final -6.6825588015263805985 6.6825588015263805985 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2895989582598321732 4.2895989582598321732 y final -2.4765894139457640399 2.4765894139457640399 z final -6.6825588015263805985 6.6825588015263805985 xy final -2.0198016248611027425e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2895989582598321732 4.2895989582598321732 y final -2.4765894139457640399 2.4765894139457640399 z final -6.6825588015263805985 6.6825588015263805985 xy final -2.0198016248611027425e-08 xz final -3.4072014571846932655e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2895989582598321732 4.2895989582598321732 y final -2.4765894139457640399 2.4765894139457640399 z final -6.6825588015263805985 6.6825588015263805985 xy final -2.0198016248611027425e-08 xz final -3.4072014571846932655e-07 yz final 4.7524013125873147585e-09 remap Changing box ... triclinic box = (-4.289599 -2.4759675 -6.6808806) to (4.289599 2.4759675 6.6808806) with tilt (-2.0192944e-08 -3.4063458e-07 4.7512078e-09) triclinic box = (-4.289599 -2.4765894 -6.6808806) to (4.289599 2.4765894 6.6808806) with tilt (-2.0192944e-08 -3.4063458e-07 4.7512078e-09) triclinic box = (-4.289599 -2.4765894 -6.6825588) to (4.289599 2.4765894 6.6825588) with tilt (-2.0192944e-08 -3.4063458e-07 4.7512078e-09) triclinic box = (-4.289599 -2.4765894 -6.6825588) to (4.289599 2.4765894 6.6825588) with tilt (-2.0198016e-08 -3.4063458e-07 4.7512078e-09) triclinic box = (-4.289599 -2.4765894 -6.6825588) to (4.289599 2.4765894 6.6825588) with tilt (-2.0198016e-08 -3.4072015e-07 4.7512078e-09) triclinic box = (-4.289599 -2.4765894 -6.6825588) to (4.289599 2.4765894 6.6825588) with tilt (-2.0198016e-08 -3.4072015e-07 4.7524013e-09) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30857752 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0001995988 estimated relative force accuracy = 6.0108586e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 212 0.045778932 -10.322425 29296.424 29307.695 38222.49 0.0054825008 -0.23794849 -0.0017524137 -238.04079 28913.322 28924.446 37722.665 0.0054108076 -0.2348369 -0.0017294978 Loop time of 7.82e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36708 ave 36708 max 36708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36708 Ave neighs/atom = 611.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 31853.477558502418105 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 -4.2906762056124838622 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2906762056124838622 4.2906762056124838622 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2906762056124838622 4.2906762056124838622 y final -2.4772113600567498004 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2906762056124838622 4.2906762056124838622 y final -2.4772113600567498004 2.4772113600567498004 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2906762056124838622 4.2906762056124838622 y final -2.4772113600567498004 2.4772113600567498004 z final -6.684236993088792822 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2906762056124838622 4.2906762056124838622 y final -2.4772113600567498004 2.4772113600567498004 z final -6.684236993088792822 6.684236993088792822 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2906762056124838622 4.2906762056124838622 y final -2.4772113600567498004 2.4772113600567498004 z final -6.684236993088792822 6.684236993088792822 xy final -2.0203088578156132788e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2906762056124838622 4.2906762056124838622 y final -2.4772113600567498004 2.4772113600567498004 z final -6.684236993088792822 6.684236993088792822 xy final -2.0203088578156132788e-08 xz final -3.4080571079775574157e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2906762056124838622 4.2906762056124838622 y final -2.4772113600567498004 2.4772113600567498004 z final -6.684236993088792822 6.684236993088792822 xy final -2.0203088578156132788e-08 xz final -3.4080571079775574157e-07 yz final 4.7535947835347248559e-09 remap Changing box ... triclinic box = (-4.2906762 -2.4765894 -6.6825588) to (4.2906762 2.4765894 6.6825588) with tilt (-2.0198016e-08 -3.4072015e-07 4.7524013e-09) triclinic box = (-4.2906762 -2.4772114 -6.6825588) to (4.2906762 2.4772114 6.6825588) with tilt (-2.0198016e-08 -3.4072015e-07 4.7524013e-09) triclinic box = (-4.2906762 -2.4772114 -6.684237) to (4.2906762 2.4772114 6.684237) with tilt (-2.0198016e-08 -3.4072015e-07 4.7524013e-09) triclinic box = (-4.2906762 -2.4772114 -6.684237) to (4.2906762 2.4772114 6.684237) with tilt (-2.0203089e-08 -3.4072015e-07 4.7524013e-09) triclinic box = (-4.2906762 -2.4772114 -6.684237) to (4.2906762 2.4772114 6.684237) with tilt (-2.0203089e-08 -3.4080571e-07 4.7524013e-09) triclinic box = (-4.2906762 -2.4772114 -6.684237) to (4.2906762 2.4772114 6.684237) with tilt (-2.0203089e-08 -3.4080571e-07 4.7535948e-09) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30856639 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00019968131 estimated relative force accuracy = 6.0133434e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 212 0.043189928 -10.322566 27109.521 27120.756 36270.946 0.0047631383 -0.23968469 0.0019615666 -238.04402 26755.017 26766.105 35796.64 0.004700852 -0.2365504 0.0019359157 Loop time of 7.22e-07 on 1 procs for 0 steps with 60 atoms 138.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.22e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36528 ave 36528 max 36528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36528 Ave neighs/atom = 608.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 29772.587493727911351 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 -4.2917534529651355513 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2917534529651355513 4.2917534529651355513 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2917534529651355513 4.2917534529651355513 y final -2.4778333061677355609 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2917534529651355513 4.2917534529651355513 y final -2.4778333061677355609 2.4778333061677355609 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2917534529651355513 4.2917534529651355513 y final -2.4778333061677355609 2.4778333061677355609 z final -6.6859151846512050454 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2917534529651355513 4.2917534529651355513 y final -2.4778333061677355609 2.4778333061677355609 z final -6.6859151846512050454 6.6859151846512050454 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2917534529651355513 4.2917534529651355513 y final -2.4778333061677355609 2.4778333061677355609 z final -6.6859151846512050454 6.6859151846512050454 xy final -2.0208160907701238151e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2917534529651355513 4.2917534529651355513 y final -2.4778333061677355609 2.4778333061677355609 z final -6.6859151846512050454 6.6859151846512050454 xy final -2.0208160907701238151e-08 xz final -3.4089127587704215658e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2917534529651355513 4.2917534529651355513 y final -2.4778333061677355609 2.4778333061677355609 z final -6.6859151846512050454 6.6859151846512050454 xy final -2.0208160907701238151e-08 xz final -3.4089127587704215658e-07 yz final 4.7547882544821341261e-09 remap Changing box ... triclinic box = (-4.2917535 -2.4772114 -6.684237) to (4.2917535 2.4772114 6.684237) with tilt (-2.0203089e-08 -3.4080571e-07 4.7535948e-09) triclinic box = (-4.2917535 -2.4778333 -6.684237) to (4.2917535 2.4778333 6.684237) with tilt (-2.0203089e-08 -3.4080571e-07 4.7535948e-09) triclinic box = (-4.2917535 -2.4778333 -6.6859152) to (4.2917535 2.4778333 6.6859152) with tilt (-2.0203089e-08 -3.4080571e-07 4.7535948e-09) triclinic box = (-4.2917535 -2.4778333 -6.6859152) to (4.2917535 2.4778333 6.6859152) with tilt (-2.0208161e-08 -3.4080571e-07 4.7535948e-09) triclinic box = (-4.2917535 -2.4778333 -6.6859152) to (4.2917535 2.4778333 6.6859152) with tilt (-2.0208161e-08 -3.4089128e-07 4.7535948e-09) triclinic box = (-4.2917535 -2.4778333 -6.6859152) to (4.2917535 2.4778333 6.6859152) with tilt (-2.0208161e-08 -3.4089128e-07 4.7547883e-09) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30855527 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00019976394 estimated relative force accuracy = 6.0158316e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 212 0.040610005 -10.322689 24931.669 24942.884 34329.035 0.0048517262 -0.23777775 -0.0018819954 -238.04688 24605.644 24616.712 33880.124 0.0047882815 -0.2346684 -0.001857385 Loop time of 8.62e-07 on 1 procs for 0 steps with 60 atoms 348.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.62e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36456 ave 36456 max 36456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36456 Ave neighs/atom = 607.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 27700.826729706855986 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 -4.2928307003177872403 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2928307003177872403 4.2928307003177872403 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2928307003177872403 4.2928307003177872403 y final -2.4784552522787213213 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2928307003177872403 4.2928307003177872403 y final -2.4784552522787213213 2.4784552522787213213 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2928307003177872403 4.2928307003177872403 y final -2.4784552522787213213 2.4784552522787213213 z final -6.6875933762136172689 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2928307003177872403 4.2928307003177872403 y final -2.4784552522787213213 2.4784552522787213213 z final -6.6875933762136172689 6.6875933762136172689 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2928307003177872403 4.2928307003177872403 y final -2.4784552522787213213 2.4784552522787213213 z final -6.6875933762136172689 6.6875933762136172689 xy final -2.0213233237246343514e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2928307003177872403 4.2928307003177872403 y final -2.4784552522787213213 2.4784552522787213213 z final -6.6875933762136172689 6.6875933762136172689 xy final -2.0213233237246343514e-08 xz final -3.4097684095632851866e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2928307003177872403 4.2928307003177872403 y final -2.4784552522787213213 2.4784552522787213213 z final -6.6875933762136172689 6.6875933762136172689 xy final -2.0213233237246343514e-08 xz final -3.4097684095632851866e-07 yz final 4.7559817254295442235e-09 remap Changing box ... triclinic box = (-4.2928307 -2.4778333 -6.6859152) to (4.2928307 2.4778333 6.6859152) with tilt (-2.0208161e-08 -3.4089128e-07 4.7547883e-09) triclinic box = (-4.2928307 -2.4784553 -6.6859152) to (4.2928307 2.4784553 6.6859152) with tilt (-2.0208161e-08 -3.4089128e-07 4.7547883e-09) triclinic box = (-4.2928307 -2.4784553 -6.6875934) to (4.2928307 2.4784553 6.6875934) with tilt (-2.0208161e-08 -3.4089128e-07 4.7547883e-09) triclinic box = (-4.2928307 -2.4784553 -6.6875934) to (4.2928307 2.4784553 6.6875934) with tilt (-2.0213233e-08 -3.4089128e-07 4.7547883e-09) triclinic box = (-4.2928307 -2.4784553 -6.6875934) to (4.2928307 2.4784553 6.6875934) with tilt (-2.0213233e-08 -3.4097684e-07 4.7547883e-09) triclinic box = (-4.2928307 -2.4784553 -6.6875934) to (4.2928307 2.4784553 6.6875934) with tilt (-2.0213233e-08 -3.4097684e-07 4.7559817e-09) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30854415 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00019984667 estimated relative force accuracy = 6.0183231e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 212 0.038046316 -10.322805 22767.043 22778.241 32396.002 0.0051716828 -0.23876258 0.0028273366 -238.04953 22469.324 22480.376 31972.368 0.0051040541 -0.23564035 0.0027903642 Loop time of 9.32e-07 on 1 procs for 0 steps with 60 atoms 107.3% 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 | | 9.32e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36384 ave 36384 max 36384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36384 Ave neighs/atom = 606.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 25640.689424516331201 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 -4.2939079476704398175 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2939079476704398175 4.2939079476704398175 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2939079476704398175 4.2939079476704398175 y final -2.4790771983897075259 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2939079476704398175 4.2939079476704398175 y final -2.4790771983897075259 2.4790771983897075259 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2939079476704398175 4.2939079476704398175 y final -2.4790771983897075259 2.4790771983897075259 z final -6.6892715677760303805 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2939079476704398175 4.2939079476704398175 y final -2.4790771983897075259 2.4790771983897075259 z final -6.6892715677760303805 6.6892715677760303805 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2939079476704398175 4.2939079476704398175 y final -2.4790771983897075259 2.4790771983897075259 z final -6.6892715677760303805 6.6892715677760303805 xy final -2.0218305566791452185e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2939079476704398175 4.2939079476704398175 y final -2.4790771983897075259 2.4790771983897075259 z final -6.6892715677760303805 6.6892715677760303805 xy final -2.0218305566791452185e-08 xz final -3.4106240603561498661e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2939079476704398175 4.2939079476704398175 y final -2.4790771983897075259 2.4790771983897075259 z final -6.6892715677760303805 6.6892715677760303805 xy final -2.0218305566791452185e-08 xz final -3.4106240603561498661e-07 yz final 4.7571751963769551481e-09 remap Changing box ... triclinic box = (-4.2939079 -2.4784553 -6.6875934) to (4.2939079 2.4784553 6.6875934) with tilt (-2.0213233e-08 -3.4097684e-07 4.7559817e-09) triclinic box = (-4.2939079 -2.4790772 -6.6875934) to (4.2939079 2.4790772 6.6875934) with tilt (-2.0213233e-08 -3.4097684e-07 4.7559817e-09) triclinic box = (-4.2939079 -2.4790772 -6.6892716) to (4.2939079 2.4790772 6.6892716) with tilt (-2.0213233e-08 -3.4097684e-07 4.7559817e-09) triclinic box = (-4.2939079 -2.4790772 -6.6892716) to (4.2939079 2.4790772 6.6892716) with tilt (-2.0218306e-08 -3.4097684e-07 4.7559817e-09) triclinic box = (-4.2939079 -2.4790772 -6.6892716) to (4.2939079 2.4790772 6.6892716) with tilt (-2.0218306e-08 -3.4106241e-07 4.7559817e-09) triclinic box = (-4.2939079 -2.4790772 -6.6892716) to (4.2939079 2.4790772 6.6892716) with tilt (-2.0218306e-08 -3.4106241e-07 4.7571752e-09) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30853302 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00019992951 estimated relative force accuracy = 6.0208179e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 212 0.035482224 -10.32292 20610.013 20621.174 30473.269 0.0050149133 -0.23519277 -0.0029966003 -238.05219 20340.501 20351.517 30074.778 0.0049493347 -0.23211722 -0.0029574146 Loop time of 8.32e-07 on 1 procs for 0 steps with 60 atoms 120.2% 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 | | 8.32e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36384 ave 36384 max 36384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36384 Ave neighs/atom = 606.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 23588.931959195950185 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 -4.2949851950230915065 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2949851950230915065 4.2949851950230915065 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2949851950230915065 4.2949851950230915065 y final -2.4796991445006932864 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2949851950230915065 4.2949851950230915065 y final -2.4796991445006932864 2.4796991445006932864 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2949851950230915065 4.2949851950230915065 y final -2.4796991445006932864 2.4796991445006932864 z final -6.690949759338442604 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2949851950230915065 4.2949851950230915065 y final -2.4796991445006932864 2.4796991445006932864 z final -6.690949759338442604 6.690949759338442604 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2949851950230915065 4.2949851950230915065 y final -2.4796991445006932864 2.4796991445006932864 z final -6.690949759338442604 6.690949759338442604 xy final -2.0223377896336557548e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2949851950230915065 4.2949851950230915065 y final -2.4796991445006932864 2.4796991445006932864 z final -6.690949759338442604 6.690949759338442604 xy final -2.0223377896336557548e-08 xz final -3.4114797111490134868e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2949851950230915065 4.2949851950230915065 y final -2.4796991445006932864 2.4796991445006932864 z final -6.690949759338442604 6.690949759338442604 xy final -2.0223377896336557548e-08 xz final -3.4114797111490134868e-07 yz final 4.7583686673243652455e-09 remap Changing box ... triclinic box = (-4.2949852 -2.4790772 -6.6892716) to (4.2949852 2.4790772 6.6892716) with tilt (-2.0218306e-08 -3.4106241e-07 4.7571752e-09) triclinic box = (-4.2949852 -2.4796991 -6.6892716) to (4.2949852 2.4796991 6.6892716) with tilt (-2.0218306e-08 -3.4106241e-07 4.7571752e-09) triclinic box = (-4.2949852 -2.4796991 -6.6909498) to (4.2949852 2.4796991 6.6909498) with tilt (-2.0218306e-08 -3.4106241e-07 4.7571752e-09) triclinic box = (-4.2949852 -2.4796991 -6.6909498) to (4.2949852 2.4796991 6.6909498) with tilt (-2.0223378e-08 -3.4106241e-07 4.7571752e-09) triclinic box = (-4.2949852 -2.4796991 -6.6909498) to (4.2949852 2.4796991 6.6909498) with tilt (-2.0223378e-08 -3.4114797e-07 4.7571752e-09) triclinic box = (-4.2949852 -2.4796991 -6.6909498) to (4.2949852 2.4796991 6.6909498) with tilt (-2.0223378e-08 -3.4114797e-07 4.7583687e-09) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3085219 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020001247 estimated relative force accuracy = 6.023316e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 212 0.032934963 -10.323023 18464.921 18476.082 28560.027 0.0092655069 -0.24513144 0.0034607498 -238.05456 18223.46 18234.475 28186.555 0.0091443444 -0.24192592 0.0034154945 Loop time of 1.022e-06 on 1 procs for 0 steps with 60 atoms 195.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.022e-06 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36384 ave 36384 max 36384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36384 Ave neighs/atom = 606.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 21548.163682126843923 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 -4.2960624423757431956 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2960624423757431956 4.2960624423757431956 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2960624423757431956 4.2960624423757431956 y final -2.4803210906116790468 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2960624423757431956 4.2960624423757431956 y final -2.4803210906116790468 2.4803210906116790468 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2960624423757431956 4.2960624423757431956 y final -2.4803210906116790468 2.4803210906116790468 z final -6.6926279509008548274 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2960624423757431956 4.2960624423757431956 y final -2.4803210906116790468 2.4803210906116790468 z final -6.6926279509008548274 6.6926279509008548274 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2960624423757431956 4.2960624423757431956 y final -2.4803210906116790468 2.4803210906116790468 z final -6.6926279509008548274 6.6926279509008548274 xy final -2.0228450225881662911e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2960624423757431956 4.2960624423757431956 y final -2.4803210906116790468 2.4803210906116790468 z final -6.6926279509008548274 6.6926279509008548274 xy final -2.0228450225881662911e-08 xz final -3.412335361941877637e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2960624423757431956 4.2960624423757431956 y final -2.4803210906116790468 2.4803210906116790468 z final -6.6926279509008548274 6.6926279509008548274 xy final -2.0228450225881662911e-08 xz final -3.412335361941877637e-07 yz final 4.7595621382717753429e-09 remap Changing box ... triclinic box = (-4.2960624 -2.4796991 -6.6909498) to (4.2960624 2.4796991 6.6909498) with tilt (-2.0223378e-08 -3.4114797e-07 4.7583687e-09) triclinic box = (-4.2960624 -2.4803211 -6.6909498) to (4.2960624 2.4803211 6.6909498) with tilt (-2.0223378e-08 -3.4114797e-07 4.7583687e-09) triclinic box = (-4.2960624 -2.4803211 -6.692628) to (4.2960624 2.4803211 6.692628) with tilt (-2.0223378e-08 -3.4114797e-07 4.7583687e-09) triclinic box = (-4.2960624 -2.4803211 -6.692628) to (4.2960624 2.4803211 6.692628) with tilt (-2.022845e-08 -3.4114797e-07 4.7583687e-09) triclinic box = (-4.2960624 -2.4803211 -6.692628) to (4.2960624 2.4803211 6.692628) with tilt (-2.022845e-08 -3.4123354e-07 4.7583687e-09) triclinic box = (-4.2960624 -2.4803211 -6.692628) to (4.2960624 2.4803211 6.692628) with tilt (-2.022845e-08 -3.4123354e-07 4.7595621e-09) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30851078 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020009553 estimated relative force accuracy = 6.0258174e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 212 0.030390747 -10.323103 16335.304 16345.263 26657.454 0.0068527434 0.0023100566 0.0011438594 -238.05641 16121.692 16131.521 26308.862 0.0067631319 0.0022798486 0.0011289015 Loop time of 9.62e-07 on 1 procs for 0 steps with 60 atoms 104.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.62e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36384 ave 36384 max 36384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36384 Ave neighs/atom = 606.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 19520.691472206424805 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 -4.2971396897283948846 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2971396897283948846 4.2971396897283948846 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2971396897283948846 4.2971396897283948846 y final -2.4809430367226648073 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2971396897283948846 4.2971396897283948846 y final -2.4809430367226648073 2.4809430367226648073 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2971396897283948846 4.2971396897283948846 y final -2.4809430367226648073 2.4809430367226648073 z final -6.6943061424632670509 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2971396897283948846 4.2971396897283948846 y final -2.4809430367226648073 2.4809430367226648073 z final -6.6943061424632670509 6.6943061424632670509 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2971396897283948846 4.2971396897283948846 y final -2.4809430367226648073 2.4809430367226648073 z final -6.6943061424632670509 6.6943061424632670509 xy final -2.0233522555426768274e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2971396897283948846 4.2971396897283948846 y final -2.4809430367226648073 2.4809430367226648073 z final -6.6943061424632670509 6.6943061424632670509 xy final -2.0233522555426768274e-08 xz final -3.4131910127347417871e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2971396897283948846 4.2971396897283948846 y final -2.4809430367226648073 2.4809430367226648073 z final -6.6943061424632670509 6.6943061424632670509 xy final -2.0233522555426768274e-08 xz final -3.4131910127347417871e-07 yz final 4.7607556092191854403e-09 remap Changing box ... triclinic box = (-4.2971397 -2.4803211 -6.692628) to (4.2971397 2.4803211 6.692628) with tilt (-2.022845e-08 -3.4123354e-07 4.7595621e-09) triclinic box = (-4.2971397 -2.480943 -6.692628) to (4.2971397 2.480943 6.692628) with tilt (-2.022845e-08 -3.4123354e-07 4.7595621e-09) triclinic box = (-4.2971397 -2.480943 -6.6943061) to (4.2971397 2.480943 6.6943061) with tilt (-2.022845e-08 -3.4123354e-07 4.7595621e-09) triclinic box = (-4.2971397 -2.480943 -6.6943061) to (4.2971397 2.480943 6.6943061) with tilt (-2.0233523e-08 -3.4123354e-07 4.7595621e-09) triclinic box = (-4.2971397 -2.480943 -6.6943061) to (4.2971397 2.480943 6.6943061) with tilt (-2.0233523e-08 -3.413191e-07 4.7595621e-09) triclinic box = (-4.2971397 -2.480943 -6.6943061) to (4.2971397 2.480943 6.6943061) with tilt (-2.0233523e-08 -3.413191e-07 4.7607556e-09) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30849965 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002001787 estimated relative force accuracy = 6.0283221e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 212 0.027874325 -10.32318 14215.085 14226.207 24763.251 0.0059687232 -0.25649118 0.0021714574 -238.0582 14029.198 14040.175 24439.428 0.0058906718 -0.25313711 0.0021430619 Loop time of 7.12e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36384 ave 36384 max 36384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36384 Ave neighs/atom = 606.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 17502.933959061690985 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 -4.2982169370810474618 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2982169370810474618 4.2982169370810474618 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2982169370810474618 4.2982169370810474618 y final -2.4815649828336510119 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2982169370810474618 4.2982169370810474618 y final -2.4815649828336510119 2.4815649828336510119 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2982169370810474618 4.2982169370810474618 y final -2.4815649828336510119 2.4815649828336510119 z final -6.6959843340256801625 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2982169370810474618 4.2982169370810474618 y final -2.4815649828336510119 2.4815649828336510119 z final -6.6959843340256801625 6.6959843340256801625 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2982169370810474618 4.2982169370810474618 y final -2.4815649828336510119 2.4815649828336510119 z final -6.6959843340256801625 6.6959843340256801625 xy final -2.0238594884971873637e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2982169370810474618 4.2982169370810474618 y final -2.4815649828336510119 2.4815649828336510119 z final -6.6959843340256801625 6.6959843340256801625 xy final -2.0238594884971873637e-08 xz final -3.4140466635276059372e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2982169370810474618 4.2982169370810474618 y final -2.4815649828336510119 2.4815649828336510119 z final -6.6959843340256801625 6.6959843340256801625 xy final -2.0238594884971873637e-08 xz final -3.4140466635276059372e-07 yz final 4.7619490801665955377e-09 remap Changing box ... triclinic box = (-4.2982169 -2.480943 -6.6943061) to (4.2982169 2.480943 6.6943061) with tilt (-2.0233523e-08 -3.413191e-07 4.7607556e-09) triclinic box = (-4.2982169 -2.481565 -6.6943061) to (4.2982169 2.481565 6.6943061) with tilt (-2.0233523e-08 -3.413191e-07 4.7607556e-09) triclinic box = (-4.2982169 -2.481565 -6.6959843) to (4.2982169 2.481565 6.6959843) with tilt (-2.0233523e-08 -3.413191e-07 4.7607556e-09) triclinic box = (-4.2982169 -2.481565 -6.6959843) to (4.2982169 2.481565 6.6959843) with tilt (-2.0238595e-08 -3.413191e-07 4.7607556e-09) triclinic box = (-4.2982169 -2.481565 -6.6959843) to (4.2982169 2.481565 6.6959843) with tilt (-2.0238595e-08 -3.4140467e-07 4.7607556e-09) triclinic box = (-4.2982169 -2.481565 -6.6959843) to (4.2982169 2.481565 6.6959843) with tilt (-2.0238595e-08 -3.4140467e-07 4.7619491e-09) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30848853 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020026198 estimated relative force accuracy = 6.0308301e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 212 0.025352016 -10.323252 12105.289 12116.363 22880.143 0.0023228982 -0.25363356 -0.0054451077 -238.05985 11946.992 11957.921 22580.945 0.0022925222 -0.25031686 -0.0053739035 Loop time of 1.242e-06 on 1 procs for 0 steps with 60 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 | | 1.242e-06 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36384 ave 36384 max 36384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36384 Ave neighs/atom = 606.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 15495.285953989809059 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 -4.2992941844336991508 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2992941844336991508 4.2992941844336991508 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2992941844336991508 4.2992941844336991508 y final -2.4821869289446367723 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2992941844336991508 4.2992941844336991508 y final -2.4821869289446367723 2.4821869289446367723 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2992941844336991508 4.2992941844336991508 y final -2.4821869289446367723 2.4821869289446367723 z final -6.6976625255880923859 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2992941844336991508 4.2992941844336991508 y final -2.4821869289446367723 2.4821869289446367723 z final -6.6976625255880923859 6.6976625255880923859 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2992941844336991508 4.2992941844336991508 y final -2.4821869289446367723 2.4821869289446367723 z final -6.6976625255880923859 6.6976625255880923859 xy final -2.0243667214516979e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2992941844336991508 4.2992941844336991508 y final -2.4821869289446367723 2.4821869289446367723 z final -6.6976625255880923859 6.6976625255880923859 xy final -2.0243667214516979e-08 xz final -3.4149023143204700874e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2992941844336991508 4.2992941844336991508 y final -2.4821869289446367723 2.4821869289446367723 z final -6.6976625255880923859 6.6976625255880923859 xy final -2.0243667214516979e-08 xz final -3.4149023143204700874e-07 yz final 4.7631425511140056351e-09 remap Changing box ... triclinic box = (-4.2992942 -2.481565 -6.6959843) to (4.2992942 2.481565 6.6959843) with tilt (-2.0238595e-08 -3.4140467e-07 4.7619491e-09) triclinic box = (-4.2992942 -2.4821869 -6.6959843) to (4.2992942 2.4821869 6.6959843) with tilt (-2.0238595e-08 -3.4140467e-07 4.7619491e-09) triclinic box = (-4.2992942 -2.4821869 -6.6976625) to (4.2992942 2.4821869 6.6976625) with tilt (-2.0238595e-08 -3.4140467e-07 4.7619491e-09) triclinic box = (-4.2992942 -2.4821869 -6.6976625) to (4.2992942 2.4821869 6.6976625) with tilt (-2.0243667e-08 -3.4140467e-07 4.7619491e-09) triclinic box = (-4.2992942 -2.4821869 -6.6976625) to (4.2992942 2.4821869 6.6976625) with tilt (-2.0243667e-08 -3.4149023e-07 4.7619491e-09) triclinic box = (-4.2992942 -2.4821869 -6.6976625) to (4.2992942 2.4821869 6.6976625) with tilt (-2.0243667e-08 -3.4149023e-07 4.7631426e-09) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30847741 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020034537 estimated relative force accuracy = 6.0333414e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 212 0.022845088 -10.323318 10004.981 10016.04 21007.408 0.006132377 -0.24855244 -0.0027892322 -238.06138 9874.1481 9885.0628 20732.7 0.0060521855 -0.24530219 -0.0027527581 Loop time of 8.62e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36384 ave 36384 max 36384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36384 Ave neighs/atom = 606.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 13497.303489597899897 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 -4.3003714317863508398 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3003714317863508398 4.3003714317863508398 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3003714317863508398 4.3003714317863508398 y final -2.4828088750556225328 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3003714317863508398 4.3003714317863508398 y final -2.4828088750556225328 2.4828088750556225328 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3003714317863508398 4.3003714317863508398 y final -2.4828088750556225328 2.4828088750556225328 z final -6.6993407171505046094 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3003714317863508398 4.3003714317863508398 y final -2.4828088750556225328 2.4828088750556225328 z final -6.6993407171505046094 6.6993407171505046094 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3003714317863508398 4.3003714317863508398 y final -2.4828088750556225328 2.4828088750556225328 z final -6.6993407171505046094 6.6993407171505046094 xy final -2.0248739544062084363e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3003714317863508398 4.3003714317863508398 y final -2.4828088750556225328 2.4828088750556225328 z final -6.6993407171505046094 6.6993407171505046094 xy final -2.0248739544062084363e-08 xz final -3.4157579651133337081e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3003714317863508398 4.3003714317863508398 y final -2.4828088750556225328 2.4828088750556225328 z final -6.6993407171505046094 6.6993407171505046094 xy final -2.0248739544062084363e-08 xz final -3.4157579651133337081e-07 yz final 4.7643360220614157325e-09 remap Changing box ... triclinic box = (-4.3003714 -2.4821869 -6.6976625) to (4.3003714 2.4821869 6.6976625) with tilt (-2.0243667e-08 -3.4149023e-07 4.7631426e-09) triclinic box = (-4.3003714 -2.4828089 -6.6976625) to (4.3003714 2.4828089 6.6976625) with tilt (-2.0243667e-08 -3.4149023e-07 4.7631426e-09) triclinic box = (-4.3003714 -2.4828089 -6.6993407) to (4.3003714 2.4828089 6.6993407) with tilt (-2.0243667e-08 -3.4149023e-07 4.7631426e-09) triclinic box = (-4.3003714 -2.4828089 -6.6993407) to (4.3003714 2.4828089 6.6993407) with tilt (-2.024874e-08 -3.4149023e-07 4.7631426e-09) triclinic box = (-4.3003714 -2.4828089 -6.6993407) to (4.3003714 2.4828089 6.6993407) with tilt (-2.024874e-08 -3.415758e-07 4.7631426e-09) triclinic box = (-4.3003714 -2.4828089 -6.6993407) to (4.3003714 2.4828089 6.6993407) with tilt (-2.024874e-08 -3.415758e-07 4.764336e-09) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30846629 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020042887 estimated relative force accuracy = 6.035856e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 212 0.020350462 -10.323369 7914.688 7925.7056 19143.222 0.0033579381 -0.26336458 -0.0036329968 -238.06254 7811.1897 7822.0632 18892.891 0.0033140273 -0.25992063 -0.0035854891 Loop time of 8.72e-07 on 1 procs for 0 steps with 60 atoms 114.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.72e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36240 ave 36240 max 36240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36240 Ave neighs/atom = 604 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11508.714642651893882 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 -4.3014486791390025289 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3014486791390025289 4.3014486791390025289 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3014486791390025289 4.3014486791390025289 y final -2.4834308211666082933 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3014486791390025289 4.3014486791390025289 y final -2.4834308211666082933 2.4834308211666082933 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3014486791390025289 4.3014486791390025289 y final -2.4834308211666082933 2.4834308211666082933 z final -6.7010189087129168328 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3014486791390025289 4.3014486791390025289 y final -2.4834308211666082933 2.4834308211666082933 z final -6.7010189087129168328 6.7010189087129168328 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3014486791390025289 4.3014486791390025289 y final -2.4834308211666082933 2.4834308211666082933 z final -6.7010189087129168328 6.7010189087129168328 xy final -2.0253811873607189726e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3014486791390025289 4.3014486791390025289 y final -2.4834308211666082933 2.4834308211666082933 z final -6.7010189087129168328 6.7010189087129168328 xy final -2.0253811873607189726e-08 xz final -3.4166136159061978583e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3014486791390025289 4.3014486791390025289 y final -2.4834308211666082933 2.4834308211666082933 z final -6.7010189087129168328 6.7010189087129168328 xy final -2.0253811873607189726e-08 xz final -3.4166136159061978583e-07 yz final 4.7655294930088258299e-09 remap Changing box ... triclinic box = (-4.3014487 -2.4828089 -6.6993407) to (4.3014487 2.4828089 6.6993407) with tilt (-2.024874e-08 -3.415758e-07 4.764336e-09) triclinic box = (-4.3014487 -2.4834308 -6.6993407) to (4.3014487 2.4834308 6.6993407) with tilt (-2.024874e-08 -3.415758e-07 4.764336e-09) triclinic box = (-4.3014487 -2.4834308 -6.7010189) to (4.3014487 2.4834308 6.7010189) with tilt (-2.024874e-08 -3.415758e-07 4.764336e-09) triclinic box = (-4.3014487 -2.4834308 -6.7010189) to (4.3014487 2.4834308 6.7010189) with tilt (-2.0253812e-08 -3.415758e-07 4.764336e-09) triclinic box = (-4.3014487 -2.4834308 -6.7010189) to (4.3014487 2.4834308 6.7010189) with tilt (-2.0253812e-08 -3.4166136e-07 4.764336e-09) triclinic box = (-4.3014487 -2.4834308 -6.7010189) to (4.3014487 2.4834308 6.7010189) with tilt (-2.0253812e-08 -3.4166136e-07 4.7655295e-09) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30845516 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020051249 estimated relative force accuracy = 6.0383739e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 212 0.017862955 -10.323418 5835.0484 5846.1051 17287.824 0.004079322 -0.26343017 0.0055043001 -238.06368 5758.745 5769.6572 17061.755 0.0040259778 -0.25998537 0.0054323218 Loop time of 8.32e-07 on 1 procs for 0 steps with 60 atoms 120.2% 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 | | 8.32e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36240 ave 36240 max 36240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36240 Ave neighs/atom = 604 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9530.0525593511083571 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 -4.3025259264916551061 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3025259264916551061 4.3025259264916551061 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3025259264916551061 4.3025259264916551061 y final -2.4840527672775944978 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3025259264916551061 4.3025259264916551061 y final -2.4840527672775944978 2.4840527672775944978 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3025259264916551061 4.3025259264916551061 y final -2.4840527672775944978 2.4840527672775944978 z final -6.7026971002753299445 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3025259264916551061 4.3025259264916551061 y final -2.4840527672775944978 2.4840527672775944978 z final -6.7026971002753299445 6.7026971002753299445 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3025259264916551061 4.3025259264916551061 y final -2.4840527672775944978 2.4840527672775944978 z final -6.7026971002753299445 6.7026971002753299445 xy final -2.0258884203152298397e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3025259264916551061 4.3025259264916551061 y final -2.4840527672775944978 2.4840527672775944978 z final -6.7026971002753299445 6.7026971002753299445 xy final -2.0258884203152298397e-08 xz final -3.4174692666990620084e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3025259264916551061 4.3025259264916551061 y final -2.4840527672775944978 2.4840527672775944978 z final -6.7026971002753299445 6.7026971002753299445 xy final -2.0258884203152298397e-08 xz final -3.4174692666990620084e-07 yz final 4.7667229639562367545e-09 remap Changing box ... triclinic box = (-4.3025259 -2.4834308 -6.7010189) to (4.3025259 2.4834308 6.7010189) with tilt (-2.0253812e-08 -3.4166136e-07 4.7655295e-09) triclinic box = (-4.3025259 -2.4840528 -6.7010189) to (4.3025259 2.4840528 6.7010189) with tilt (-2.0253812e-08 -3.4166136e-07 4.7655295e-09) triclinic box = (-4.3025259 -2.4840528 -6.7026971) to (4.3025259 2.4840528 6.7026971) with tilt (-2.0253812e-08 -3.4166136e-07 4.7655295e-09) triclinic box = (-4.3025259 -2.4840528 -6.7026971) to (4.3025259 2.4840528 6.7026971) with tilt (-2.0258884e-08 -3.4166136e-07 4.7655295e-09) triclinic box = (-4.3025259 -2.4840528 -6.7026971) to (4.3025259 2.4840528 6.7026971) with tilt (-2.0258884e-08 -3.4174693e-07 4.7655295e-09) triclinic box = (-4.3025259 -2.4840528 -6.7026971) to (4.3025259 2.4840528 6.7026971) with tilt (-2.0258884e-08 -3.4174693e-07 4.766723e-09) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30844404 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020059621 estimated relative force accuracy = 6.0408952e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 212 0.015386712 -10.323462 3764.828 3775.8569 15442.417 0.010337492 -0.27702392 0.0042135169 -238.06469 3715.5963 3726.481 15240.481 0.010202311 -0.27340135 0.0041584178 Loop time of 6.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36168 ave 36168 max 36168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36168 Ave neighs/atom = 602.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7560.8527832645186209 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 -4.3036031738443067951 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3036031738443067951 4.3036031738443067951 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3036031738443067951 4.3036031738443067951 y final -2.4846747133885802583 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3036031738443067951 4.3036031738443067951 y final -2.4846747133885802583 2.4846747133885802583 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3036031738443067951 4.3036031738443067951 y final -2.4846747133885802583 2.4846747133885802583 z final -6.7043752918377421679 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3036031738443067951 4.3036031738443067951 y final -2.4846747133885802583 2.4846747133885802583 z final -6.7043752918377421679 6.7043752918377421679 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3036031738443067951 4.3036031738443067951 y final -2.4846747133885802583 2.4846747133885802583 z final -6.7043752918377421679 6.7043752918377421679 xy final -2.026395653269740376e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3036031738443067951 4.3036031738443067951 y final -2.4846747133885802583 2.4846747133885802583 z final -6.7043752918377421679 6.7043752918377421679 xy final -2.026395653269740376e-08 xz final -3.4183249174919261585e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3036031738443067951 4.3036031738443067951 y final -2.4846747133885802583 2.4846747133885802583 z final -6.7043752918377421679 6.7043752918377421679 xy final -2.026395653269740376e-08 xz final -3.4183249174919261585e-07 yz final 4.7679164349036468519e-09 remap Changing box ... triclinic box = (-4.3036032 -2.4840528 -6.7026971) to (4.3036032 2.4840528 6.7026971) with tilt (-2.0258884e-08 -3.4174693e-07 4.766723e-09) triclinic box = (-4.3036032 -2.4846747 -6.7026971) to (4.3036032 2.4846747 6.7026971) with tilt (-2.0258884e-08 -3.4174693e-07 4.766723e-09) triclinic box = (-4.3036032 -2.4846747 -6.7043753) to (4.3036032 2.4846747 6.7043753) with tilt (-2.0258884e-08 -3.4174693e-07 4.766723e-09) triclinic box = (-4.3036032 -2.4846747 -6.7043753) to (4.3036032 2.4846747 6.7043753) with tilt (-2.0263957e-08 -3.4174693e-07 4.766723e-09) triclinic box = (-4.3036032 -2.4846747 -6.7043753) to (4.3036032 2.4846747 6.7043753) with tilt (-2.0263957e-08 -3.4183249e-07 4.766723e-09) triclinic box = (-4.3036032 -2.4846747 -6.7043753) to (4.3036032 2.4846747 6.7043753) with tilt (-2.0263957e-08 -3.4183249e-07 4.7679164e-09) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30843292 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020068004 estimated relative force accuracy = 6.0434197e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 212 0.012922254 -10.323486 1707.4043 1718.39 13606.658 -0.00045552775 -0.27548265 0.00053830954 -238.06525 1685.077 1695.9191 13428.727 -0.00044957094 -0.27188024 0.00053127021 Loop time of 1.042e-06 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36168 ave 36168 max 36168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36168 Ave neighs/atom = 602.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5603.2411454135062741 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 -4.3046804211969584841 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3046804211969584841 4.3046804211969584841 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3046804211969584841 4.3046804211969584841 y final -2.4852966594995660188 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3046804211969584841 4.3046804211969584841 y final -2.4852966594995660188 2.4852966594995660188 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3046804211969584841 4.3046804211969584841 y final -2.4852966594995660188 2.4852966594995660188 z final -6.7060534834001543913 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3046804211969584841 4.3046804211969584841 y final -2.4852966594995660188 2.4852966594995660188 z final -6.7060534834001543913 6.7060534834001543913 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3046804211969584841 4.3046804211969584841 y final -2.4852966594995660188 2.4852966594995660188 z final -6.7060534834001543913 6.7060534834001543913 xy final -2.0269028862242509123e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3046804211969584841 4.3046804211969584841 y final -2.4852966594995660188 2.4852966594995660188 z final -6.7060534834001543913 6.7060534834001543913 xy final -2.0269028862242509123e-08 xz final -3.4191805682847903087e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3046804211969584841 4.3046804211969584841 y final -2.4852966594995660188 2.4852966594995660188 z final -6.7060534834001543913 6.7060534834001543913 xy final -2.0269028862242509123e-08 xz final -3.4191805682847903087e-07 yz final 4.7691099058510569493e-09 remap Changing box ... triclinic box = (-4.3046804 -2.4846747 -6.7043753) to (4.3046804 2.4846747 6.7043753) with tilt (-2.0263957e-08 -3.4183249e-07 4.7679164e-09) triclinic box = (-4.3046804 -2.4852967 -6.7043753) to (4.3046804 2.4852967 6.7043753) with tilt (-2.0263957e-08 -3.4183249e-07 4.7679164e-09) triclinic box = (-4.3046804 -2.4852967 -6.7060535) to (4.3046804 2.4852967 6.7060535) with tilt (-2.0263957e-08 -3.4183249e-07 4.7679164e-09) triclinic box = (-4.3046804 -2.4852967 -6.7060535) to (4.3046804 2.4852967 6.7060535) with tilt (-2.0269029e-08 -3.4183249e-07 4.7679164e-09) triclinic box = (-4.3046804 -2.4852967 -6.7060535) to (4.3046804 2.4852967 6.7060535) with tilt (-2.0269029e-08 -3.4191806e-07 4.7679164e-09) triclinic box = (-4.3046804 -2.4852967 -6.7060535) to (4.3046804 2.4852967 6.7060535) with tilt (-2.0269029e-08 -3.4191806e-07 4.7691099e-09) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30656112 grid = 15 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023087636 estimated relative force accuracy = 6.952773e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16632 4320 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.77 | 7.77 | 7.77 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 212 0.010480111 -10.323482 -332.9318 -321.97945 11787.223 0.0035964536 -0.27428891 -0.0050825922 -238.06516 -328.57814 -317.76901 11633.084 0.0035494238 -0.2707021 -0.0050161285 Loop time of 9.32e-07 on 1 procs for 0 steps with 60 atoms 214.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.32e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36168 ave 36168 max 36168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36168 Ave neighs/atom = 602.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3662.2457646279331129 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 -4.3057576685496101732 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3057576685496101732 4.3057576685496101732 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3057576685496101732 4.3057576685496101732 y final -2.4859186056105517793 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3057576685496101732 4.3057576685496101732 y final -2.4859186056105517793 2.4859186056105517793 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3057576685496101732 4.3057576685496101732 y final -2.4859186056105517793 2.4859186056105517793 z final -6.7077316749625666148 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3057576685496101732 4.3057576685496101732 y final -2.4859186056105517793 2.4859186056105517793 z final -6.7077316749625666148 6.7077316749625666148 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3057576685496101732 4.3057576685496101732 y final -2.4859186056105517793 2.4859186056105517793 z final -6.7077316749625666148 6.7077316749625666148 xy final -2.0274101191787611177e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3057576685496101732 4.3057576685496101732 y final -2.4859186056105517793 2.4859186056105517793 z final -6.7077316749625666148 6.7077316749625666148 xy final -2.0274101191787611177e-08 xz final -3.4200362190776539294e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3057576685496101732 4.3057576685496101732 y final -2.4859186056105517793 2.4859186056105517793 z final -6.7077316749625666148 6.7077316749625666148 xy final -2.0274101191787611177e-08 xz final -3.4200362190776539294e-07 yz final 4.7703033767984670467e-09 remap Changing box ... triclinic box = (-4.3057577 -2.4852967 -6.7060535) to (4.3057577 2.4852967 6.7060535) with tilt (-2.0269029e-08 -3.4191806e-07 4.7691099e-09) triclinic box = (-4.3057577 -2.4859186 -6.7060535) to (4.3057577 2.4859186 6.7060535) with tilt (-2.0269029e-08 -3.4191806e-07 4.7691099e-09) triclinic box = (-4.3057577 -2.4859186 -6.7077317) to (4.3057577 2.4859186 6.7077317) with tilt (-2.0269029e-08 -3.4191806e-07 4.7691099e-09) triclinic box = (-4.3057577 -2.4859186 -6.7077317) to (4.3057577 2.4859186 6.7077317) with tilt (-2.0274101e-08 -3.4191806e-07 4.7691099e-09) triclinic box = (-4.3057577 -2.4859186 -6.7077317) to (4.3057577 2.4859186 6.7077317) with tilt (-2.0274101e-08 -3.4200362e-07 4.7691099e-09) triclinic box = (-4.3057577 -2.4859186 -6.7077317) to (4.3057577 2.4859186 6.7077317) with tilt (-2.0274101e-08 -3.4200362e-07 4.7703034e-09) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30841068 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020084802 estimated relative force accuracy = 6.0484786e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 212 0.008034602 -10.3235 -2371.6624 -2360.7288 9969.1326 0.011846956 -0.27553477 -0.0048796337 -238.06557 -2340.6488 -2329.8582 9838.7689 0.011692037 -0.27193167 -0.004815824 Loop time of 7.42e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36132 ave 36132 max 36132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36132 Ave neighs/atom = 602.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1722.7539725163394451 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 -4.3068349159022627504 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3068349159022627504 4.3068349159022627504 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3068349159022627504 4.3068349159022627504 y final -2.4865405517215379838 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3068349159022627504 4.3068349159022627504 y final -2.4865405517215379838 2.4865405517215379838 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3068349159022627504 4.3068349159022627504 y final -2.4865405517215379838 2.4865405517215379838 z final -6.7094098665249797264 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3068349159022627504 4.3068349159022627504 y final -2.4865405517215379838 2.4865405517215379838 z final -6.7094098665249797264 6.7094098665249797264 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3068349159022627504 4.3068349159022627504 y final -2.4865405517215379838 2.4865405517215379838 z final -6.7094098665249797264 6.7094098665249797264 xy final -2.0279173521332719849e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3068349159022627504 4.3068349159022627504 y final -2.4865405517215379838 2.4865405517215379838 z final -6.7094098665249797264 6.7094098665249797264 xy final -2.0279173521332719849e-08 xz final -3.4208918698705186089e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3068349159022627504 4.3068349159022627504 y final -2.4865405517215379838 2.4865405517215379838 z final -6.7094098665249797264 6.7094098665249797264 xy final -2.0279173521332719849e-08 xz final -3.4208918698705186089e-07 yz final 4.7714968477458771441e-09 remap Changing box ... triclinic box = (-4.3068349 -2.4859186 -6.7077317) to (4.3068349 2.4859186 6.7077317) with tilt (-2.0274101e-08 -3.4200362e-07 4.7703034e-09) triclinic box = (-4.3068349 -2.4865406 -6.7077317) to (4.3068349 2.4865406 6.7077317) with tilt (-2.0274101e-08 -3.4200362e-07 4.7703034e-09) triclinic box = (-4.3068349 -2.4865406 -6.7094099) to (4.3068349 2.4865406 6.7094099) with tilt (-2.0274101e-08 -3.4200362e-07 4.7703034e-09) triclinic box = (-4.3068349 -2.4865406 -6.7094099) to (4.3068349 2.4865406 6.7094099) with tilt (-2.0279174e-08 -3.4200362e-07 4.7703034e-09) triclinic box = (-4.3068349 -2.4865406 -6.7094099) to (4.3068349 2.4865406 6.7094099) with tilt (-2.0279174e-08 -3.4208919e-07 4.7703034e-09) triclinic box = (-4.3068349 -2.4865406 -6.7094099) to (4.3068349 2.4865406 6.7094099) with tilt (-2.0279174e-08 -3.4208919e-07 4.7714968e-09) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30839956 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020093218 estimated relative force accuracy = 6.051013e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 212 0.0056014945 -10.323503 -4397.9504 -4387.0238 8161.2179 0.0011640177 -0.28656735 -0.0011746912 -238.06564 -4340.4396 -4329.6559 8054.4958 0.0011487962 -0.28281999 -0.0011593301 Loop time of 6.61e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36132 ave 36132 max 36132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36132 Ave neighs/atom = 602.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 205.19986661103223469 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 -4.3079121632549144394 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3079121632549144394 4.3079121632549144394 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3079121632549144394 4.3079121632549144394 y final -2.4871624978325237443 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3079121632549144394 4.3079121632549144394 y final -2.4871624978325237443 2.4871624978325237443 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3079121632549144394 4.3079121632549144394 y final -2.4871624978325237443 2.4871624978325237443 z final -6.7110880580873919499 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3079121632549144394 4.3079121632549144394 y final -2.4871624978325237443 2.4871624978325237443 z final -6.7110880580873919499 6.7110880580873919499 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3079121632549144394 4.3079121632549144394 y final -2.4871624978325237443 2.4871624978325237443 z final -6.7110880580873919499 6.7110880580873919499 xy final -2.0284245850877825212e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3079121632549144394 4.3079121632549144394 y final -2.4871624978325237443 2.4871624978325237443 z final -6.7110880580873919499 6.7110880580873919499 xy final -2.0284245850877825212e-08 xz final -3.4217475206633822297e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3079121632549144394 4.3079121632549144394 y final -2.4871624978325237443 2.4871624978325237443 z final -6.7110880580873919499 6.7110880580873919499 xy final -2.0284245850877825212e-08 xz final -3.4217475206633822297e-07 yz final 4.7726903186932872416e-09 remap Changing box ... triclinic box = (-4.3079122 -2.4865406 -6.7094099) to (4.3079122 2.4865406 6.7094099) with tilt (-2.0279174e-08 -3.4208919e-07 4.7714968e-09) triclinic box = (-4.3079122 -2.4871625 -6.7094099) to (4.3079122 2.4871625 6.7094099) with tilt (-2.0279174e-08 -3.4208919e-07 4.7714968e-09) triclinic box = (-4.3079122 -2.4871625 -6.7110881) to (4.3079122 2.4871625 6.7110881) with tilt (-2.0279174e-08 -3.4208919e-07 4.7714968e-09) triclinic box = (-4.3079122 -2.4871625 -6.7110881) to (4.3079122 2.4871625 6.7110881) with tilt (-2.0284246e-08 -3.4208919e-07 4.7714968e-09) triclinic box = (-4.3079122 -2.4871625 -6.7110881) to (4.3079122 2.4871625 6.7110881) with tilt (-2.0284246e-08 -3.4217475e-07 4.7714968e-09) triclinic box = (-4.3079122 -2.4871625 -6.7110881) to (4.3079122 2.4871625 6.7110881) with tilt (-2.0284246e-08 -3.4217475e-07 4.7726903e-09) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30838844 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020101645 estimated relative force accuracy = 6.0535507e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 212 0.0031741697 -10.323492 -6413.71 -6402.8128 6361.7303 -0.0025480041 -0.28882103 -0.00025381391 -238.06539 -6329.8396 -6319.0849 6278.5397 -0.0025146846 -0.28504419 -0.00025049485 Loop time of 7.71e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36132 ave 36132 max 36132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36132 Ave neighs/atom = 602.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3089894106075661284 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3089894106075661284 4.3089894106075661284 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3089894106075661284 4.3089894106075661284 y final -2.4877844439435095047 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3089894106075661284 4.3089894106075661284 y final -2.4877844439435095047 2.4877844439435095047 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3089894106075661284 4.3089894106075661284 y final -2.4877844439435095047 2.4877844439435095047 z final -6.7127662496498041733 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3089894106075661284 4.3089894106075661284 y final -2.4877844439435095047 2.4877844439435095047 z final -6.7127662496498041733 6.7127662496498041733 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3089894106075661284 4.3089894106075661284 y final -2.4877844439435095047 2.4877844439435095047 z final -6.7127662496498041733 6.7127662496498041733 xy final -2.0289318180422930575e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3089894106075661284 4.3089894106075661284 y final -2.4877844439435095047 2.4877844439435095047 z final -6.7127662496498041733 6.7127662496498041733 xy final -2.0289318180422930575e-08 xz final -3.4226031714562463798e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3089894106075661284 4.3089894106075661284 y final -2.4877844439435095047 2.4877844439435095047 z final -6.7127662496498041733 6.7127662496498041733 xy final -2.0289318180422930575e-08 xz final -3.4226031714562463798e-07 yz final 4.773883789640697339e-09 remap Changing box ... triclinic box = (-4.3089894 -2.4871625 -6.7110881) to (4.3089894 2.4871625 6.7110881) with tilt (-2.0284246e-08 -3.4217475e-07 4.7726903e-09) triclinic box = (-4.3089894 -2.4877844 -6.7110881) to (4.3089894 2.4877844 6.7110881) with tilt (-2.0284246e-08 -3.4217475e-07 4.7726903e-09) triclinic box = (-4.3089894 -2.4877844 -6.7127662) to (4.3089894 2.4877844 6.7127662) with tilt (-2.0284246e-08 -3.4217475e-07 4.7726903e-09) triclinic box = (-4.3089894 -2.4877844 -6.7127662) to (4.3089894 2.4877844 6.7127662) with tilt (-2.0289318e-08 -3.4217475e-07 4.7726903e-09) triclinic box = (-4.3089894 -2.4877844 -6.7127662) to (4.3089894 2.4877844 6.7127662) with tilt (-2.0289318e-08 -3.4226032e-07 4.7726903e-09) triclinic box = (-4.3089894 -2.4877844 -6.7127662) to (4.3089894 2.4877844 6.7127662) with tilt (-2.0289318e-08 -3.4226032e-07 4.7738838e-09) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30837732 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020110083 estimated relative force accuracy = 6.0560917e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 212 0.0021153229 -10.323474 -8419.5282 -8408.6628 4572.6637 -0.0002841491 -0.28621791 -0.0049725215 -238.06497 -8309.4283 -8298.7049 4512.8682 -0.00028043336 -0.28247512 -0.0049074972 Loop time of 7.61e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36132 ave 36132 max 36132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36132 Ave neighs/atom = 602.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3100666579602187056 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3100666579602187056 4.3100666579602187056 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3100666579602187056 4.3100666579602187056 y final -2.4884063900544957093 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3100666579602187056 4.3100666579602187056 y final -2.4884063900544957093 2.4884063900544957093 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3100666579602187056 4.3100666579602187056 y final -2.4884063900544957093 2.4884063900544957093 z final -6.7144444412122172849 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3100666579602187056 4.3100666579602187056 y final -2.4884063900544957093 2.4884063900544957093 z final -6.7144444412122172849 6.7144444412122172849 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3100666579602187056 4.3100666579602187056 y final -2.4884063900544957093 2.4884063900544957093 z final -6.7144444412122172849 6.7144444412122172849 xy final -2.0294390509968039246e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3100666579602187056 4.3100666579602187056 y final -2.4884063900544957093 2.4884063900544957093 z final -6.7144444412122172849 6.7144444412122172849 xy final -2.0294390509968039246e-08 xz final -3.4234588222491105299e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3100666579602187056 4.3100666579602187056 y final -2.4884063900544957093 2.4884063900544957093 z final -6.7144444412122172849 6.7144444412122172849 xy final -2.0294390509968039246e-08 xz final -3.4234588222491105299e-07 yz final 4.7750772605881082635e-09 remap Changing box ... triclinic box = (-4.3100667 -2.4877844 -6.7127662) to (4.3100667 2.4877844 6.7127662) with tilt (-2.0289318e-08 -3.4226032e-07 4.7738838e-09) triclinic box = (-4.3100667 -2.4884064 -6.7127662) to (4.3100667 2.4884064 6.7127662) with tilt (-2.0289318e-08 -3.4226032e-07 4.7738838e-09) triclinic box = (-4.3100667 -2.4884064 -6.7144444) to (4.3100667 2.4884064 6.7144444) with tilt (-2.0289318e-08 -3.4226032e-07 4.7738838e-09) triclinic box = (-4.3100667 -2.4884064 -6.7144444) to (4.3100667 2.4884064 6.7144444) with tilt (-2.0294391e-08 -3.4226032e-07 4.7738838e-09) triclinic box = (-4.3100667 -2.4884064 -6.7144444) to (4.3100667 2.4884064 6.7144444) with tilt (-2.0294391e-08 -3.4234588e-07 4.7738838e-09) triclinic box = (-4.3100667 -2.4884064 -6.7144444) to (4.3100667 2.4884064 6.7144444) with tilt (-2.0294391e-08 -3.4234588e-07 4.7750773e-09) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3083662 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020118531 estimated relative force accuracy = 6.0586359e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 212 0.0038251339 -10.323457 -10415.387 -10404.517 2791.1987 0.0036264787 -0.28698244 0.0033696285 -238.06457 -10279.188 -10268.459 2754.6989 0.0035790562 -0.28322965 0.0033255648 Loop time of 7.61e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36132 ave 36132 max 36132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36132 Ave neighs/atom = 602.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3111439053128695065 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3111439053128695065 4.3111439053128695065 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3111439053128695065 4.3111439053128695065 y final -2.4890283361654810257 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3111439053128695065 4.3111439053128695065 y final -2.4890283361654810257 2.4890283361654810257 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3111439053128695065 4.3111439053128695065 y final -2.4890283361654810257 2.4890283361654810257 z final -6.7161226327746286202 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3111439053128695065 4.3111439053128695065 y final -2.4890283361654810257 2.4890283361654810257 z final -6.7161226327746286202 6.7161226327746286202 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3111439053128695065 4.3111439053128695065 y final -2.4890283361654810257 2.4890283361654810257 z final -6.7161226327746286202 6.7161226327746286202 xy final -2.0299462839513141301e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3111439053128695065 4.3111439053128695065 y final -2.4890283361654810257 2.4890283361654810257 z final -6.7161226327746286202 6.7161226327746286202 xy final -2.0299462839513141301e-08 xz final -3.4243144730419741507e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3111439053128695065 4.3111439053128695065 y final -2.4890283361654810257 2.4890283361654810257 z final -6.7161226327746286202 6.7161226327746286202 xy final -2.0299462839513141301e-08 xz final -3.4243144730419741507e-07 yz final 4.7762707315355175338e-09 remap Changing box ... triclinic box = (-4.3111439 -2.4884064 -6.7144444) to (4.3111439 2.4884064 6.7144444) with tilt (-2.0294391e-08 -3.4234588e-07 4.7750773e-09) triclinic box = (-4.3111439 -2.4890283 -6.7144444) to (4.3111439 2.4890283 6.7144444) with tilt (-2.0294391e-08 -3.4234588e-07 4.7750773e-09) triclinic box = (-4.3111439 -2.4890283 -6.7161226) to (4.3111439 2.4890283 6.7161226) with tilt (-2.0294391e-08 -3.4234588e-07 4.7750773e-09) triclinic box = (-4.3111439 -2.4890283 -6.7161226) to (4.3111439 2.4890283 6.7161226) with tilt (-2.0299463e-08 -3.4234588e-07 4.7750773e-09) triclinic box = (-4.3111439 -2.4890283 -6.7161226) to (4.3111439 2.4890283 6.7161226) with tilt (-2.0299463e-08 -3.4243145e-07 4.7750773e-09) triclinic box = (-4.3111439 -2.4890283 -6.7161226) to (4.3111439 2.4890283 6.7161226) with tilt (-2.0299463e-08 -3.4243145e-07 4.7762707e-09) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30835508 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020126991 estimated relative force accuracy = 6.0611835e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 212 0.0055384838 -10.323427 -12400.953 -12390.114 1020.1053 0.010972988 -0.29057572 -0.00095269579 -238.06389 -12238.789 -12228.092 1006.7656 0.010829497 -0.28677594 -0.00094023764 Loop time of 8.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36060 ave 36060 max 36060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36060 Ave neighs/atom = 601 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3122211526655220837 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3122211526655220837 4.3122211526655220837 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3122211526655220837 4.3122211526655220837 y final -2.4896502822764672302 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3122211526655220837 4.3122211526655220837 y final -2.4896502822764672302 2.4896502822764672302 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3122211526655220837 4.3122211526655220837 y final -2.4896502822764672302 2.4896502822764672302 z final -6.7178008243370417318 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3122211526655220837 4.3122211526655220837 y final -2.4896502822764672302 2.4896502822764672302 z final -6.7178008243370417318 6.7178008243370417318 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3122211526655220837 4.3122211526655220837 y final -2.4896502822764672302 2.4896502822764672302 z final -6.7178008243370417318 6.7178008243370417318 xy final -2.0304535169058249972e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3122211526655220837 4.3122211526655220837 y final -2.4896502822764672302 2.4896502822764672302 z final -6.7178008243370417318 6.7178008243370417318 xy final -2.0304535169058249972e-08 xz final -3.4251701238348388302e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3122211526655220837 4.3122211526655220837 y final -2.4896502822764672302 2.4896502822764672302 z final -6.7178008243370417318 6.7178008243370417318 xy final -2.0304535169058249972e-08 xz final -3.4251701238348388302e-07 yz final 4.7774642024829276312e-09 remap Changing box ... triclinic box = (-4.3122212 -2.4890283 -6.7161226) to (4.3122212 2.4890283 6.7161226) with tilt (-2.0299463e-08 -3.4243145e-07 4.7762707e-09) triclinic box = (-4.3122212 -2.4896503 -6.7161226) to (4.3122212 2.4896503 6.7161226) with tilt (-2.0299463e-08 -3.4243145e-07 4.7762707e-09) triclinic box = (-4.3122212 -2.4896503 -6.7178008) to (4.3122212 2.4896503 6.7178008) with tilt (-2.0299463e-08 -3.4243145e-07 4.7762707e-09) triclinic box = (-4.3122212 -2.4896503 -6.7178008) to (4.3122212 2.4896503 6.7178008) with tilt (-2.0304535e-08 -3.4243145e-07 4.7762707e-09) triclinic box = (-4.3122212 -2.4896503 -6.7178008) to (4.3122212 2.4896503 6.7178008) with tilt (-2.0304535e-08 -3.4251701e-07 4.7762707e-09) triclinic box = (-4.3122212 -2.4896503 -6.7178008) to (4.3122212 2.4896503 6.7178008) with tilt (-2.0304535e-08 -3.4251701e-07 4.7774642e-09) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30834396 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020135461 estimated relative force accuracy = 6.0637344e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 212 0.0072452665 -10.323384 -14375.461 -14364.645 -741.51494 0.003867048 -0.29312329 -0.00022139058 -238.0629 -14187.477 -14176.802 -731.81835 0.0038164796 -0.28929019 -0.00021849551 Loop time of 7.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36060 ave 36060 max 36060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36060 Ave neighs/atom = 601 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3132984000181728845 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3132984000181728845 4.3132984000181728845 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3132984000181728845 4.3132984000181728845 y final -2.4902722283874525466 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3132984000181728845 4.3132984000181728845 y final -2.4902722283874525466 2.4902722283874525466 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3132984000181728845 4.3132984000181728845 y final -2.4902722283874525466 2.4902722283874525466 z final -6.7194790158994530671 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3132984000181728845 4.3132984000181728845 y final -2.4902722283874525466 2.4902722283874525466 z final -6.7194790158994530671 6.7194790158994530671 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3132984000181728845 4.3132984000181728845 y final -2.4902722283874525466 2.4902722283874525466 z final -6.7194790158994530671 6.7194790158994530671 xy final -2.0309607498603352026e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3132984000181728845 4.3132984000181728845 y final -2.4902722283874525466 2.4902722283874525466 z final -6.7194790158994530671 6.7194790158994530671 xy final -2.0309607498603352026e-08 xz final -3.426025774627702451e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3132984000181728845 4.3132984000181728845 y final -2.4902722283874525466 2.4902722283874525466 z final -6.7194790158994530671 6.7194790158994530671 xy final -2.0309607498603352026e-08 xz final -3.426025774627702451e-07 yz final 4.7786576734303377286e-09 remap Changing box ... triclinic box = (-4.3132984 -2.4896503 -6.7178008) to (4.3132984 2.4896503 6.7178008) with tilt (-2.0304535e-08 -3.4251701e-07 4.7774642e-09) triclinic box = (-4.3132984 -2.4902722 -6.7178008) to (4.3132984 2.4902722 6.7178008) with tilt (-2.0304535e-08 -3.4251701e-07 4.7774642e-09) triclinic box = (-4.3132984 -2.4902722 -6.719479) to (4.3132984 2.4902722 6.719479) with tilt (-2.0304535e-08 -3.4251701e-07 4.7774642e-09) triclinic box = (-4.3132984 -2.4902722 -6.719479) to (4.3132984 2.4902722 6.719479) with tilt (-2.0309607e-08 -3.4251701e-07 4.7774642e-09) triclinic box = (-4.3132984 -2.4902722 -6.719479) to (4.3132984 2.4902722 6.719479) with tilt (-2.0309607e-08 -3.4260258e-07 4.7774642e-09) triclinic box = (-4.3132984 -2.4902722 -6.719479) to (4.3132984 2.4902722 6.719479) with tilt (-2.0309607e-08 -3.4260258e-07 4.7786577e-09) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30833284 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020143943 estimated relative force accuracy = 6.0662885e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 212 0.0089478329 -10.323333 -16339.992 -16329.181 -2493.3053 0.0074558973 -0.30292085 0.0025830565 -238.06172 -16126.319 -16115.649 -2460.701 0.0073583985 -0.29895964 0.0025492786 Loop time of 8.82e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36060 ave 36060 max 36060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36060 Ave neighs/atom = 601 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3143756473708254617 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3143756473708254617 4.3143756473708254617 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3143756473708254617 4.3143756473708254617 y final -2.4908941744984387512 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3143756473708254617 4.3143756473708254617 y final -2.4908941744984387512 2.4908941744984387512 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3143756473708254617 4.3143756473708254617 y final -2.4908941744984387512 2.4908941744984387512 z final -6.7211572074618661787 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3143756473708254617 4.3143756473708254617 y final -2.4908941744984387512 2.4908941744984387512 z final -6.7211572074618661787 6.7211572074618661787 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3143756473708254617 4.3143756473708254617 y final -2.4908941744984387512 2.4908941744984387512 z final -6.7211572074618661787 6.7211572074618661787 xy final -2.0314679828148457389e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3143756473708254617 4.3143756473708254617 y final -2.4908941744984387512 2.4908941744984387512 z final -6.7211572074618661787 6.7211572074618661787 xy final -2.0314679828148457389e-08 xz final -3.4268814254205666011e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3143756473708254617 4.3143756473708254617 y final -2.4908941744984387512 2.4908941744984387512 z final -6.7211572074618661787 6.7211572074618661787 xy final -2.0314679828148457389e-08 xz final -3.4268814254205666011e-07 yz final 4.779851144377747826e-09 remap Changing box ... triclinic box = (-4.3143756 -2.4902722 -6.719479) to (4.3143756 2.4902722 6.719479) with tilt (-2.0309607e-08 -3.4260258e-07 4.7786577e-09) triclinic box = (-4.3143756 -2.4908942 -6.719479) to (4.3143756 2.4908942 6.719479) with tilt (-2.0309607e-08 -3.4260258e-07 4.7786577e-09) triclinic box = (-4.3143756 -2.4908942 -6.7211572) to (4.3143756 2.4908942 6.7211572) with tilt (-2.0309607e-08 -3.4260258e-07 4.7786577e-09) triclinic box = (-4.3143756 -2.4908942 -6.7211572) to (4.3143756 2.4908942 6.7211572) with tilt (-2.031468e-08 -3.4260258e-07 4.7786577e-09) triclinic box = (-4.3143756 -2.4908942 -6.7211572) to (4.3143756 2.4908942 6.7211572) with tilt (-2.031468e-08 -3.4268814e-07 4.7786577e-09) triclinic box = (-4.3143756 -2.4908942 -6.7211572) to (4.3143756 2.4908942 6.7211572) with tilt (-2.031468e-08 -3.4268814e-07 4.7798511e-09) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30832172 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020152435 estimated relative force accuracy = 6.0688459e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 212 0.011224471 -10.323281 -18294.801 -18284.01 -4237.482 0.0029370138 -0.30018346 -0.0015730688 -238.06051 -18055.564 -18044.915 -4182.0696 0.0028986073 -0.29625805 -0.0015524982 Loop time of 8.11e-07 on 1 procs for 0 steps with 60 atoms 369.9% 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 | | 8.11e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36060 ave 36060 max 36060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36060 Ave neighs/atom = 601 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3154528947234780389 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3154528947234780389 4.3154528947234780389 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3154528947234780389 4.3154528947234780389 y final -2.4915161206094249557 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3154528947234780389 4.3154528947234780389 y final -2.4915161206094249557 2.4915161206094249557 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3154528947234780389 4.3154528947234780389 y final -2.4915161206094249557 2.4915161206094249557 z final -6.7228353990242792904 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3154528947234780389 4.3154528947234780389 y final -2.4915161206094249557 2.4915161206094249557 z final -6.7228353990242792904 6.7228353990242792904 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3154528947234780389 4.3154528947234780389 y final -2.4915161206094249557 2.4915161206094249557 z final -6.7228353990242792904 6.7228353990242792904 xy final -2.0319752157693566061e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3154528947234780389 4.3154528947234780389 y final -2.4915161206094249557 2.4915161206094249557 z final -6.7228353990242792904 6.7228353990242792904 xy final -2.0319752157693566061e-08 xz final -3.4277370762134307512e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3154528947234780389 4.3154528947234780389 y final -2.4915161206094249557 2.4915161206094249557 z final -6.7228353990242792904 6.7228353990242792904 xy final -2.0319752157693566061e-08 xz final -3.4277370762134307512e-07 yz final 4.7810446153251587506e-09 remap Changing box ... triclinic box = (-4.3154529 -2.4908942 -6.7211572) to (4.3154529 2.4908942 6.7211572) with tilt (-2.031468e-08 -3.4268814e-07 4.7798511e-09) triclinic box = (-4.3154529 -2.4915161 -6.7211572) to (4.3154529 2.4915161 6.7211572) with tilt (-2.031468e-08 -3.4268814e-07 4.7798511e-09) triclinic box = (-4.3154529 -2.4915161 -6.7228354) to (4.3154529 2.4915161 6.7228354) with tilt (-2.031468e-08 -3.4268814e-07 4.7798511e-09) triclinic box = (-4.3154529 -2.4915161 -6.7228354) to (4.3154529 2.4915161 6.7228354) with tilt (-2.0319752e-08 -3.4268814e-07 4.7798511e-09) triclinic box = (-4.3154529 -2.4915161 -6.7228354) to (4.3154529 2.4915161 6.7228354) with tilt (-2.0319752e-08 -3.4277371e-07 4.7798511e-09) triclinic box = (-4.3154529 -2.4915161 -6.7228354) to (4.3154529 2.4915161 6.7228354) with tilt (-2.0319752e-08 -3.4277371e-07 4.7810446e-09) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30831061 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020160938 estimated relative force accuracy = 6.0714067e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 212 0.013580031 -10.323214 -20239.344 -20228.598 -5971.7457 0.016797954 -0.30523722 -0.0029536239 -238.05898 -19974.679 -19964.074 -5893.6548 0.016578292 -0.30124571 -0.0029150001 Loop time of 8.02e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35988 ave 35988 max 35988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35988 Ave neighs/atom = 599.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3165301420761288398 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3165301420761288398 4.3165301420761288398 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3165301420761288398 4.3165301420761288398 y final -2.4921380667204102721 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3165301420761288398 4.3165301420761288398 y final -2.4921380667204102721 2.4921380667204102721 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3165301420761288398 4.3165301420761288398 y final -2.4921380667204102721 2.4921380667204102721 z final -6.7245135905866906256 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3165301420761288398 4.3165301420761288398 y final -2.4921380667204102721 2.4921380667204102721 z final -6.7245135905866906256 6.7245135905866906256 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3165301420761288398 4.3165301420761288398 y final -2.4921380667204102721 2.4921380667204102721 z final -6.7245135905866906256 6.7245135905866906256 xy final -2.0324824487238668115e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3165301420761288398 4.3165301420761288398 y final -2.4921380667204102721 2.4921380667204102721 z final -6.7245135905866906256 6.7245135905866906256 xy final -2.0324824487238668115e-08 xz final -3.428592727006294372e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3165301420761288398 4.3165301420761288398 y final -2.4921380667204102721 2.4921380667204102721 z final -6.7245135905866906256 6.7245135905866906256 xy final -2.0324824487238668115e-08 xz final -3.428592727006294372e-07 yz final 4.7822380862725680208e-09 remap Changing box ... triclinic box = (-4.3165301 -2.4915161 -6.7228354) to (4.3165301 2.4915161 6.7228354) with tilt (-2.0319752e-08 -3.4277371e-07 4.7810446e-09) triclinic box = (-4.3165301 -2.4921381 -6.7228354) to (4.3165301 2.4921381 6.7228354) with tilt (-2.0319752e-08 -3.4277371e-07 4.7810446e-09) triclinic box = (-4.3165301 -2.4921381 -6.7245136) to (4.3165301 2.4921381 6.7245136) with tilt (-2.0319752e-08 -3.4277371e-07 4.7810446e-09) triclinic box = (-4.3165301 -2.4921381 -6.7245136) to (4.3165301 2.4921381 6.7245136) with tilt (-2.0324824e-08 -3.4277371e-07 4.7810446e-09) triclinic box = (-4.3165301 -2.4921381 -6.7245136) to (4.3165301 2.4921381 6.7245136) with tilt (-2.0324824e-08 -3.4285927e-07 4.7810446e-09) triclinic box = (-4.3165301 -2.4921381 -6.7245136) to (4.3165301 2.4921381 6.7245136) with tilt (-2.0324824e-08 -3.4285927e-07 4.7822381e-09) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30829949 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020169452 estimated relative force accuracy = 6.0739707e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 212 0.015923515 -10.323139 -22173.703 -22162.943 -7697.19 0.0047749398 -0.30828697 7.7219348e-05 -238.05725 -21883.744 -21873.124 -7596.5359 0.0047124991 -0.30425558 7.6209571e-05 Loop time of 8.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35988 ave 35988 max 35988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35988 Ave neighs/atom = 599.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.317607389428781417 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.317607389428781417 4.317607389428781417 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.317607389428781417 4.317607389428781417 y final -2.4927600128313964767 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.317607389428781417 4.317607389428781417 y final -2.4927600128313964767 2.4927600128313964767 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.317607389428781417 4.317607389428781417 y final -2.4927600128313964767 2.4927600128313964767 z final -6.7261917821491037373 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.317607389428781417 4.317607389428781417 y final -2.4927600128313964767 2.4927600128313964767 z final -6.7261917821491037373 6.7261917821491037373 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.317607389428781417 4.317607389428781417 y final -2.4927600128313964767 2.4927600128313964767 z final -6.7261917821491037373 6.7261917821491037373 xy final -2.0329896816783776787e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.317607389428781417 4.317607389428781417 y final -2.4927600128313964767 2.4927600128313964767 z final -6.7261917821491037373 6.7261917821491037373 xy final -2.0329896816783776787e-08 xz final -3.4294483777991590515e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.317607389428781417 4.317607389428781417 y final -2.4927600128313964767 2.4927600128313964767 z final -6.7261917821491037373 6.7261917821491037373 xy final -2.0329896816783776787e-08 xz final -3.4294483777991590515e-07 yz final 4.7834315572199789454e-09 remap Changing box ... triclinic box = (-4.3176074 -2.4921381 -6.7245136) to (4.3176074 2.4921381 6.7245136) with tilt (-2.0324824e-08 -3.4285927e-07 4.7822381e-09) triclinic box = (-4.3176074 -2.49276 -6.7245136) to (4.3176074 2.49276 6.7245136) with tilt (-2.0324824e-08 -3.4285927e-07 4.7822381e-09) triclinic box = (-4.3176074 -2.49276 -6.7261918) to (4.3176074 2.49276 6.7261918) with tilt (-2.0324824e-08 -3.4285927e-07 4.7822381e-09) triclinic box = (-4.3176074 -2.49276 -6.7261918) to (4.3176074 2.49276 6.7261918) with tilt (-2.0329897e-08 -3.4285927e-07 4.7822381e-09) triclinic box = (-4.3176074 -2.49276 -6.7261918) to (4.3176074 2.49276 6.7261918) with tilt (-2.0329897e-08 -3.4294484e-07 4.7822381e-09) triclinic box = (-4.3176074 -2.49276 -6.7261918) to (4.3176074 2.49276 6.7261918) with tilt (-2.0329897e-08 -3.4294484e-07 4.7834316e-09) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30642079 grid = 15 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023226625 estimated relative force accuracy = 6.9946291e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16632 4320 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.77 | 7.77 | 7.77 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 212 0.018260325 -10.323052 -24096.383 -24085.655 -9409.5068 0.0067008483 -0.30741479 0.00010195942 -238.05524 -23781.281 -23770.694 -9286.4612 0.006613223 -0.30339481 0.00010062612 Loop time of 7.52e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35988 ave 35988 max 35988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35988 Ave neighs/atom = 599.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.318684636781433106 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.318684636781433106 4.318684636781433106 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.318684636781433106 4.318684636781433106 y final -2.4933819589423826812 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.318684636781433106 4.318684636781433106 y final -2.4933819589423826812 2.4933819589423826812 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.318684636781433106 4.318684636781433106 y final -2.4933819589423826812 2.4933819589423826812 z final -6.7278699737115168489 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.318684636781433106 4.318684636781433106 y final -2.4933819589423826812 2.4933819589423826812 z final -6.7278699737115168489 6.7278699737115168489 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.318684636781433106 4.318684636781433106 y final -2.4933819589423826812 2.4933819589423826812 z final -6.7278699737115168489 6.7278699737115168489 xy final -2.0334969146328885458e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.318684636781433106 4.318684636781433106 y final -2.4933819589423826812 2.4933819589423826812 z final -6.7278699737115168489 6.7278699737115168489 xy final -2.0334969146328885458e-08 xz final -3.4303040285920232016e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.318684636781433106 4.318684636781433106 y final -2.4933819589423826812 2.4933819589423826812 z final -6.7278699737115168489 6.7278699737115168489 xy final -2.0334969146328885458e-08 xz final -3.4303040285920232016e-07 yz final 4.7846250281673890428e-09 remap Changing box ... triclinic box = (-4.3186846 -2.49276 -6.7261918) to (4.3186846 2.49276 6.7261918) with tilt (-2.0329897e-08 -3.4294484e-07 4.7834316e-09) triclinic box = (-4.3186846 -2.493382 -6.7261918) to (4.3186846 2.493382 6.7261918) with tilt (-2.0329897e-08 -3.4294484e-07 4.7834316e-09) triclinic box = (-4.3186846 -2.493382 -6.72787) to (4.3186846 2.493382 6.72787) with tilt (-2.0329897e-08 -3.4294484e-07 4.7834316e-09) triclinic box = (-4.3186846 -2.493382 -6.72787) to (4.3186846 2.493382 6.72787) with tilt (-2.0334969e-08 -3.4294484e-07 4.7834316e-09) triclinic box = (-4.3186846 -2.493382 -6.72787) to (4.3186846 2.493382 6.72787) with tilt (-2.0334969e-08 -3.430304e-07 4.7834316e-09) triclinic box = (-4.3186846 -2.493382 -6.72787) to (4.3186846 2.493382 6.72787) with tilt (-2.0334969e-08 -3.430304e-07 4.784625e-09) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30827725 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020186513 estimated relative force accuracy = 6.0791085e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 212 0.020586802 -10.322962 -26011.62 -26000.929 -11117.889 0.002910957 -0.31030758 0.0044390274 -238.05317 -25671.473 -25660.922 -10972.503 0.0028728912 -0.30624977 0.0043809794 Loop time of 7.51e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35988 ave 35988 max 35988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35988 Ave neighs/atom = 599.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3197618841340847951 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3197618841340847951 4.3197618841340847951 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3197618841340847951 4.3197618841340847951 y final -2.4940039050533679976 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3197618841340847951 4.3197618841340847951 y final -2.4940039050533679976 2.4940039050533679976 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3197618841340847951 4.3197618841340847951 y final -2.4940039050533679976 2.4940039050533679976 z final -6.7295481652739281841 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3197618841340847951 4.3197618841340847951 y final -2.4940039050533679976 2.4940039050533679976 z final -6.7295481652739281841 6.7295481652739281841 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3197618841340847951 4.3197618841340847951 y final -2.4940039050533679976 2.4940039050533679976 z final -6.7295481652739281841 6.7295481652739281841 xy final -2.0340041475873987512e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3197618841340847951 4.3197618841340847951 y final -2.4940039050533679976 2.4940039050533679976 z final -6.7295481652739281841 6.7295481652739281841 xy final -2.0340041475873987512e-08 xz final -3.4311596793848868224e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3197618841340847951 4.3197618841340847951 y final -2.4940039050533679976 2.4940039050533679976 z final -6.7295481652739281841 6.7295481652739281841 xy final -2.0340041475873987512e-08 xz final -3.4311596793848868224e-07 yz final 4.7858184991147991402e-09 remap Changing box ... triclinic box = (-4.3197619 -2.493382 -6.72787) to (4.3197619 2.493382 6.72787) with tilt (-2.0334969e-08 -3.430304e-07 4.784625e-09) triclinic box = (-4.3197619 -2.4940039 -6.72787) to (4.3197619 2.4940039 6.72787) with tilt (-2.0334969e-08 -3.430304e-07 4.784625e-09) triclinic box = (-4.3197619 -2.4940039 -6.7295482) to (4.3197619 2.4940039 6.7295482) with tilt (-2.0334969e-08 -3.430304e-07 4.784625e-09) triclinic box = (-4.3197619 -2.4940039 -6.7295482) to (4.3197619 2.4940039 6.7295482) with tilt (-2.0340041e-08 -3.430304e-07 4.784625e-09) triclinic box = (-4.3197619 -2.4940039 -6.7295482) to (4.3197619 2.4940039 6.7295482) with tilt (-2.0340041e-08 -3.4311597e-07 4.784625e-09) triclinic box = (-4.3197619 -2.4940039 -6.7295482) to (4.3197619 2.4940039 6.7295482) with tilt (-2.0340041e-08 -3.4311597e-07 4.7858185e-09) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30826614 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002019506 estimated relative force accuracy = 6.0816824e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 212 0.022899496 -10.322855 -27915.498 -27904.836 -12808.108 0.0063207794 -0.3143808 0.001685557 -238.0507 -27550.454 -27539.932 -12640.619 0.0062381242 -0.31026972 0.0016635155 Loop time of 7.72e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35988 ave 35988 max 35988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35988 Ave neighs/atom = 599.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3208391314867373723 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3208391314867373723 4.3208391314867373723 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3208391314867373723 4.3208391314867373723 y final -2.4946258511643542022 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3208391314867373723 4.3208391314867373723 y final -2.4946258511643542022 2.4946258511643542022 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3208391314867373723 4.3208391314867373723 y final -2.4946258511643542022 2.4946258511643542022 z final -6.7312263568363412958 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3208391314867373723 4.3208391314867373723 y final -2.4946258511643542022 2.4946258511643542022 z final -6.7312263568363412958 6.7312263568363412958 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3208391314867373723 4.3208391314867373723 y final -2.4946258511643542022 2.4946258511643542022 z final -6.7312263568363412958 6.7312263568363412958 xy final -2.0345113805419092875e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3208391314867373723 4.3208391314867373723 y final -2.4946258511643542022 2.4946258511643542022 z final -6.7312263568363412958 6.7312263568363412958 xy final -2.0345113805419092875e-08 xz final -3.4320153301777509725e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3208391314867373723 4.3208391314867373723 y final -2.4946258511643542022 2.4946258511643542022 z final -6.7312263568363412958 6.7312263568363412958 xy final -2.0345113805419092875e-08 xz final -3.4320153301777509725e-07 yz final 4.7870119700622092376e-09 remap Changing box ... triclinic box = (-4.3208391 -2.4940039 -6.7295482) to (4.3208391 2.4940039 6.7295482) with tilt (-2.0340041e-08 -3.4311597e-07 4.7858185e-09) triclinic box = (-4.3208391 -2.4946259 -6.7295482) to (4.3208391 2.4946259 6.7295482) with tilt (-2.0340041e-08 -3.4311597e-07 4.7858185e-09) triclinic box = (-4.3208391 -2.4946259 -6.7312264) to (4.3208391 2.4946259 6.7312264) with tilt (-2.0340041e-08 -3.4311597e-07 4.7858185e-09) triclinic box = (-4.3208391 -2.4946259 -6.7312264) to (4.3208391 2.4946259 6.7312264) with tilt (-2.0345114e-08 -3.4311597e-07 4.7858185e-09) triclinic box = (-4.3208391 -2.4946259 -6.7312264) to (4.3208391 2.4946259 6.7312264) with tilt (-2.0345114e-08 -3.4320153e-07 4.7858185e-09) triclinic box = (-4.3208391 -2.4946259 -6.7312264) to (4.3208391 2.4946259 6.7312264) with tilt (-2.0345114e-08 -3.4320153e-07 4.787012e-09) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30825502 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020203618 estimated relative force accuracy = 6.0842595e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 212 0.025204686 -10.322739 -29808.747 -29798.11 -14497.285 0.011333521 -0.32195042 -0.008467627 -238.04802 -29418.946 -29408.448 -14307.708 0.011185316 -0.31774036 -0.0083568981 Loop time of 7.71e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35988 ave 35988 max 35988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35988 Ave neighs/atom = 599.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3219163788393881731 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3219163788393881731 4.3219163788393881731 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3219163788393881731 4.3219163788393881731 y final -2.4952477972753399627 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3219163788393881731 4.3219163788393881731 y final -2.4952477972753399627 2.4952477972753399627 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3219163788393881731 4.3219163788393881731 y final -2.4952477972753399627 2.4952477972753399627 z final -6.732904548398752631 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3219163788393881731 4.3219163788393881731 y final -2.4952477972753399627 2.4952477972753399627 z final -6.732904548398752631 6.732904548398752631 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3219163788393881731 4.3219163788393881731 y final -2.4952477972753399627 2.4952477972753399627 z final -6.732904548398752631 6.732904548398752631 xy final -2.0350186134964198238e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3219163788393881731 4.3219163788393881731 y final -2.4952477972753399627 2.4952477972753399627 z final -6.732904548398752631 6.732904548398752631 xy final -2.0350186134964198238e-08 xz final -3.4328709809706145933e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3219163788393881731 4.3219163788393881731 y final -2.4952477972753399627 2.4952477972753399627 z final -6.732904548398752631 6.732904548398752631 xy final -2.0350186134964198238e-08 xz final -3.4328709809706145933e-07 yz final 4.7882054410096185078e-09 remap Changing box ... triclinic box = (-4.3219164 -2.4946259 -6.7312264) to (4.3219164 2.4946259 6.7312264) with tilt (-2.0345114e-08 -3.4320153e-07 4.787012e-09) triclinic box = (-4.3219164 -2.4952478 -6.7312264) to (4.3219164 2.4952478 6.7312264) with tilt (-2.0345114e-08 -3.4320153e-07 4.787012e-09) triclinic box = (-4.3219164 -2.4952478 -6.7329045) to (4.3219164 2.4952478 6.7329045) with tilt (-2.0345114e-08 -3.4320153e-07 4.787012e-09) triclinic box = (-4.3219164 -2.4952478 -6.7329045) to (4.3219164 2.4952478 6.7329045) with tilt (-2.0350186e-08 -3.4320153e-07 4.787012e-09) triclinic box = (-4.3219164 -2.4952478 -6.7329045) to (4.3219164 2.4952478 6.7329045) with tilt (-2.0350186e-08 -3.432871e-07 4.787012e-09) triclinic box = (-4.3219164 -2.4952478 -6.7329045) to (4.3219164 2.4952478 6.7329045) with tilt (-2.0350186e-08 -3.432871e-07 4.7882054e-09) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3082439 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020212187 estimated relative force accuracy = 6.08684e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 212 0.027499726 -10.32263 -31694.579 -31683.942 -16178.654 0.011173214 -0.32234033 -0.0080180965 -238.04551 -31280.118 -31269.62 -15967.09 0.011027105 -0.31812517 -0.007913246 Loop time of 7.41e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35988 ave 35988 max 35988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35988 Ave neighs/atom = 599.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3229936261920407503 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3229936261920407503 4.3229936261920407503 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3229936261920407503 4.3229936261920407503 y final -2.4958697433863257231 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3229936261920407503 4.3229936261920407503 y final -2.4958697433863257231 2.4958697433863257231 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3229936261920407503 4.3229936261920407503 y final -2.4958697433863257231 2.4958697433863257231 z final -6.7345827399611657427 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3229936261920407503 4.3229936261920407503 y final -2.4958697433863257231 2.4958697433863257231 z final -6.7345827399611657427 6.7345827399611657427 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3229936261920407503 4.3229936261920407503 y final -2.4958697433863257231 2.4958697433863257231 z final -6.7345827399611657427 6.7345827399611657427 xy final -2.0355258464509303601e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3229936261920407503 4.3229936261920407503 y final -2.4958697433863257231 2.4958697433863257231 z final -6.7345827399611657427 6.7345827399611657427 xy final -2.0355258464509303601e-08 xz final -3.4337266317634792728e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3229936261920407503 4.3229936261920407503 y final -2.4958697433863257231 2.4958697433863257231 z final -6.7345827399611657427 6.7345827399611657427 xy final -2.0355258464509303601e-08 xz final -3.4337266317634792728e-07 yz final 4.7893989119570294324e-09 remap Changing box ... triclinic box = (-4.3229936 -2.4952478 -6.7329045) to (4.3229936 2.4952478 6.7329045) with tilt (-2.0350186e-08 -3.432871e-07 4.7882054e-09) triclinic box = (-4.3229936 -2.4958697 -6.7329045) to (4.3229936 2.4958697 6.7329045) with tilt (-2.0350186e-08 -3.432871e-07 4.7882054e-09) triclinic box = (-4.3229936 -2.4958697 -6.7345827) to (4.3229936 2.4958697 6.7345827) with tilt (-2.0350186e-08 -3.432871e-07 4.7882054e-09) triclinic box = (-4.3229936 -2.4958697 -6.7345827) to (4.3229936 2.4958697 6.7345827) with tilt (-2.0355258e-08 -3.432871e-07 4.7882054e-09) triclinic box = (-4.3229936 -2.4958697 -6.7345827) to (4.3229936 2.4958697 6.7345827) with tilt (-2.0355258e-08 -3.4337266e-07 4.7882054e-09) triclinic box = (-4.3229936 -2.4958697 -6.7345827) to (4.3229936 2.4958697 6.7345827) with tilt (-2.0355258e-08 -3.4337266e-07 4.7893989e-09) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30823279 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020220766 estimated relative force accuracy = 6.0894237e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 212 0.029791836 -10.322507 -33569.186 -33558.583 -17851.814 0.0023658639 -0.32215575 0.0033038282 -238.04266 -33130.211 -33119.746 -17618.37 0.0023349261 -0.31794301 0.0032606249 Loop time of 7.51e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35988 ave 35988 max 35988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35988 Ave neighs/atom = 599.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3240708735446924393 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3240708735446924393 4.3240708735446924393 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3240708735446924393 4.3240708735446924393 y final -2.4964916894973119277 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3240708735446924393 4.3240708735446924393 y final -2.4964916894973119277 2.4964916894973119277 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3240708735446924393 4.3240708735446924393 y final -2.4964916894973119277 2.4964916894973119277 z final -6.7362609315235788543 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3240708735446924393 4.3240708735446924393 y final -2.4964916894973119277 2.4964916894973119277 z final -6.7362609315235788543 6.7362609315235788543 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3240708735446924393 4.3240708735446924393 y final -2.4964916894973119277 2.4964916894973119277 z final -6.7362609315235788543 6.7362609315235788543 xy final -2.0360330794054412273e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3240708735446924393 4.3240708735446924393 y final -2.4964916894973119277 2.4964916894973119277 z final -6.7362609315235788543 6.7362609315235788543 xy final -2.0360330794054412273e-08 xz final -3.4345822825563434229e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3240708735446924393 4.3240708735446924393 y final -2.4964916894973119277 2.4964916894973119277 z final -6.7362609315235788543 6.7362609315235788543 xy final -2.0360330794054412273e-08 xz final -3.4345822825563434229e-07 yz final 4.790592382904440357e-09 remap Changing box ... triclinic box = (-4.3240709 -2.4958697 -6.7345827) to (4.3240709 2.4958697 6.7345827) with tilt (-2.0355258e-08 -3.4337266e-07 4.7893989e-09) triclinic box = (-4.3240709 -2.4964917 -6.7345827) to (4.3240709 2.4964917 6.7345827) with tilt (-2.0355258e-08 -3.4337266e-07 4.7893989e-09) triclinic box = (-4.3240709 -2.4964917 -6.7362609) to (4.3240709 2.4964917 6.7362609) with tilt (-2.0355258e-08 -3.4337266e-07 4.7893989e-09) triclinic box = (-4.3240709 -2.4964917 -6.7362609) to (4.3240709 2.4964917 6.7362609) with tilt (-2.0360331e-08 -3.4337266e-07 4.7893989e-09) triclinic box = (-4.3240709 -2.4964917 -6.7362609) to (4.3240709 2.4964917 6.7362609) with tilt (-2.0360331e-08 -3.4345823e-07 4.7893989e-09) triclinic box = (-4.3240709 -2.4964917 -6.7362609) to (4.3240709 2.4964917 6.7362609) with tilt (-2.0360331e-08 -3.4345823e-07 4.7905924e-09) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30822167 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020229357 estimated relative force accuracy = 6.0920106e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 212 0.032067094 -10.322372 -35433.764 -35423.184 -19515.192 0.0050574414 -0.33081494 -0.0030573957 -238.03956 -34970.406 -34959.964 -19259.997 0.0049913066 -0.32648896 -0.003017415 Loop time of 7.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35916 ave 35916 max 35916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35916 Ave neighs/atom = 598.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3251481208973441284 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3251481208973441284 4.3251481208973441284 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3251481208973441284 4.3251481208973441284 y final -2.4971136356082976882 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3251481208973441284 4.3251481208973441284 y final -2.4971136356082976882 2.4971136356082976882 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3251481208973441284 4.3251481208973441284 y final -2.4971136356082976882 2.4971136356082976882 z final -6.7379391230859901896 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3251481208973441284 4.3251481208973441284 y final -2.4971136356082976882 2.4971136356082976882 z final -6.7379391230859901896 6.7379391230859901896 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3251481208973441284 4.3251481208973441284 y final -2.4971136356082976882 2.4971136356082976882 z final -6.7379391230859901896 6.7379391230859901896 xy final -2.0365403123599514327e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3251481208973441284 4.3251481208973441284 y final -2.4971136356082976882 2.4971136356082976882 z final -6.7379391230859901896 6.7379391230859901896 xy final -2.0365403123599514327e-08 xz final -3.4354379333492070437e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3251481208973441284 4.3251481208973441284 y final -2.4971136356082976882 2.4971136356082976882 z final -6.7379391230859901896 6.7379391230859901896 xy final -2.0365403123599514327e-08 xz final -3.4354379333492070437e-07 yz final 4.7917858538518496272e-09 remap Changing box ... triclinic box = (-4.3251481 -2.4964917 -6.7362609) to (4.3251481 2.4964917 6.7362609) with tilt (-2.0360331e-08 -3.4345823e-07 4.7905924e-09) triclinic box = (-4.3251481 -2.4971136 -6.7362609) to (4.3251481 2.4971136 6.7362609) with tilt (-2.0360331e-08 -3.4345823e-07 4.7905924e-09) triclinic box = (-4.3251481 -2.4971136 -6.7379391) to (4.3251481 2.4971136 6.7379391) with tilt (-2.0360331e-08 -3.4345823e-07 4.7905924e-09) triclinic box = (-4.3251481 -2.4971136 -6.7379391) to (4.3251481 2.4971136 6.7379391) with tilt (-2.0365403e-08 -3.4345823e-07 4.7905924e-09) triclinic box = (-4.3251481 -2.4971136 -6.7379391) to (4.3251481 2.4971136 6.7379391) with tilt (-2.0365403e-08 -3.4354379e-07 4.7905924e-09) triclinic box = (-4.3251481 -2.4971136 -6.7379391) to (4.3251481 2.4971136 6.7379391) with tilt (-2.0365403e-08 -3.4354379e-07 4.7917859e-09) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30821055 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020237958 estimated relative force accuracy = 6.0946009e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 212 0.034332219 -10.322232 -37289.521 -37278.96 -21170.183 0.0087164046 -0.32731212 -0.0032950864 -238.03633 -36801.896 -36791.473 -20893.347 0.0086024225 -0.32303195 -0.0032519974 Loop time of 8.82e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35844 ave 35844 max 35844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35844 Ave neighs/atom = 597.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3262253682499967056 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3262253682499967056 4.3262253682499967056 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3262253682499967056 4.3262253682499967056 y final -2.4977355817192834486 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3262253682499967056 4.3262253682499967056 y final -2.4977355817192834486 2.4977355817192834486 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3262253682499967056 4.3262253682499967056 y final -2.4977355817192834486 2.4977355817192834486 z final -6.7396173146484033012 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3262253682499967056 4.3262253682499967056 y final -2.4977355817192834486 2.4977355817192834486 z final -6.7396173146484033012 6.7396173146484033012 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3262253682499967056 4.3262253682499967056 y final -2.4977355817192834486 2.4977355817192834486 z final -6.7396173146484033012 6.7396173146484033012 xy final -2.0370475453144622998e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3262253682499967056 4.3262253682499967056 y final -2.4977355817192834486 2.4977355817192834486 z final -6.7396173146484033012 6.7396173146484033012 xy final -2.0370475453144622998e-08 xz final -3.4362935841420711938e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3262253682499967056 4.3262253682499967056 y final -2.4977355817192834486 2.4977355817192834486 z final -6.7396173146484033012 6.7396173146484033012 xy final -2.0370475453144622998e-08 xz final -3.4362935841420711938e-07 yz final 4.7929793247992605518e-09 remap Changing box ... triclinic box = (-4.3262254 -2.4971136 -6.7379391) to (4.3262254 2.4971136 6.7379391) with tilt (-2.0365403e-08 -3.4354379e-07 4.7917859e-09) triclinic box = (-4.3262254 -2.4977356 -6.7379391) to (4.3262254 2.4977356 6.7379391) with tilt (-2.0365403e-08 -3.4354379e-07 4.7917859e-09) triclinic box = (-4.3262254 -2.4977356 -6.7396173) to (4.3262254 2.4977356 6.7396173) with tilt (-2.0365403e-08 -3.4354379e-07 4.7917859e-09) triclinic box = (-4.3262254 -2.4977356 -6.7396173) to (4.3262254 2.4977356 6.7396173) with tilt (-2.0370475e-08 -3.4354379e-07 4.7917859e-09) triclinic box = (-4.3262254 -2.4977356 -6.7396173) to (4.3262254 2.4977356 6.7396173) with tilt (-2.0370475e-08 -3.4362936e-07 4.7917859e-09) triclinic box = (-4.3262254 -2.4977356 -6.7396173) to (4.3262254 2.4977356 6.7396173) with tilt (-2.0370475e-08 -3.4362936e-07 4.7929793e-09) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30819944 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002024657 estimated relative force accuracy = 6.0971944e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 212 0.036592862 -10.322086 -39134.863 -39124.335 -22817.236 0.0051473177 -0.32801201 0.0018876467 -238.03295 -38623.107 -38612.716 -22518.861 0.0050800076 -0.32372269 0.0018629624 Loop time of 9.52e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35844 ave 35844 max 35844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35844 Ave neighs/atom = 597.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3273026156026483946 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3273026156026483946 4.3273026156026483946 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3273026156026483946 4.3273026156026483946 y final -2.4983575278302696532 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3273026156026483946 4.3273026156026483946 y final -2.4983575278302696532 2.4983575278302696532 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3273026156026483946 4.3273026156026483946 y final -2.4983575278302696532 2.4983575278302696532 z final -6.7412955062108164128 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3273026156026483946 4.3273026156026483946 y final -2.4983575278302696532 2.4983575278302696532 z final -6.7412955062108164128 6.7412955062108164128 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3273026156026483946 4.3273026156026483946 y final -2.4983575278302696532 2.4983575278302696532 z final -6.7412955062108164128 6.7412955062108164128 xy final -2.0375547782689728361e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3273026156026483946 4.3273026156026483946 y final -2.4983575278302696532 2.4983575278302696532 z final -6.7412955062108164128 6.7412955062108164128 xy final -2.0375547782689728361e-08 xz final -3.4371492349349358733e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3273026156026483946 4.3273026156026483946 y final -2.4983575278302696532 2.4983575278302696532 z final -6.7412955062108164128 6.7412955062108164128 xy final -2.0375547782689728361e-08 xz final -3.4371492349349358733e-07 yz final 4.7941727957466706492e-09 remap Changing box ... triclinic box = (-4.3273026 -2.4977356 -6.7396173) to (4.3273026 2.4977356 6.7396173) with tilt (-2.0370475e-08 -3.4362936e-07 4.7929793e-09) triclinic box = (-4.3273026 -2.4983575 -6.7396173) to (4.3273026 2.4983575 6.7396173) with tilt (-2.0370475e-08 -3.4362936e-07 4.7929793e-09) triclinic box = (-4.3273026 -2.4983575 -6.7412955) to (4.3273026 2.4983575 6.7412955) with tilt (-2.0370475e-08 -3.4362936e-07 4.7929793e-09) triclinic box = (-4.3273026 -2.4983575 -6.7412955) to (4.3273026 2.4983575 6.7412955) with tilt (-2.0375548e-08 -3.4362936e-07 4.7929793e-09) triclinic box = (-4.3273026 -2.4983575 -6.7412955) to (4.3273026 2.4983575 6.7412955) with tilt (-2.0375548e-08 -3.4371492e-07 4.7929793e-09) triclinic box = (-4.3273026 -2.4983575 -6.7412955) to (4.3273026 2.4983575 6.7412955) with tilt (-2.0375548e-08 -3.4371492e-07 4.7941728e-09) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30818832 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020255193 estimated relative force accuracy = 6.0997912e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 212 0.038843877 -10.321927 -40970.784 -40960.245 -24454.887 0.00077785487 -0.33306905 -0.0010553383 -238.02929 -40435.02 -40424.619 -24135.097 0.00076768307 -0.3287136 -0.0010415379 Loop time of 8.12e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35808 ave 35808 max 35808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35808 Ave neighs/atom = 596.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3283798629553000836 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3283798629553000836 4.3283798629553000836 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3283798629553000836 4.3283798629553000836 y final -2.4989794739412549696 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3283798629553000836 4.3283798629553000836 y final -2.4989794739412549696 2.4989794739412549696 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3283798629553000836 4.3283798629553000836 y final -2.4989794739412549696 2.4989794739412549696 z final -6.7429736977732277481 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3283798629553000836 4.3283798629553000836 y final -2.4989794739412549696 2.4989794739412549696 z final -6.7429736977732277481 6.7429736977732277481 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3283798629553000836 4.3283798629553000836 y final -2.4989794739412549696 2.4989794739412549696 z final -6.7429736977732277481 6.7429736977732277481 xy final -2.0380620112234833724e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3283798629553000836 4.3283798629553000836 y final -2.4989794739412549696 2.4989794739412549696 z final -6.7429736977732277481 6.7429736977732277481 xy final -2.0380620112234833724e-08 xz final -3.4380048857277994941e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3283798629553000836 4.3283798629553000836 y final -2.4989794739412549696 2.4989794739412549696 z final -6.7429736977732277481 6.7429736977732277481 xy final -2.0380620112234833724e-08 xz final -3.4380048857277994941e-07 yz final 4.7953662666940799195e-09 remap Changing box ... triclinic box = (-4.3283799 -2.4983575 -6.7412955) to (4.3283799 2.4983575 6.7412955) with tilt (-2.0375548e-08 -3.4371492e-07 4.7941728e-09) triclinic box = (-4.3283799 -2.4989795 -6.7412955) to (4.3283799 2.4989795 6.7412955) with tilt (-2.0375548e-08 -3.4371492e-07 4.7941728e-09) triclinic box = (-4.3283799 -2.4989795 -6.7429737) to (4.3283799 2.4989795 6.7429737) with tilt (-2.0375548e-08 -3.4371492e-07 4.7941728e-09) triclinic box = (-4.3283799 -2.4989795 -6.7429737) to (4.3283799 2.4989795 6.7429737) with tilt (-2.038062e-08 -3.4371492e-07 4.7941728e-09) triclinic box = (-4.3283799 -2.4989795 -6.7429737) to (4.3283799 2.4989795 6.7429737) with tilt (-2.038062e-08 -3.4380049e-07 4.7941728e-09) triclinic box = (-4.3283799 -2.4989795 -6.7429737) to (4.3283799 2.4989795 6.7429737) with tilt (-2.038062e-08 -3.4380049e-07 4.7953663e-09) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30817721 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020263827 estimated relative force accuracy = 6.1023913e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 212 0.041079377 -10.321765 -42797.333 -42786.817 -26084.809 0.00141512 -0.34402871 -0.00052391577 -238.02556 -42237.684 -42227.305 -25743.705 0.0013966149 -0.33952994 -0.00051706467 Loop time of 7.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35808 ave 35808 max 35808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35808 Ave neighs/atom = 596.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3294571103079517727 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3294571103079517727 4.3294571103079517727 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3294571103079517727 4.3294571103079517727 y final -2.4996014200522411741 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3294571103079517727 4.3294571103079517727 y final -2.4996014200522411741 2.4996014200522411741 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3294571103079517727 4.3294571103079517727 y final -2.4996014200522411741 2.4996014200522411741 z final -6.7446518893356408597 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3294571103079517727 4.3294571103079517727 y final -2.4996014200522411741 2.4996014200522411741 z final -6.7446518893356408597 6.7446518893356408597 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3294571103079517727 4.3294571103079517727 y final -2.4996014200522411741 2.4996014200522411741 z final -6.7446518893356408597 6.7446518893356408597 xy final -2.0385692441779939087e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3294571103079517727 4.3294571103079517727 y final -2.4996014200522411741 2.4996014200522411741 z final -6.7446518893356408597 6.7446518893356408597 xy final -2.0385692441779939087e-08 xz final -3.4388605365206636442e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3294571103079517727 4.3294571103079517727 y final -2.4996014200522411741 2.4996014200522411741 z final -6.7446518893356408597 6.7446518893356408597 xy final -2.0385692441779939087e-08 xz final -3.4388605365206636442e-07 yz final 4.7965597376414908441e-09 remap Changing box ... triclinic box = (-4.3294571 -2.4989795 -6.7429737) to (4.3294571 2.4989795 6.7429737) with tilt (-2.038062e-08 -3.4380049e-07 4.7953663e-09) triclinic box = (-4.3294571 -2.4996014 -6.7429737) to (4.3294571 2.4996014 6.7429737) with tilt (-2.038062e-08 -3.4380049e-07 4.7953663e-09) triclinic box = (-4.3294571 -2.4996014 -6.7446519) to (4.3294571 2.4996014 6.7446519) with tilt (-2.038062e-08 -3.4380049e-07 4.7953663e-09) triclinic box = (-4.3294571 -2.4996014 -6.7446519) to (4.3294571 2.4996014 6.7446519) with tilt (-2.0385692e-08 -3.4380049e-07 4.7953663e-09) triclinic box = (-4.3294571 -2.4996014 -6.7446519) to (4.3294571 2.4996014 6.7446519) with tilt (-2.0385692e-08 -3.4388605e-07 4.7953663e-09) triclinic box = (-4.3294571 -2.4996014 -6.7446519) to (4.3294571 2.4996014 6.7446519) with tilt (-2.0385692e-08 -3.4388605e-07 4.7965597e-09) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3081661 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020272472 estimated relative force accuracy = 6.1049947e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 212 0.043305376 -10.321584 -44613.769 -44603.294 -27700.963 0.0008522039 -0.34153634 -0.0015441444 -238.02138 -44030.367 -44020.029 -27338.725 0.00084105986 -0.33707016 -0.001523952 Loop time of 8.41e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35736 ave 35736 max 35736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35736 Ave neighs/atom = 595.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3305343576606034617 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3305343576606034617 4.3305343576606034617 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3305343576606034617 4.3305343576606034617 y final -2.5002233661632269346 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3305343576606034617 4.3305343576606034617 y final -2.5002233661632269346 2.5002233661632269346 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3305343576606034617 4.3305343576606034617 y final -2.5002233661632269346 2.5002233661632269346 z final -6.746330080898052195 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3305343576606034617 4.3305343576606034617 y final -2.5002233661632269346 2.5002233661632269346 z final -6.746330080898052195 6.746330080898052195 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3305343576606034617 4.3305343576606034617 y final -2.5002233661632269346 2.5002233661632269346 z final -6.746330080898052195 6.746330080898052195 xy final -2.039076477132504445e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3305343576606034617 4.3305343576606034617 y final -2.5002233661632269346 2.5002233661632269346 z final -6.746330080898052195 6.746330080898052195 xy final -2.039076477132504445e-08 xz final -3.439716187313527265e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3305343576606034617 4.3305343576606034617 y final -2.5002233661632269346 2.5002233661632269346 z final -6.746330080898052195 6.746330080898052195 xy final -2.039076477132504445e-08 xz final -3.439716187313527265e-07 yz final 4.7977532085889001143e-09 remap Changing box ... triclinic box = (-4.3305344 -2.4996014 -6.7446519) to (4.3305344 2.4996014 6.7446519) with tilt (-2.0385692e-08 -3.4388605e-07 4.7965597e-09) triclinic box = (-4.3305344 -2.5002234 -6.7446519) to (4.3305344 2.5002234 6.7446519) with tilt (-2.0385692e-08 -3.4388605e-07 4.7965597e-09) triclinic box = (-4.3305344 -2.5002234 -6.7463301) to (4.3305344 2.5002234 6.7463301) with tilt (-2.0385692e-08 -3.4388605e-07 4.7965597e-09) triclinic box = (-4.3305344 -2.5002234 -6.7463301) to (4.3305344 2.5002234 6.7463301) with tilt (-2.0390765e-08 -3.4388605e-07 4.7965597e-09) triclinic box = (-4.3305344 -2.5002234 -6.7463301) to (4.3305344 2.5002234 6.7463301) with tilt (-2.0390765e-08 -3.4397162e-07 4.7965597e-09) triclinic box = (-4.3305344 -2.5002234 -6.7463301) to (4.3305344 2.5002234 6.7463301) with tilt (-2.0390765e-08 -3.4397162e-07 4.7977532e-09) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30815498 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020281128 estimated relative force accuracy = 6.1076013e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 212 0.045531508 -10.321406 -46420.862 -46410.383 -29314.451 0.0022639588 -0.33695694 -0.00088754962 -238.01728 -45813.829 -45803.487 -28931.113 0.0022343536 -0.33255064 -0.00087594337 Loop time of 8.11e-07 on 1 procs for 0 steps with 60 atoms 246.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.11e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35736 ave 35736 max 35736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35736 Ave neighs/atom = 595.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(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 205.19986661103223469 found at scale 0.99950000000000005507 at step number -2 change_box all x final $(v_argminscale*v_xlo_orig) $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -4.3068349159022627504 $(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 -4.3068349159022627504 4.3068349159022627504 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 -4.3068349159022627504 4.3068349159022627504 y final -2.4865405517215379838 $(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 -4.3068349159022627504 4.3068349159022627504 y final -2.4865405517215379838 2.4865405517215379838 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 -4.3068349159022627504 4.3068349159022627504 y final -2.4865405517215379838 2.4865405517215379838 z final -6.7094098665249797264 $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -4.3068349159022627504 4.3068349159022627504 y final -2.4865405517215379838 2.4865405517215379838 z final -6.7094098665249797264 6.7094098665249797264 xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -4.3068349159022627504 4.3068349159022627504 y final -2.4865405517215379838 2.4865405517215379838 z final -6.7094098665249797264 6.7094098665249797264 xy final -2.0279173521332719849e-08 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -4.3068349159022627504 4.3068349159022627504 y final -2.4865405517215379838 2.4865405517215379838 z final -6.7094098665249797264 6.7094098665249797264 xy final -2.0279173521332719849e-08 xz final -3.4208918698705186089e-07 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -4.3068349159022627504 4.3068349159022627504 y final -2.4865405517215379838 2.4865405517215379838 z final -6.7094098665249797264 6.7094098665249797264 xy final -2.0279173521332719849e-08 xz final -3.4208918698705186089e-07 yz final 4.7714968477458771441e-09 remap Changing box ... triclinic box = (-4.3068349 -2.5002234 -6.7463301) to (4.3068349 2.5002234 6.7463301) with tilt (-2.0390765e-08 -3.4397162e-07 4.7977532e-09) triclinic box = (-4.3068349 -2.4865406 -6.7463301) to (4.3068349 2.4865406 6.7463301) with tilt (-2.0390765e-08 -3.4397162e-07 4.7977532e-09) triclinic box = (-4.3068349 -2.4865406 -6.7094099) to (4.3068349 2.4865406 6.7094099) with tilt (-2.0390765e-08 -3.4397162e-07 4.7977532e-09) triclinic box = (-4.3068349 -2.4865406 -6.7094099) to (4.3068349 2.4865406 6.7094099) with tilt (-2.0279174e-08 -3.4397162e-07 4.7977532e-09) triclinic box = (-4.3068349 -2.4865406 -6.7094099) to (4.3068349 2.4865406 6.7094099) with tilt (-2.0279174e-08 -3.4208919e-07 4.7977532e-09) triclinic box = (-4.3068349 -2.4865406 -6.7094099) to (4.3068349 2.4865406 6.7094099) with tilt (-2.0279174e-08 -3.4208919e-07 4.7714968e-09) # 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) = 0.30839956 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020093218 estimated relative force accuracy = 6.051013e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 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) Per MPI rank memory allocation (min/avg/max) = 8.954 | 8.954 | 8.954 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 212 0 -10.323503 -4397.9504 -4387.0238 8161.2179 0.0011640203 -0.28656734 -0.0011746922 -238.06564 -4340.4396 -4329.6559 8054.4958 0.0011487987 -0.28281997 -0.001159331 243 0 -10.323612 -542.45588 -541.36077 1322.7501 0.0065684853 -0.22097524 -0.0010809362 -238.06814 -535.36233 -534.28154 1305.4529 0.006482591 -0.21808561 -0.0010668011 Loop time of 0.181674 on 1 procs for 31 steps with 60 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 = -238.065641390356 -238.068140701374 -238.068140701374 Force two-norm initial, final = 84.85569 12.629142 Force max component initial, final = 67.521355 10.916873 Final line search alpha, max atom move = 4.472721e-09 4.8828125e-08 Iterations, force evaluations = 31 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058692 | 0.058692 | 0.058692 | 0.0 | 32.31 Bond | 1.7766e-05 | 1.7766e-05 | 1.7766e-05 | 0.0 | 0.01 Kspace | 0.041312 | 0.041312 | 0.041312 | 0.0 | 22.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012872 | 0.0012872 | 0.0012872 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9311e-05 | 2.9311e-05 | 2.9311e-05 | 0.0 | 0.02 Other | | 0.08034 | | | 44.22 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36132 ave 36132 max 36132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36132 Ave neighs/atom = 602.2 Ave special neighs/atom = 0 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) = 0.30840821 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020078262 estimated relative force accuracy = 6.0465091e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 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) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 243 0.0380189 -10.323612 -542.46029 -541.36519 1322.7258 0.0065687244 -0.22099178 -0.0010778275 -238.06814 -535.36668 -534.2859 1305.4289 0.006482827 -0.21810193 -0.001063733 302 0.0015767041 -10.323636 -2197.8929 -2193.947 2499.0853 0.0027198807 0.052256514 -0.00028161781 -238.0687 -2169.1516 -2165.2573 2466.4054 0.0026843136 0.051573169 -0.00027793517 Loop time of 0.0952061 on 1 procs for 59 steps with 60 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 = -238.068140735393 -238.068687867032 -238.068695830673 Force two-norm initial, final = 5.0897093 0.17018288 Force max component initial, final = 0.87673667 0.03635966 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 59 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055152 | 0.055152 | 0.055152 | 0.0 | 57.93 Bond | 1.5563e-05 | 1.5563e-05 | 1.5563e-05 | 0.0 | 0.02 Kspace | 0.03853 | 0.03853 | 0.03853 | 0.0 | 40.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012131 | 0.0012131 | 0.0012131 | 0.0 | 1.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002955 | | | 0.31 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36132 ave 36132 max 36132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36132 Ave neighs/atom = 602.2 Ave special neighs/atom = 0 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 -4.3015775903386517243 variable xhi_orig string $(xhi) variable xhi_orig string 4.3015775903386517243 variable ylo_orig string $(ylo) variable ylo_orig string -2.4835126828343487837 variable yhi_orig string $(yhi) variable yhi_orig string 2.4835126828343487837 variable zlo_orig string $(zlo) variable zlo_orig string -6.7271170737166636755 variable zhi_orig string $(zhi) variable zhi_orig string 6.7271170737166636755 variable xy_orig string $(xy) variable xy_orig string -1.0813497289272248627e-08 variable xz_orig string $(xz) variable xz_orig string -1.2974708977130927476e-06 variable yz_orig string $(yz) variable yz_orig string 4.7467152168150247304e-09 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 -4.2800697023869584967 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2800697023869584967 4.2800697023869584967 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2800697023869584967 4.2800697023869584967 y final -2.4710951194201768999 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2800697023869584967 4.2800697023869584967 y final -2.4710951194201768999 2.4710951194201768999 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2800697023869584967 4.2800697023869584967 y final -2.4710951194201768999 2.4710951194201768999 z final -6.6934814883480804326 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2800697023869584967 4.2800697023869584967 y final -2.4710951194201768999 2.4710951194201768999 z final -6.6934814883480804326 6.6934814883480804326 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2800697023869584967 4.2800697023869584967 y final -2.4710951194201768999 2.4710951194201768999 z final -6.6934814883480804326 6.6934814883480804326 xy final -1.0759429802825887483e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2800697023869584967 4.2800697023869584967 y final -2.4710951194201768999 2.4710951194201768999 z final -6.6934814883480804326 6.6934814883480804326 xy final -1.0759429802825887483e-08 xz final -1.2909835432245271769e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2800697023869584967 4.2800697023869584967 y final -2.4710951194201768999 2.4710951194201768999 z final -6.6934814883480804326 6.6934814883480804326 xy final -1.0759429802825887483e-08 xz final -1.2909835432245271769e-06 yz final 4.7229816407309493421e-09 remap Changing box ... triclinic box = (-4.2800697 -2.4835127 -6.7271171) to (4.2800697 2.4835127 6.7271171) with tilt (-1.0813497e-08 -1.2974709e-06 4.7467152e-09) triclinic box = (-4.2800697 -2.4710951 -6.7271171) to (4.2800697 2.4710951 6.7271171) with tilt (-1.0813497e-08 -1.2974709e-06 4.7467152e-09) triclinic box = (-4.2800697 -2.4710951 -6.6934815) to (4.2800697 2.4710951 6.6934815) with tilt (-1.0813497e-08 -1.2974709e-06 4.7467152e-09) triclinic box = (-4.2800697 -2.4710951 -6.6934815) to (4.2800697 2.4710951 6.6934815) with tilt (-1.075943e-08 -1.2974709e-06 4.7467152e-09) triclinic box = (-4.2800697 -2.4710951 -6.6934815) to (4.2800697 2.4710951 6.6934815) with tilt (-1.075943e-08 -1.2909835e-06 4.7467152e-09) triclinic box = (-4.2800697 -2.4710951 -6.6934815) to (4.2800697 2.4710951 6.6934815) with tilt (-1.075943e-08 -1.2909835e-06 4.7229816e-09) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3086305 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00019912392 estimated relative force accuracy = 5.9965577e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 302 0.051033774 -10.321954 40357.827 40361.908 40293.459 0.0030484875 0.089646497 0.00028078345 -238.02992 39830.078 39834.106 39766.552 0.0030086233 0.088474214 0.00027711172 Loop time of 9.02e-07 on 1 procs for 0 steps with 60 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.02e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36672 ave 36672 max 36672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36672 Ave neighs/atom = 611.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 39810.245733267911419 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 -4.2811450967845425808 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2811450967845425808 4.2811450967845425808 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2811450967845425808 4.2811450967845425808 y final -2.4717159975908855607 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2811450967845425808 4.2811450967845425808 y final -2.4717159975908855607 2.4717159975908855607 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2811450967845425808 4.2811450967845425808 y final -2.4717159975908855607 2.4717159975908855607 z final -6.6951632676165093727 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2811450967845425808 4.2811450967845425808 y final -2.4717159975908855607 2.4717159975908855607 z final -6.6951632676165093727 6.6951632676165093727 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2811450967845425808 4.2811450967845425808 y final -2.4717159975908855607 2.4717159975908855607 z final -6.6951632676165093727 6.6951632676165093727 xy final -1.07621331771482043e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2811450967845425808 4.2811450967845425808 y final -2.4717159975908855607 2.4717159975908855607 z final -6.6951632676165093727 6.6951632676165093727 xy final -1.07621331771482043e-08 xz final -1.2913079109489554978e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2811450967845425808 4.2811450967845425808 y final -2.4717159975908855607 2.4717159975908855607 z final -6.6951632676165093727 6.6951632676165093727 xy final -1.07621331771482043e-08 xz final -1.2913079109489554978e-06 yz final 4.724168319535152822e-09 remap Changing box ... triclinic box = (-4.2811451 -2.4710951 -6.6934815) to (4.2811451 2.4710951 6.6934815) with tilt (-1.075943e-08 -1.2909835e-06 4.7229816e-09) triclinic box = (-4.2811451 -2.471716 -6.6934815) to (4.2811451 2.471716 6.6934815) with tilt (-1.075943e-08 -1.2909835e-06 4.7229816e-09) triclinic box = (-4.2811451 -2.471716 -6.6951633) to (4.2811451 2.471716 6.6951633) with tilt (-1.075943e-08 -1.2909835e-06 4.7229816e-09) triclinic box = (-4.2811451 -2.471716 -6.6951633) to (4.2811451 2.471716 6.6951633) with tilt (-1.0762133e-08 -1.2909835e-06 4.7229816e-09) triclinic box = (-4.2811451 -2.471716 -6.6951633) to (4.2811451 2.471716 6.6951633) with tilt (-1.0762133e-08 -1.2913079e-06 4.7229816e-09) triclinic box = (-4.2811451 -2.471716 -6.6951633) to (4.2811451 2.471716 6.6951633) with tilt (-1.0762133e-08 -1.2913079e-06 4.7241683e-09) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30861939 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00019920581 estimated relative force accuracy = 5.9990239e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 302 0.048398105 -10.322131 38122.681 38126.787 38309.595 0.0032794976 0.089428212 0.0017426823 -238.03401 37624.161 37628.213 37808.63 0.0032366125 0.088258783 0.0017198937 Loop time of 7.52e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36672 ave 36672 max 36672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36672 Ave neighs/atom = 611.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 37687.001495437412814 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 -4.2822204911821284412 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2822204911821284412 4.2822204911821284412 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2822204911821284412 4.2822204911821284412 y final -2.4723368757615942215 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2822204911821284412 4.2822204911821284412 y final -2.4723368757615942215 2.4723368757615942215 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2822204911821284412 4.2822204911821284412 y final -2.4723368757615942215 2.4723368757615942215 z final -6.696845046884939201 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2822204911821284412 4.2822204911821284412 y final -2.4723368757615942215 2.4723368757615942215 z final -6.696845046884939201 6.696845046884939201 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2822204911821284412 4.2822204911821284412 y final -2.4723368757615942215 2.4723368757615942215 z final -6.696845046884939201 6.696845046884939201 xy final -1.0764836551470524425e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2822204911821284412 4.2822204911821284412 y final -2.4723368757615942215 2.4723368757615942215 z final -6.696845046884939201 6.696845046884939201 xy final -1.0764836551470524425e-08 xz final -1.2916322786733838187e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2822204911821284412 4.2822204911821284412 y final -2.4723368757615942215 2.4723368757615942215 z final -6.696845046884939201 6.696845046884939201 xy final -1.0764836551470524425e-08 xz final -1.2916322786733838187e-06 yz final 4.7253549983393571291e-09 remap Changing box ... triclinic box = (-4.2822205 -2.471716 -6.6951633) to (4.2822205 2.471716 6.6951633) with tilt (-1.0762133e-08 -1.2913079e-06 4.7241683e-09) triclinic box = (-4.2822205 -2.4723369 -6.6951633) to (4.2822205 2.4723369 6.6951633) with tilt (-1.0762133e-08 -1.2913079e-06 4.7241683e-09) triclinic box = (-4.2822205 -2.4723369 -6.696845) to (4.2822205 2.4723369 6.696845) with tilt (-1.0762133e-08 -1.2913079e-06 4.7241683e-09) triclinic box = (-4.2822205 -2.4723369 -6.696845) to (4.2822205 2.4723369 6.696845) with tilt (-1.0764837e-08 -1.2913079e-06 4.7241683e-09) triclinic box = (-4.2822205 -2.4723369 -6.696845) to (4.2822205 2.4723369 6.696845) with tilt (-1.0764837e-08 -1.2916323e-06 4.7241683e-09) triclinic box = (-4.2822205 -2.4723369 -6.696845) to (4.2822205 2.4723369 6.696845) with tilt (-1.0764837e-08 -1.2916323e-06 4.725355e-09) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30860827 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00019928782 estimated relative force accuracy = 6.0014934e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 302 0.045775386 -10.322292 35900.313 35904.399 36336.63 -0.0066395615 0.082697472 0.001533784 -238.03772 35430.854 35434.886 35861.466 -0.0065527377 0.081616059 0.0015137271 Loop time of 8.52e-07 on 1 procs for 0 steps with 60 atoms 234.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.52e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36672 ave 36672 max 36672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36672 Ave neighs/atom = 611.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 35575.735337185738899 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 -4.2832958855797125253 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2832958855797125253 4.2832958855797125253 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2832958855797125253 4.2832958855797125253 y final -2.4729577539323028823 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2832958855797125253 4.2832958855797125253 y final -2.4729577539323028823 2.4729577539323028823 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2832958855797125253 4.2832958855797125253 y final -2.4729577539323028823 2.4729577539323028823 z final -6.6985268261533681411 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2832958855797125253 4.2832958855797125253 y final -2.4729577539323028823 2.4729577539323028823 z final -6.6985268261533681411 6.6985268261533681411 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2832958855797125253 4.2832958855797125253 y final -2.4729577539323028823 2.4729577539323028823 z final -6.6985268261533681411 6.6985268261533681411 xy final -1.0767539925792841241e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2832958855797125253 4.2832958855797125253 y final -2.4729577539323028823 2.4729577539323028823 z final -6.6985268261533681411 6.6985268261533681411 xy final -1.0767539925792841241e-08 xz final -1.2919566463978121396e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2832958855797125253 4.2832958855797125253 y final -2.4729577539323028823 2.4729577539323028823 z final -6.6985268261533681411 6.6985268261533681411 xy final -1.0767539925792841241e-08 xz final -1.2919566463978121396e-06 yz final 4.726541677143560609e-09 remap Changing box ... triclinic box = (-4.2832959 -2.4723369 -6.696845) to (4.2832959 2.4723369 6.696845) with tilt (-1.0764837e-08 -1.2916323e-06 4.725355e-09) triclinic box = (-4.2832959 -2.4729578 -6.696845) to (4.2832959 2.4729578 6.696845) with tilt (-1.0764837e-08 -1.2916323e-06 4.725355e-09) triclinic box = (-4.2832959 -2.4729578 -6.6985268) to (4.2832959 2.4729578 6.6985268) with tilt (-1.0764837e-08 -1.2916323e-06 4.725355e-09) triclinic box = (-4.2832959 -2.4729578 -6.6985268) to (4.2832959 2.4729578 6.6985268) with tilt (-1.076754e-08 -1.2916323e-06 4.725355e-09) triclinic box = (-4.2832959 -2.4729578 -6.6985268) to (4.2832959 2.4729578 6.6985268) with tilt (-1.076754e-08 -1.2919566e-06 4.725355e-09) triclinic box = (-4.2832959 -2.4729578 -6.6985268) to (4.2832959 2.4729578 6.6985268) with tilt (-1.076754e-08 -1.2919566e-06 4.7265417e-09) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30859715 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00019936993 estimated relative force accuracy = 6.0039662e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 302 0.043163998 -10.322447 33688.459 33692.557 34372.467 0.0055911762 0.085772213 0.0057125745 -238.0413 33247.924 33251.968 33922.988 0.0055180619 0.084650593 0.0056378726 Loop time of 7.01e-07 on 1 procs for 0 steps with 60 atoms 285.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36672 ave 36672 max 36672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36672 Ave neighs/atom = 611.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 33474.293286663349136 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 -4.2843712799772974975 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2843712799772974975 4.2843712799772974975 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2843712799772974975 4.2843712799772974975 y final -2.4735786321030115431 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2843712799772974975 4.2843712799772974975 y final -2.4735786321030115431 2.4735786321030115431 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2843712799772974975 4.2843712799772974975 y final -2.4735786321030115431 2.4735786321030115431 z final -6.7002086054217970812 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2843712799772974975 4.2843712799772974975 y final -2.4735786321030115431 2.4735786321030115431 z final -6.7002086054217970812 6.7002086054217970812 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2843712799772974975 4.2843712799772974975 y final -2.4735786321030115431 2.4735786321030115431 z final -6.7002086054217970812 6.7002086054217970812 xy final -1.0770243300115159712e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2843712799772974975 4.2843712799772974975 y final -2.4735786321030115431 2.4735786321030115431 z final -6.7002086054217970812 6.7002086054217970812 xy final -1.0770243300115159712e-08 xz final -1.2922810141222404605e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2843712799772974975 4.2843712799772974975 y final -2.4735786321030115431 2.4735786321030115431 z final -6.7002086054217970812 6.7002086054217970812 xy final -1.0770243300115159712e-08 xz final -1.2922810141222404605e-06 yz final 4.727728355947764916e-09 remap Changing box ... triclinic box = (-4.2843713 -2.4729578 -6.6985268) to (4.2843713 2.4729578 6.6985268) with tilt (-1.076754e-08 -1.2919566e-06 4.7265417e-09) triclinic box = (-4.2843713 -2.4735786 -6.6985268) to (4.2843713 2.4735786 6.6985268) with tilt (-1.076754e-08 -1.2919566e-06 4.7265417e-09) triclinic box = (-4.2843713 -2.4735786 -6.7002086) to (4.2843713 2.4735786 6.7002086) with tilt (-1.076754e-08 -1.2919566e-06 4.7265417e-09) triclinic box = (-4.2843713 -2.4735786 -6.7002086) to (4.2843713 2.4735786 6.7002086) with tilt (-1.0770243e-08 -1.2919566e-06 4.7265417e-09) triclinic box = (-4.2843713 -2.4735786 -6.7002086) to (4.2843713 2.4735786 6.7002086) with tilt (-1.0770243e-08 -1.292281e-06 4.7265417e-09) triclinic box = (-4.2843713 -2.4735786 -6.7002086) to (4.2843713 2.4735786 6.7002086) with tilt (-1.0770243e-08 -1.292281e-06 4.7277284e-09) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30858604 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00019945215 estimated relative force accuracy = 6.0064424e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 302 0.040560588 -10.322596 31488.018 31492.068 32418.485 -0.0054429199 0.091801832 -0.0039134935 -238.04473 31076.258 31080.255 31994.557 -0.0053717443 0.090601364 -0.0038623178 Loop time of 7.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36672 ave 36672 max 36672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36672 Ave neighs/atom = 611.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 31383.689950908425089 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 -4.2854466743748815816 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2854466743748815816 4.2854466743748815816 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2854466743748815816 4.2854466743748815816 y final -2.4741995102737197598 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2854466743748815816 4.2854466743748815816 y final -2.4741995102737197598 2.4741995102737197598 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2854466743748815816 4.2854466743748815816 y final -2.4741995102737197598 2.4741995102737197598 z final -6.7018903846902260213 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2854466743748815816 4.2854466743748815816 y final -2.4741995102737197598 2.4741995102737197598 z final -6.7018903846902260213 6.7018903846902260213 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2854466743748815816 4.2854466743748815816 y final -2.4741995102737197598 2.4741995102737197598 z final -6.7018903846902260213 6.7018903846902260213 xy final -1.0772946674437478183e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2854466743748815816 4.2854466743748815816 y final -2.4741995102737197598 2.4741995102737197598 z final -6.7018903846902260213 6.7018903846902260213 xy final -1.0772946674437478183e-08 xz final -1.2926053818466685696e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2854466743748815816 4.2854466743748815816 y final -2.4741995102737197598 2.4741995102737197598 z final -6.7018903846902260213 6.7018903846902260213 xy final -1.0772946674437478183e-08 xz final -1.2926053818466685696e-06 yz final 4.7289150347519683959e-09 remap Changing box ... triclinic box = (-4.2854467 -2.4735786 -6.7002086) to (4.2854467 2.4735786 6.7002086) with tilt (-1.0770243e-08 -1.292281e-06 4.7277284e-09) triclinic box = (-4.2854467 -2.4741995 -6.7002086) to (4.2854467 2.4741995 6.7002086) with tilt (-1.0770243e-08 -1.292281e-06 4.7277284e-09) triclinic box = (-4.2854467 -2.4741995 -6.7018904) to (4.2854467 2.4741995 6.7018904) with tilt (-1.0770243e-08 -1.292281e-06 4.7277284e-09) triclinic box = (-4.2854467 -2.4741995 -6.7018904) to (4.2854467 2.4741995 6.7018904) with tilt (-1.0772947e-08 -1.292281e-06 4.7277284e-09) triclinic box = (-4.2854467 -2.4741995 -6.7018904) to (4.2854467 2.4741995 6.7018904) with tilt (-1.0772947e-08 -1.2926054e-06 4.7277284e-09) triclinic box = (-4.2854467 -2.4741995 -6.7018904) to (4.2854467 2.4741995 6.7018904) with tilt (-1.0772947e-08 -1.2926054e-06 4.728915e-09) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30857492 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00019953449 estimated relative force accuracy = 6.0089218e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 302 0.037967181 -10.322734 29298.954 29303.026 30475.161 0.0031097261 0.092248849 1.6750726e-05 -238.0479 28915.819 28919.839 30076.645 0.003069061 0.091042536 1.6531681e-05 Loop time of 7.12e-07 on 1 procs for 0 steps with 60 atoms 280.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.12e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36672 ave 36672 max 36672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36672 Ave neighs/atom = 611.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 29304.100996841567394 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 -4.2865220687724665538 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2865220687724665538 4.2865220687724665538 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2865220687724665538 4.2865220687724665538 y final -2.4748203884444288647 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2865220687724665538 4.2865220687724665538 y final -2.4748203884444288647 2.4748203884444288647 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2865220687724665538 4.2865220687724665538 y final -2.4748203884444288647 2.4748203884444288647 z final -6.7035721639586558496 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2865220687724665538 4.2865220687724665538 y final -2.4748203884444288647 2.4748203884444288647 z final -6.7035721639586558496 6.7035721639586558496 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2865220687724665538 4.2865220687724665538 y final -2.4748203884444288647 2.4748203884444288647 z final -6.7035721639586558496 6.7035721639586558496 xy final -1.0775650048759796654e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2865220687724665538 4.2865220687724665538 y final -2.4748203884444288647 2.4748203884444288647 z final -6.7035721639586558496 6.7035721639586558496 xy final -1.0775650048759796654e-08 xz final -1.2929297495710968905e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2865220687724665538 4.2865220687724665538 y final -2.4748203884444288647 2.4748203884444288647 z final -6.7035721639586558496 6.7035721639586558496 xy final -1.0775650048759796654e-08 xz final -1.2929297495710968905e-06 yz final 4.730101713556172703e-09 remap Changing box ... triclinic box = (-4.2865221 -2.4741995 -6.7018904) to (4.2865221 2.4741995 6.7018904) with tilt (-1.0772947e-08 -1.2926054e-06 4.728915e-09) triclinic box = (-4.2865221 -2.4748204 -6.7018904) to (4.2865221 2.4748204 6.7018904) with tilt (-1.0772947e-08 -1.2926054e-06 4.728915e-09) triclinic box = (-4.2865221 -2.4748204 -6.7035722) to (4.2865221 2.4748204 6.7035722) with tilt (-1.0772947e-08 -1.2926054e-06 4.728915e-09) triclinic box = (-4.2865221 -2.4748204 -6.7035722) to (4.2865221 2.4748204 6.7035722) with tilt (-1.077565e-08 -1.2926054e-06 4.728915e-09) triclinic box = (-4.2865221 -2.4748204 -6.7035722) to (4.2865221 2.4748204 6.7035722) with tilt (-1.077565e-08 -1.2929297e-06 4.728915e-09) triclinic box = (-4.2865221 -2.4748204 -6.7035722) to (4.2865221 2.4748204 6.7035722) with tilt (-1.077565e-08 -1.2929297e-06 4.7301017e-09) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3085638 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00019961693 estimated relative force accuracy = 6.0114045e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 302 0.03538883 -10.32286 27120.782 27124.849 28541.47 -0.0024773392 0.076990927 0.00023351312 -238.05082 26766.13 26770.144 28168.241 -0.0024449437 0.075984137 0.00023045953 Loop time of 6.41e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36600 ave 36600 max 36600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36600 Ave neighs/atom = 610 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 27234.838611525145097 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 -4.287597463170051526 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.287597463170051526 4.287597463170051526 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.287597463170051526 4.287597463170051526 y final -2.4754412666151370814 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.287597463170051526 4.287597463170051526 y final -2.4754412666151370814 2.4754412666151370814 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.287597463170051526 4.287597463170051526 y final -2.4754412666151370814 2.4754412666151370814 z final -6.7052539432270847897 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.287597463170051526 4.287597463170051526 y final -2.4754412666151370814 2.4754412666151370814 z final -6.7052539432270847897 6.7052539432270847897 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.287597463170051526 4.287597463170051526 y final -2.4754412666151370814 2.4754412666151370814 z final -6.7052539432270847897 6.7052539432270847897 xy final -1.077835342308211347e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.287597463170051526 4.287597463170051526 y final -2.4754412666151370814 2.4754412666151370814 z final -6.7052539432270847897 6.7052539432270847897 xy final -1.077835342308211347e-08 xz final -1.2932541172955252114e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.287597463170051526 4.287597463170051526 y final -2.4754412666151370814 2.4754412666151370814 z final -6.7052539432270847897 6.7052539432270847897 xy final -1.077835342308211347e-08 xz final -1.2932541172955252114e-06 yz final 4.7312883923603761829e-09 remap Changing box ... triclinic box = (-4.2875975 -2.4748204 -6.7035722) to (4.2875975 2.4748204 6.7035722) with tilt (-1.077565e-08 -1.2929297e-06 4.7301017e-09) triclinic box = (-4.2875975 -2.4754413 -6.7035722) to (4.2875975 2.4754413 6.7035722) with tilt (-1.077565e-08 -1.2929297e-06 4.7301017e-09) triclinic box = (-4.2875975 -2.4754413 -6.7052539) to (4.2875975 2.4754413 6.7052539) with tilt (-1.077565e-08 -1.2929297e-06 4.7301017e-09) triclinic box = (-4.2875975 -2.4754413 -6.7052539) to (4.2875975 2.4754413 6.7052539) with tilt (-1.0778353e-08 -1.2929297e-06 4.7301017e-09) triclinic box = (-4.2875975 -2.4754413 -6.7052539) to (4.2875975 2.4754413 6.7052539) with tilt (-1.0778353e-08 -1.2932541e-06 4.7301017e-09) triclinic box = (-4.2875975 -2.4754413 -6.7052539) to (4.2875975 2.4754413 6.7052539) with tilt (-1.0778353e-08 -1.2932541e-06 4.7312884e-09) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30855269 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00019969948 estimated relative force accuracy = 6.0138905e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 302 0.03282323 -10.322971 24958.14 24962.178 26619.093 -0.00086821188 0.07613774 0.0005937499 -238.05338 24631.769 24635.754 26271.003 -0.00085685851 0.075142108 0.00058598559 Loop time of 8.31e-07 on 1 procs for 0 steps with 60 atoms 240.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.31e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36600 ave 36600 max 36600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36600 Ave neighs/atom = 610 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 25179.508579643719713 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 -4.2886728575676356101 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2886728575676356101 4.2886728575676356101 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2886728575676356101 4.2886728575676356101 y final -2.4760621447858457422 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2886728575676356101 4.2886728575676356101 y final -2.4760621447858457422 2.4760621447858457422 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2886728575676356101 4.2886728575676356101 y final -2.4760621447858457422 2.4760621447858457422 z final -6.7069357224955137298 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2886728575676356101 4.2886728575676356101 y final -2.4760621447858457422 2.4760621447858457422 z final -6.7069357224955137298 6.7069357224955137298 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2886728575676356101 4.2886728575676356101 y final -2.4760621447858457422 2.4760621447858457422 z final -6.7069357224955137298 6.7069357224955137298 xy final -1.0781056797404431941e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2886728575676356101 4.2886728575676356101 y final -2.4760621447858457422 2.4760621447858457422 z final -6.7069357224955137298 6.7069357224955137298 xy final -1.0781056797404431941e-08 xz final -1.2935784850199535323e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2886728575676356101 4.2886728575676356101 y final -2.4760621447858457422 2.4760621447858457422 z final -6.7069357224955137298 6.7069357224955137298 xy final -1.0781056797404431941e-08 xz final -1.2935784850199535323e-06 yz final 4.7324750711645796628e-09 remap Changing box ... triclinic box = (-4.2886729 -2.4754413 -6.7052539) to (4.2886729 2.4754413 6.7052539) with tilt (-1.0778353e-08 -1.2932541e-06 4.7312884e-09) triclinic box = (-4.2886729 -2.4760621 -6.7052539) to (4.2886729 2.4760621 6.7052539) with tilt (-1.0778353e-08 -1.2932541e-06 4.7312884e-09) triclinic box = (-4.2886729 -2.4760621 -6.7069357) to (4.2886729 2.4760621 6.7069357) with tilt (-1.0778353e-08 -1.2932541e-06 4.7312884e-09) triclinic box = (-4.2886729 -2.4760621 -6.7069357) to (4.2886729 2.4760621 6.7069357) with tilt (-1.0781057e-08 -1.2932541e-06 4.7312884e-09) triclinic box = (-4.2886729 -2.4760621 -6.7069357) to (4.2886729 2.4760621 6.7069357) with tilt (-1.0781057e-08 -1.2935785e-06 4.7312884e-09) triclinic box = (-4.2886729 -2.4760621 -6.7069357) to (4.2886729 2.4760621 6.7069357) with tilt (-1.0781057e-08 -1.2935785e-06 4.7324751e-09) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30854157 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00019978214 estimated relative force accuracy = 6.0163799e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 302 0.030259697 -10.323083 22802.626 22806.665 24705.39 -0.00067708784 0.07868573 -0.0045789211 -238.05595 22504.442 22508.428 24382.324 -0.00066823374 0.077656778 -0.0045190438 Loop time of 7.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36600 ave 36600 max 36600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36600 Ave neighs/atom = 610 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 23131.7314451614875 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 -4.2897482519652205823 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2897482519652205823 4.2897482519652205823 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2897482519652205823 4.2897482519652205823 y final -2.476683022956554403 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2897482519652205823 4.2897482519652205823 y final -2.476683022956554403 2.476683022956554403 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2897482519652205823 4.2897482519652205823 y final -2.476683022956554403 2.476683022956554403 z final -6.7086175017639426699 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2897482519652205823 4.2897482519652205823 y final -2.476683022956554403 2.476683022956554403 z final -6.7086175017639426699 6.7086175017639426699 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2897482519652205823 4.2897482519652205823 y final -2.476683022956554403 2.476683022956554403 z final -6.7086175017639426699 6.7086175017639426699 xy final -1.0783760171726750411e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2897482519652205823 4.2897482519652205823 y final -2.476683022956554403 2.476683022956554403 z final -6.7086175017639426699 6.7086175017639426699 xy final -1.0783760171726750411e-08 xz final -1.2939028527443816414e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2897482519652205823 4.2897482519652205823 y final -2.476683022956554403 2.476683022956554403 z final -6.7086175017639426699 6.7086175017639426699 xy final -1.0783760171726750411e-08 xz final -1.2939028527443816414e-06 yz final 4.7336617499687831427e-09 remap Changing box ... triclinic box = (-4.2897483 -2.4760621 -6.7069357) to (4.2897483 2.4760621 6.7069357) with tilt (-1.0781057e-08 -1.2935785e-06 4.7324751e-09) triclinic box = (-4.2897483 -2.476683 -6.7069357) to (4.2897483 2.476683 6.7069357) with tilt (-1.0781057e-08 -1.2935785e-06 4.7324751e-09) triclinic box = (-4.2897483 -2.476683 -6.7086175) to (4.2897483 2.476683 6.7086175) with tilt (-1.0781057e-08 -1.2935785e-06 4.7324751e-09) triclinic box = (-4.2897483 -2.476683 -6.7086175) to (4.2897483 2.476683 6.7086175) with tilt (-1.078376e-08 -1.2935785e-06 4.7324751e-09) triclinic box = (-4.2897483 -2.476683 -6.7086175) to (4.2897483 2.476683 6.7086175) with tilt (-1.078376e-08 -1.2939029e-06 4.7324751e-09) triclinic box = (-4.2897483 -2.476683 -6.7086175) to (4.2897483 2.476683 6.7086175) with tilt (-1.078376e-08 -1.2939029e-06 4.7336617e-09) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30853046 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00019986491 estimated relative force accuracy = 6.0188725e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 302 0.027714403 -10.323181 20657.669 20661.711 22801.431 0.0020711562 0.077067628 -0.0098680336 -238.05822 20387.535 20391.523 22503.263 0.0020440722 0.076059835 -0.0097389919 Loop time of 8.62e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36456 ave 36456 max 36456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36456 Ave neighs/atom = 607.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 21094.10685347814433 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 -4.2908236463628055546 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2908236463628055546 4.2908236463628055546 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2908236463628055546 4.2908236463628055546 y final -2.4773039011272630638 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2908236463628055546 4.2908236463628055546 y final -2.4773039011272630638 2.4773039011272630638 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2908236463628055546 4.2908236463628055546 y final -2.4773039011272630638 2.4773039011272630638 z final -6.7102992810323724981 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2908236463628055546 4.2908236463628055546 y final -2.4773039011272630638 2.4773039011272630638 z final -6.7102992810323724981 6.7102992810323724981 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2908236463628055546 4.2908236463628055546 y final -2.4773039011272630638 2.4773039011272630638 z final -6.7102992810323724981 6.7102992810323724981 xy final -1.0786463546049068882e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2908236463628055546 4.2908236463628055546 y final -2.4773039011272630638 2.4773039011272630638 z final -6.7102992810323724981 6.7102992810323724981 xy final -1.0786463546049068882e-08 xz final -1.294227220468810174e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2908236463628055546 4.2908236463628055546 y final -2.4773039011272630638 2.4773039011272630638 z final -6.7102992810323724981 6.7102992810323724981 xy final -1.0786463546049068882e-08 xz final -1.294227220468810174e-06 yz final 4.7348484287729874498e-09 remap Changing box ... triclinic box = (-4.2908236 -2.476683 -6.7086175) to (4.2908236 2.476683 6.7086175) with tilt (-1.078376e-08 -1.2939029e-06 4.7336617e-09) triclinic box = (-4.2908236 -2.4773039 -6.7086175) to (4.2908236 2.4773039 6.7086175) with tilt (-1.078376e-08 -1.2939029e-06 4.7336617e-09) triclinic box = (-4.2908236 -2.4773039 -6.7102993) to (4.2908236 2.4773039 6.7102993) with tilt (-1.078376e-08 -1.2939029e-06 4.7336617e-09) triclinic box = (-4.2908236 -2.4773039 -6.7102993) to (4.2908236 2.4773039 6.7102993) with tilt (-1.0786464e-08 -1.2939029e-06 4.7336617e-09) triclinic box = (-4.2908236 -2.4773039 -6.7102993) to (4.2908236 2.4773039 6.7102993) with tilt (-1.0786464e-08 -1.2942272e-06 4.7336617e-09) triclinic box = (-4.2908236 -2.4773039 -6.7102993) to (4.2908236 2.4773039 6.7102993) with tilt (-1.0786464e-08 -1.2942272e-06 4.7348484e-09) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30851934 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00019994779 estimated relative force accuracy = 6.0213685e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 302 0.025180617 -10.323267 18526.267 18530.316 20907.607 0.0033711124 0.072426427 0.0040423915 -238.0602 18284.004 18288 20634.204 0.0033270293 0.071479326 0.0039895302 Loop time of 8.31e-07 on 1 procs for 0 steps with 60 atoms 240.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.31e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36456 ave 36456 max 36456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36456 Ave neighs/atom = 607.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 19068.736008301144466 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 -4.2918990407603896386 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2918990407603896386 4.2918990407603896386 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2918990407603896386 4.2918990407603896386 y final -2.4779247792979717246 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2918990407603896386 4.2918990407603896386 y final -2.4779247792979717246 2.4779247792979717246 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2918990407603896386 4.2918990407603896386 y final -2.4779247792979717246 2.4779247792979717246 z final -6.7119810603008014382 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2918990407603896386 4.2918990407603896386 y final -2.4779247792979717246 2.4779247792979717246 z final -6.7119810603008014382 6.7119810603008014382 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2918990407603896386 4.2918990407603896386 y final -2.4779247792979717246 2.4779247792979717246 z final -6.7119810603008014382 6.7119810603008014382 xy final -1.0789166920371385699e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2918990407603896386 4.2918990407603896386 y final -2.4779247792979717246 2.4779247792979717246 z final -6.7119810603008014382 6.7119810603008014382 xy final -1.0789166920371385699e-08 xz final -1.2945515881932382832e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2918990407603896386 4.2918990407603896386 y final -2.4779247792979717246 2.4779247792979717246 z final -6.7119810603008014382 6.7119810603008014382 xy final -1.0789166920371385699e-08 xz final -1.2945515881932382832e-06 yz final 4.7360351075771909297e-09 remap Changing box ... triclinic box = (-4.291899 -2.4773039 -6.7102993) to (4.291899 2.4773039 6.7102993) with tilt (-1.0786464e-08 -1.2942272e-06 4.7348484e-09) triclinic box = (-4.291899 -2.4779248 -6.7102993) to (4.291899 2.4779248 6.7102993) with tilt (-1.0786464e-08 -1.2942272e-06 4.7348484e-09) triclinic box = (-4.291899 -2.4779248 -6.7119811) to (4.291899 2.4779248 6.7119811) with tilt (-1.0786464e-08 -1.2942272e-06 4.7348484e-09) triclinic box = (-4.291899 -2.4779248 -6.7119811) to (4.291899 2.4779248 6.7119811) with tilt (-1.0789167e-08 -1.2942272e-06 4.7348484e-09) triclinic box = (-4.291899 -2.4779248 -6.7119811) to (4.291899 2.4779248 6.7119811) with tilt (-1.0789167e-08 -1.2945516e-06 4.7348484e-09) triclinic box = (-4.291899 -2.4779248 -6.7119811) to (4.291899 2.4779248 6.7119811) with tilt (-1.0789167e-08 -1.2945516e-06 4.7360351e-09) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30850823 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020003079 estimated relative force accuracy = 6.0238677e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 302 0.022651116 -10.323349 16403.79 16407.776 19022.741 0.0076191813 0.072309133 0.0021797555 -238.06208 16189.282 16193.216 18773.986 0.0075195473 0.071363566 0.0021512514 Loop time of 7.42e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36384 ave 36384 max 36384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36384 Ave neighs/atom = 606.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 17052.160979377553303 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 -4.2929744351579746109 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2929744351579746109 4.2929744351579746109 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2929744351579746109 4.2929744351579746109 y final -2.4785456574686799414 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2929744351579746109 4.2929744351579746109 y final -2.4785456574686799414 2.4785456574686799414 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2929744351579746109 4.2929744351579746109 y final -2.4785456574686799414 2.4785456574686799414 z final -6.7136628395692303783 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2929744351579746109 4.2929744351579746109 y final -2.4785456574686799414 2.4785456574686799414 z final -6.7136628395692303783 6.7136628395692303783 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2929744351579746109 4.2929744351579746109 y final -2.4785456574686799414 2.4785456574686799414 z final -6.7136628395692303783 6.7136628395692303783 xy final -1.0791870294693704169e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2929744351579746109 4.2929744351579746109 y final -2.4785456574686799414 2.4785456574686799414 z final -6.7136628395692303783 6.7136628395692303783 xy final -1.0791870294693704169e-08 xz final -1.294875955917666604e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2929744351579746109 4.2929744351579746109 y final -2.4785456574686799414 2.4785456574686799414 z final -6.7136628395692303783 6.7136628395692303783 xy final -1.0791870294693704169e-08 xz final -1.294875955917666604e-06 yz final 4.7372217863813944096e-09 remap Changing box ... triclinic box = (-4.2929744 -2.4779248 -6.7119811) to (4.2929744 2.4779248 6.7119811) with tilt (-1.0789167e-08 -1.2945516e-06 4.7360351e-09) triclinic box = (-4.2929744 -2.4785457 -6.7119811) to (4.2929744 2.4785457 6.7119811) with tilt (-1.0789167e-08 -1.2945516e-06 4.7360351e-09) triclinic box = (-4.2929744 -2.4785457 -6.7136628) to (4.2929744 2.4785457 6.7136628) with tilt (-1.0789167e-08 -1.2945516e-06 4.7360351e-09) triclinic box = (-4.2929744 -2.4785457 -6.7136628) to (4.2929744 2.4785457 6.7136628) with tilt (-1.079187e-08 -1.2945516e-06 4.7360351e-09) triclinic box = (-4.2929744 -2.4785457 -6.7136628) to (4.2929744 2.4785457 6.7136628) with tilt (-1.079187e-08 -1.294876e-06 4.7360351e-09) triclinic box = (-4.2929744 -2.4785457 -6.7136628) to (4.2929744 2.4785457 6.7136628) with tilt (-1.079187e-08 -1.294876e-06 4.7372218e-09) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30849712 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020011389 estimated relative force accuracy = 6.0263702e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 302 0.020132008 -10.323421 14293.121 14297.134 17150.049 0.0037664329 0.059741114 -0.006391768 -238.06374 14106.214 14110.175 16925.782 0.0037171802 0.058959895 -0.0063081845 Loop time of 7.92e-07 on 1 procs for 0 steps with 60 atoms 252.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.92e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36384 ave 36384 max 36384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36384 Ave neighs/atom = 606.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 15047.390230780552884 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 -4.2940498295555586949 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2940498295555586949 4.2940498295555586949 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2940498295555586949 4.2940498295555586949 y final -2.4791665356393886022 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2940498295555586949 4.2940498295555586949 y final -2.4791665356393886022 2.4791665356393886022 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2940498295555586949 4.2940498295555586949 y final -2.4791665356393886022 2.4791665356393886022 z final -6.7153446188376593184 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2940498295555586949 4.2940498295555586949 y final -2.4791665356393886022 2.4791665356393886022 z final -6.7153446188376593184 6.7153446188376593184 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2940498295555586949 4.2940498295555586949 y final -2.4791665356393886022 2.4791665356393886022 z final -6.7153446188376593184 6.7153446188376593184 xy final -1.079457366901602264e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2940498295555586949 4.2940498295555586949 y final -2.4791665356393886022 2.4791665356393886022 z final -6.7153446188376593184 6.7153446188376593184 xy final -1.079457366901602264e-08 xz final -1.2952003236420947132e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2940498295555586949 4.2940498295555586949 y final -2.4791665356393886022 2.4791665356393886022 z final -6.7153446188376593184 6.7153446188376593184 xy final -1.079457366901602264e-08 xz final -1.2952003236420947132e-06 yz final 4.7384084651855978895e-09 remap Changing box ... triclinic box = (-4.2940498 -2.4785457 -6.7136628) to (4.2940498 2.4785457 6.7136628) with tilt (-1.079187e-08 -1.294876e-06 4.7372218e-09) triclinic box = (-4.2940498 -2.4791665 -6.7136628) to (4.2940498 2.4791665 6.7136628) with tilt (-1.079187e-08 -1.294876e-06 4.7372218e-09) triclinic box = (-4.2940498 -2.4791665 -6.7153446) to (4.2940498 2.4791665 6.7153446) with tilt (-1.079187e-08 -1.294876e-06 4.7372218e-09) triclinic box = (-4.2940498 -2.4791665 -6.7153446) to (4.2940498 2.4791665 6.7153446) with tilt (-1.0794574e-08 -1.294876e-06 4.7372218e-09) triclinic box = (-4.2940498 -2.4791665 -6.7153446) to (4.2940498 2.4791665 6.7153446) with tilt (-1.0794574e-08 -1.2952003e-06 4.7372218e-09) triclinic box = (-4.2940498 -2.4791665 -6.7153446) to (4.2940498 2.4791665 6.7153446) with tilt (-1.0794574e-08 -1.2952003e-06 4.7384085e-09) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.308486 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020019709 estimated relative force accuracy = 6.0288761e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 302 0.017625165 -10.323484 12192.387 12196.376 15284.472 0.0030587511 0.066774203 -0.0049517524 -238.06519 12032.95 12036.888 15084.601 0.0030187526 0.065901014 -0.0048869997 Loop time of 7.51e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36384 ave 36384 max 36384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36384 Ave neighs/atom = 606.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 13051.47956212657482 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 -4.2951252239531436672 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2951252239531436672 4.2951252239531436672 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2951252239531436672 4.2951252239531436672 y final -2.479787413810097263 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2951252239531436672 4.2951252239531436672 y final -2.479787413810097263 2.479787413810097263 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2951252239531436672 4.2951252239531436672 y final -2.479787413810097263 2.479787413810097263 z final -6.7170263981060891467 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2951252239531436672 4.2951252239531436672 y final -2.479787413810097263 2.479787413810097263 z final -6.7170263981060891467 6.7170263981060891467 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2951252239531436672 4.2951252239531436672 y final -2.479787413810097263 2.479787413810097263 z final -6.7170263981060891467 6.7170263981060891467 xy final -1.0797277043338341111e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2951252239531436672 4.2951252239531436672 y final -2.479787413810097263 2.479787413810097263 z final -6.7170263981060891467 6.7170263981060891467 xy final -1.0797277043338341111e-08 xz final -1.2955246913665232458e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2951252239531436672 4.2951252239531436672 y final -2.479787413810097263 2.479787413810097263 z final -6.7170263981060891467 6.7170263981060891467 xy final -1.0797277043338341111e-08 xz final -1.2955246913665232458e-06 yz final 4.7395951439898021966e-09 remap Changing box ... triclinic box = (-4.2951252 -2.4791665 -6.7153446) to (4.2951252 2.4791665 6.7153446) with tilt (-1.0794574e-08 -1.2952003e-06 4.7384085e-09) triclinic box = (-4.2951252 -2.4797874 -6.7153446) to (4.2951252 2.4797874 6.7153446) with tilt (-1.0794574e-08 -1.2952003e-06 4.7384085e-09) triclinic box = (-4.2951252 -2.4797874 -6.7170264) to (4.2951252 2.4797874 6.7170264) with tilt (-1.0794574e-08 -1.2952003e-06 4.7384085e-09) triclinic box = (-4.2951252 -2.4797874 -6.7170264) to (4.2951252 2.4797874 6.7170264) with tilt (-1.0797277e-08 -1.2952003e-06 4.7384085e-09) triclinic box = (-4.2951252 -2.4797874 -6.7170264) to (4.2951252 2.4797874 6.7170264) with tilt (-1.0797277e-08 -1.2955247e-06 4.7384085e-09) triclinic box = (-4.2951252 -2.4797874 -6.7170264) to (4.2951252 2.4797874 6.7170264) with tilt (-1.0797277e-08 -1.2955247e-06 4.7395951e-09) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30662812 grid = 15 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023003921 estimated relative force accuracy = 6.9275624e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16632 4320 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.77 | 7.77 | 7.77 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 302 0.015131291 -10.323535 10102.952 10106.951 13429.739 -0.0026382517 0.062849753 -0.0052872448 -238.06638 9970.8382 9974.7852 13254.122 -0.002603752 0.062027884 -0.0052181049 Loop time of 7.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36384 ave 36384 max 36384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36384 Ave neighs/atom = 606.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11066.581810976513225 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 -4.2962006183507286394 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2962006183507286394 4.2962006183507286394 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2962006183507286394 4.2962006183507286394 y final -2.4804082919808059238 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2962006183507286394 4.2962006183507286394 y final -2.4804082919808059238 2.4804082919808059238 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2962006183507286394 4.2962006183507286394 y final -2.4804082919808059238 2.4804082919808059238 z final -6.7187081773745180868 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2962006183507286394 4.2962006183507286394 y final -2.4804082919808059238 2.4804082919808059238 z final -6.7187081773745180868 6.7187081773745180868 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2962006183507286394 4.2962006183507286394 y final -2.4804082919808059238 2.4804082919808059238 z final -6.7187081773745180868 6.7187081773745180868 xy final -1.0799980417660657927e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2962006183507286394 4.2962006183507286394 y final -2.4804082919808059238 2.4804082919808059238 z final -6.7187081773745180868 6.7187081773745180868 xy final -1.0799980417660657927e-08 xz final -1.2958490590909513549e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2962006183507286394 4.2962006183507286394 y final -2.4804082919808059238 2.4804082919808059238 z final -6.7187081773745180868 6.7187081773745180868 xy final -1.0799980417660657927e-08 xz final -1.2958490590909513549e-06 yz final 4.7407818227940056765e-09 remap Changing box ... triclinic box = (-4.2962006 -2.4797874 -6.7170264) to (4.2962006 2.4797874 6.7170264) with tilt (-1.0797277e-08 -1.2955247e-06 4.7395951e-09) triclinic box = (-4.2962006 -2.4804083 -6.7170264) to (4.2962006 2.4804083 6.7170264) with tilt (-1.0797277e-08 -1.2955247e-06 4.7395951e-09) triclinic box = (-4.2962006 -2.4804083 -6.7187082) to (4.2962006 2.4804083 6.7187082) with tilt (-1.0797277e-08 -1.2955247e-06 4.7395951e-09) triclinic box = (-4.2962006 -2.4804083 -6.7187082) to (4.2962006 2.4804083 6.7187082) with tilt (-1.079998e-08 -1.2955247e-06 4.7395951e-09) triclinic box = (-4.2962006 -2.4804083 -6.7187082) to (4.2962006 2.4804083 6.7187082) with tilt (-1.079998e-08 -1.2958491e-06 4.7395951e-09) triclinic box = (-4.2962006 -2.4804083 -6.7187082) to (4.2962006 2.4804083 6.7187082) with tilt (-1.079998e-08 -1.2958491e-06 4.7407818e-09) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30846377 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020036384 estimated relative force accuracy = 6.0338976e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 302 0.012644045 -10.323566 8030.1066 8034.0866 11581.748 0.0041168798 0.064882186 -0.0044872697 -238.0671 7925.0991 7929.027 11430.297 0.0040630444 0.064033739 -0.0044285909 Loop time of 7.81e-07 on 1 procs for 0 steps with 60 atoms 128.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.81e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36348 ave 36348 max 36348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36348 Ave neighs/atom = 605.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9094.8076652688487229 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 -4.2972760127483127235 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2972760127483127235 4.2972760127483127235 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2972760127483127235 4.2972760127483127235 y final -2.4810291701515145846 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2972760127483127235 4.2972760127483127235 y final -2.4810291701515145846 2.4810291701515145846 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2972760127483127235 4.2972760127483127235 y final -2.4810291701515145846 2.4810291701515145846 z final -6.7203899566429470269 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2972760127483127235 4.2972760127483127235 y final -2.4810291701515145846 2.4810291701515145846 z final -6.7203899566429470269 6.7203899566429470269 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2972760127483127235 4.2972760127483127235 y final -2.4810291701515145846 2.4810291701515145846 z final -6.7203899566429470269 6.7203899566429470269 xy final -1.0802683791982976398e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2972760127483127235 4.2972760127483127235 y final -2.4810291701515145846 2.4810291701515145846 z final -6.7203899566429470269 6.7203899566429470269 xy final -1.0802683791982976398e-08 xz final -1.2961734268153796758e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2972760127483127235 4.2972760127483127235 y final -2.4810291701515145846 2.4810291701515145846 z final -6.7203899566429470269 6.7203899566429470269 xy final -1.0802683791982976398e-08 xz final -1.2961734268153796758e-06 yz final 4.7419685015982099836e-09 remap Changing box ... triclinic box = (-4.297276 -2.4804083 -6.7187082) to (4.297276 2.4804083 6.7187082) with tilt (-1.079998e-08 -1.2958491e-06 4.7407818e-09) triclinic box = (-4.297276 -2.4810292 -6.7187082) to (4.297276 2.4810292 6.7187082) with tilt (-1.079998e-08 -1.2958491e-06 4.7407818e-09) triclinic box = (-4.297276 -2.4810292 -6.72039) to (4.297276 2.4810292 6.72039) with tilt (-1.079998e-08 -1.2958491e-06 4.7407818e-09) triclinic box = (-4.297276 -2.4810292 -6.72039) to (4.297276 2.4810292 6.72039) with tilt (-1.0802684e-08 -1.2958491e-06 4.7407818e-09) triclinic box = (-4.297276 -2.4810292 -6.72039) to (4.297276 2.4810292 6.72039) with tilt (-1.0802684e-08 -1.2961734e-06 4.7407818e-09) triclinic box = (-4.297276 -2.4810292 -6.72039) to (4.297276 2.4810292 6.72039) with tilt (-1.0802684e-08 -1.2961734e-06 4.7419685e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30845266 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020044738 estimated relative force accuracy = 6.0364133e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_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) 302 0.010168872 -10.323608 5960.7373 5964.7115 9744.4439 0.0034134047 0.053380442 -0.0046666758 -238.06807 5882.7903 5886.7126 9617.0184 0.0033687685 0.0526824 -0.0046056509 Loop time of 6.62e-07 on 1 procs for 0 steps with 60 atoms 302.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.62e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36276 ave 36276 max 36276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36276 Ave neighs/atom = 604.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7128.8404226346920041 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 -4.2983514071458976957 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2983514071458976957 4.2983514071458976957 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2983514071458976957 4.2983514071458976957 y final -2.4816500483222228013 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2983514071458976957 4.2983514071458976957 y final -2.4816500483222228013 2.4816500483222228013 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2983514071458976957 4.2983514071458976957 y final -2.4816500483222228013 2.4816500483222228013 z final -6.722071735911375967 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2983514071458976957 4.2983514071458976957 y final -2.4816500483222228013 2.4816500483222228013 z final -6.722071735911375967 6.722071735911375967 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2983514071458976957 4.2983514071458976957 y final -2.4816500483222228013 2.4816500483222228013 z final -6.722071735911375967 6.722071735911375967 xy final -1.0805387166305294869e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2983514071458976957 4.2983514071458976957 y final -2.4816500483222228013 2.4816500483222228013 z final -6.722071735911375967 6.722071735911375967 xy final -1.0805387166305294869e-08 xz final -1.2964977945398079967e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2983514071458976957 4.2983514071458976957 y final -2.4816500483222228013 2.4816500483222228013 z final -6.722071735911375967 6.722071735911375967 xy final -1.0805387166305294869e-08 xz final -1.2964977945398079967e-06 yz final 4.7431551804024134635e-09 remap Changing box ... triclinic box = (-4.2983514 -2.4810292 -6.72039) to (4.2983514 2.4810292 6.72039) with tilt (-1.0802684e-08 -1.2961734e-06 4.7419685e-09) triclinic box = (-4.2983514 -2.48165 -6.72039) to (4.2983514 2.48165 6.72039) with tilt (-1.0802684e-08 -1.2961734e-06 4.7419685e-09) triclinic box = (-4.2983514 -2.48165 -6.7220717) to (4.2983514 2.48165 6.7220717) with tilt (-1.0802684e-08 -1.2961734e-06 4.7419685e-09) triclinic box = (-4.2983514 -2.48165 -6.7220717) to (4.2983514 2.48165 6.7220717) with tilt (-1.0805387e-08 -1.2961734e-06 4.7419685e-09) triclinic box = (-4.2983514 -2.48165 -6.7220717) to (4.2983514 2.48165 6.7220717) with tilt (-1.0805387e-08 -1.2964978e-06 4.7419685e-09) triclinic box = (-4.2983514 -2.48165 -6.7220717) to (4.2983514 2.48165 6.7220717) with tilt (-1.0805387e-08 -1.2964978e-06 4.7431552e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30844155 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020053103 estimated relative force accuracy = 6.0389323e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 302 0.0077072857 -10.323614 3909.4476 3912.9502 7921.287 -0.080037528 0.042445143 0.35516055 -238.06819 3858.3248 3861.7816 7817.7024 -0.078990899 0.041890099 0.35051621 Loop time of 7.51e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36132 ave 36132 max 36132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36132 Ave neighs/atom = 602.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5179.2695904443935433 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 -4.299426801543482668 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.299426801543482668 4.299426801543482668 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.299426801543482668 4.299426801543482668 y final -2.4822709264929319062 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.299426801543482668 4.299426801543482668 y final -2.4822709264929319062 2.4822709264929319062 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.299426801543482668 4.299426801543482668 y final -2.4822709264929319062 2.4822709264929319062 z final -6.7237535151798057953 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.299426801543482668 4.299426801543482668 y final -2.4822709264929319062 2.4822709264929319062 z final -6.7237535151798057953 6.7237535151798057953 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.299426801543482668 4.299426801543482668 y final -2.4822709264929319062 2.4822709264929319062 z final -6.7237535151798057953 6.7237535151798057953 xy final -1.080809054062761334e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.299426801543482668 4.299426801543482668 y final -2.4822709264929319062 2.4822709264929319062 z final -6.7237535151798057953 6.7237535151798057953 xy final -1.080809054062761334e-08 xz final -1.2968221622642363176e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.299426801543482668 4.299426801543482668 y final -2.4822709264929319062 2.4822709264929319062 z final -6.7237535151798057953 6.7237535151798057953 xy final -1.080809054062761334e-08 xz final -1.2968221622642363176e-06 yz final 4.7443418592066177706e-09 remap Changing box ... triclinic box = (-4.2994268 -2.48165 -6.7220717) to (4.2994268 2.48165 6.7220717) with tilt (-1.0805387e-08 -1.2964978e-06 4.7431552e-09) triclinic box = (-4.2994268 -2.4822709 -6.7220717) to (4.2994268 2.4822709 6.7220717) with tilt (-1.0805387e-08 -1.2964978e-06 4.7431552e-09) triclinic box = (-4.2994268 -2.4822709 -6.7237535) to (4.2994268 2.4822709 6.7237535) with tilt (-1.0805387e-08 -1.2964978e-06 4.7431552e-09) triclinic box = (-4.2994268 -2.4822709 -6.7237535) to (4.2994268 2.4822709 6.7237535) with tilt (-1.0808091e-08 -1.2964978e-06 4.7431552e-09) triclinic box = (-4.2994268 -2.4822709 -6.7237535) to (4.2994268 2.4822709 6.7237535) with tilt (-1.0808091e-08 -1.2968222e-06 4.7431552e-09) triclinic box = (-4.2994268 -2.4822709 -6.7237535) to (4.2994268 2.4822709 6.7237535) with tilt (-1.0808091e-08 -1.2968222e-06 4.7443419e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30843044 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020061478 estimated relative force accuracy = 6.0414546e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 302 0.0052620124 -10.323622 1865.0899 1869.0477 6107.0167 0.003786208 0.061520928 0.0054522751 -238.06837 1840.7006 1844.6066 6027.1569 0.0037366967 0.060716435 0.0053809772 Loop time of 6.51e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36132 ave 36132 max 36132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36132 Ave neighs/atom = 602.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3237.4880426982290373 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 -4.300502195941066752 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.300502195941066752 4.300502195941066752 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.300502195941066752 4.300502195941066752 y final -2.4828918046636401229 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.300502195941066752 4.300502195941066752 y final -2.4828918046636401229 2.4828918046636401229 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.300502195941066752 4.300502195941066752 y final -2.4828918046636401229 2.4828918046636401229 z final -6.7254352944482347354 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.300502195941066752 4.300502195941066752 y final -2.4828918046636401229 2.4828918046636401229 z final -6.7254352944482347354 6.7254352944482347354 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.300502195941066752 4.300502195941066752 y final -2.4828918046636401229 2.4828918046636401229 z final -6.7254352944482347354 6.7254352944482347354 xy final -1.0810793914949930156e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.300502195941066752 4.300502195941066752 y final -2.4828918046636401229 2.4828918046636401229 z final -6.7254352944482347354 6.7254352944482347354 xy final -1.0810793914949930156e-08 xz final -1.2971465299886644267e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.300502195941066752 4.300502195941066752 y final -2.4828918046636401229 2.4828918046636401229 z final -6.7254352944482347354 6.7254352944482347354 xy final -1.0810793914949930156e-08 xz final -1.2971465299886644267e-06 yz final 4.7455285380108212505e-09 remap Changing box ... triclinic box = (-4.3005022 -2.4822709 -6.7237535) to (4.3005022 2.4822709 6.7237535) with tilt (-1.0808091e-08 -1.2968222e-06 4.7443419e-09) triclinic box = (-4.3005022 -2.4828918 -6.7237535) to (4.3005022 2.4828918 6.7237535) with tilt (-1.0808091e-08 -1.2968222e-06 4.7443419e-09) triclinic box = (-4.3005022 -2.4828918 -6.7254353) to (4.3005022 2.4828918 6.7254353) with tilt (-1.0808091e-08 -1.2968222e-06 4.7443419e-09) triclinic box = (-4.3005022 -2.4828918 -6.7254353) to (4.3005022 2.4828918 6.7254353) with tilt (-1.0810794e-08 -1.2968222e-06 4.7443419e-09) triclinic box = (-4.3005022 -2.4828918 -6.7254353) to (4.3005022 2.4828918 6.7254353) with tilt (-1.0810794e-08 -1.2971465e-06 4.7443419e-09) triclinic box = (-4.3005022 -2.4828918 -6.7254353) to (4.3005022 2.4828918 6.7254353) with tilt (-1.0810794e-08 -1.2971465e-06 4.7455285e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30841932 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020069865 estimated relative force accuracy = 6.0439802e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 302 0.0033836406 -10.323637 -172.40476 -168.45257 4298.0473 -0.00081633611 0.053382686 0.0015141715 -238.06872 -170.15027 -166.24976 4241.8428 -0.0008056611 0.052684615 0.0014943711 Loop time of 6.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36132 ave 36132 max 36132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36132 Ave neighs/atom = 602.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1301.8142712988367293 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 -4.3015775903386517243 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3015775903386517243 4.3015775903386517243 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3015775903386517243 4.3015775903386517243 y final -2.4835126828343487837 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3015775903386517243 4.3015775903386517243 y final -2.4835126828343487837 2.4835126828343487837 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3015775903386517243 4.3015775903386517243 y final -2.4835126828343487837 2.4835126828343487837 z final -6.7271170737166636755 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3015775903386517243 4.3015775903386517243 y final -2.4835126828343487837 2.4835126828343487837 z final -6.7271170737166636755 6.7271170737166636755 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3015775903386517243 4.3015775903386517243 y final -2.4835126828343487837 2.4835126828343487837 z final -6.7271170737166636755 6.7271170737166636755 xy final -1.0813497289272248627e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3015775903386517243 4.3015775903386517243 y final -2.4835126828343487837 2.4835126828343487837 z final -6.7271170737166636755 6.7271170737166636755 xy final -1.0813497289272248627e-08 xz final -1.2974708977130927476e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3015775903386517243 4.3015775903386517243 y final -2.4835126828343487837 2.4835126828343487837 z final -6.7271170737166636755 6.7271170737166636755 xy final -1.0813497289272248627e-08 xz final -1.2974708977130927476e-06 yz final 4.7467152168150247304e-09 remap Changing box ... triclinic box = (-4.3015776 -2.4828918 -6.7254353) to (4.3015776 2.4828918 6.7254353) with tilt (-1.0810794e-08 -1.2971465e-06 4.7455285e-09) triclinic box = (-4.3015776 -2.4835127 -6.7254353) to (4.3015776 2.4835127 6.7254353) with tilt (-1.0810794e-08 -1.2971465e-06 4.7455285e-09) triclinic box = (-4.3015776 -2.4835127 -6.7271171) to (4.3015776 2.4835127 6.7271171) with tilt (-1.0810794e-08 -1.2971465e-06 4.7455285e-09) triclinic box = (-4.3015776 -2.4835127 -6.7271171) to (4.3015776 2.4835127 6.7271171) with tilt (-1.0813497e-08 -1.2971465e-06 4.7455285e-09) triclinic box = (-4.3015776 -2.4835127 -6.7271171) to (4.3015776 2.4835127 6.7271171) with tilt (-1.0813497e-08 -1.2974709e-06 4.7455285e-09) triclinic box = (-4.3015776 -2.4835127 -6.7271171) to (4.3015776 2.4835127 6.7271171) with tilt (-1.0813497e-08 -1.2974709e-06 4.7467152e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30840821 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020078262 estimated relative force accuracy = 6.0465091e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 302 0.0015767041 -10.323636 -2197.8929 -2193.947 2499.0853 0.0027198767 0.052256518 -0.00028161591 -238.0687 -2169.1516 -2165.2573 2466.4054 0.0026843096 0.051573174 -0.00027793329 Loop time of 6.81e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36132 ave 36132 max 36132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36132 Ave neighs/atom = 602.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 622.66785100582785617 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 -4.3026529847362366965 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3026529847362366965 4.3026529847362366965 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3026529847362366965 4.3026529847362366965 y final -2.4841335610050574445 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3026529847362366965 4.3026529847362366965 y final -2.4841335610050574445 2.4841335610050574445 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3026529847362366965 4.3026529847362366965 y final -2.4841335610050574445 2.4841335610050574445 z final -6.7287988529850935038 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3026529847362366965 4.3026529847362366965 y final -2.4841335610050574445 2.4841335610050574445 z final -6.7287988529850935038 6.7287988529850935038 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3026529847362366965 4.3026529847362366965 y final -2.4841335610050574445 2.4841335610050574445 z final -6.7287988529850935038 6.7287988529850935038 xy final -1.0816200663594567098e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3026529847362366965 4.3026529847362366965 y final -2.4841335610050574445 2.4841335610050574445 z final -6.7287988529850935038 6.7287988529850935038 xy final -1.0816200663594567098e-08 xz final -1.2977952654375210685e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3026529847362366965 4.3026529847362366965 y final -2.4841335610050574445 2.4841335610050574445 z final -6.7287988529850935038 6.7287988529850935038 xy final -1.0816200663594567098e-08 xz final -1.2977952654375210685e-06 yz final 4.7479018956192290375e-09 remap Changing box ... triclinic box = (-4.302653 -2.4835127 -6.7271171) to (4.302653 2.4835127 6.7271171) with tilt (-1.0813497e-08 -1.2974709e-06 4.7467152e-09) triclinic box = (-4.302653 -2.4841336 -6.7271171) to (4.302653 2.4841336 6.7271171) with tilt (-1.0813497e-08 -1.2974709e-06 4.7467152e-09) triclinic box = (-4.302653 -2.4841336 -6.7287989) to (4.302653 2.4841336 6.7287989) with tilt (-1.0813497e-08 -1.2974709e-06 4.7467152e-09) triclinic box = (-4.302653 -2.4841336 -6.7287989) to (4.302653 2.4841336 6.7287989) with tilt (-1.0816201e-08 -1.2974709e-06 4.7467152e-09) triclinic box = (-4.302653 -2.4841336 -6.7287989) to (4.302653 2.4841336 6.7287989) with tilt (-1.0816201e-08 -1.2977953e-06 4.7467152e-09) triclinic box = (-4.302653 -2.4841336 -6.7287989) to (4.302653 2.4841336 6.7287989) with tilt (-1.0816201e-08 -1.2977953e-06 4.7479019e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3083971 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020086671 estimated relative force accuracy = 6.0490413e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 302 0.002079174 -10.323631 -4216.8248 -4212.8914 707.68691 0.0033648839 0.042452254 -0.0025596619 -238.06858 -4161.6825 -4157.8005 698.43268 0.0033208822 0.041897117 -0.0025261899 Loop time of 6.62e-07 on 1 procs for 0 steps with 60 atoms 302.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.62e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36132 ave 36132 max 36132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36132 Ave neighs/atom = 602.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3037283791338207806 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3037283791338207806 4.3037283791338207806 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3037283791338207806 4.3037283791338207806 y final -2.4847544391757656612 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3037283791338207806 4.3037283791338207806 y final -2.4847544391757656612 2.4847544391757656612 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3037283791338207806 4.3037283791338207806 y final -2.4847544391757656612 2.4847544391757656612 z final -6.7304806322535215557 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3037283791338207806 4.3037283791338207806 y final -2.4847544391757656612 2.4847544391757656612 z final -6.7304806322535215557 6.7304806322535215557 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3037283791338207806 4.3037283791338207806 y final -2.4847544391757656612 2.4847544391757656612 z final -6.7304806322535215557 6.7304806322535215557 xy final -1.0818904037916883914e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3037283791338207806 4.3037283791338207806 y final -2.4847544391757656612 2.4847544391757656612 z final -6.7304806322535215557 6.7304806322535215557 xy final -1.0818904037916883914e-08 xz final -1.2981196331619491776e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3037283791338207806 4.3037283791338207806 y final -2.4847544391757656612 2.4847544391757656612 z final -6.7304806322535215557 6.7304806322535215557 xy final -1.0818904037916883914e-08 xz final -1.2981196331619491776e-06 yz final 4.7490885744234316902e-09 remap Changing box ... triclinic box = (-4.3037284 -2.4841336 -6.7287989) to (4.3037284 2.4841336 6.7287989) with tilt (-1.0816201e-08 -1.2977953e-06 4.7479019e-09) triclinic box = (-4.3037284 -2.4847544 -6.7287989) to (4.3037284 2.4847544 6.7287989) with tilt (-1.0816201e-08 -1.2977953e-06 4.7479019e-09) triclinic box = (-4.3037284 -2.4847544 -6.7304806) to (4.3037284 2.4847544 6.7304806) with tilt (-1.0816201e-08 -1.2977953e-06 4.7479019e-09) triclinic box = (-4.3037284 -2.4847544 -6.7304806) to (4.3037284 2.4847544 6.7304806) with tilt (-1.0818904e-08 -1.2977953e-06 4.7479019e-09) triclinic box = (-4.3037284 -2.4847544 -6.7304806) to (4.3037284 2.4847544 6.7304806) with tilt (-1.0818904e-08 -1.2981196e-06 4.7479019e-09) triclinic box = (-4.3037284 -2.4847544 -6.7304806) to (4.3037284 2.4847544 6.7304806) with tilt (-1.0818904e-08 -1.2981196e-06 4.7490886e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30838599 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002009509 estimated relative force accuracy = 6.0515767e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 302 0.0044932494 -10.323612 -6221.972 -6218.0446 -1072.8119 3.7208537e-05 0.047576113 0.0057453633 -238.06815 -6140.6089 -6136.7329 -1058.783 3.672197e-05 0.046953973 0.0056702328 Loop time of 7.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36132 ave 36132 max 36132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36132 Ave neighs/atom = 602.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3048037735314057528 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3048037735314057528 4.3048037735314057528 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3048037735314057528 4.3048037735314057528 y final -2.4853753173464747661 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3048037735314057528 4.3048037735314057528 y final -2.4853753173464747661 2.4853753173464747661 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3048037735314057528 4.3048037735314057528 y final -2.4853753173464747661 2.4853753173464747661 z final -6.732162411521951384 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3048037735314057528 4.3048037735314057528 y final -2.4853753173464747661 2.4853753173464747661 z final -6.732162411521951384 6.732162411521951384 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3048037735314057528 4.3048037735314057528 y final -2.4853753173464747661 2.4853753173464747661 z final -6.732162411521951384 6.732162411521951384 xy final -1.0821607412239202385e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3048037735314057528 4.3048037735314057528 y final -2.4853753173464747661 2.4853753173464747661 z final -6.732162411521951384 6.732162411521951384 xy final -1.0821607412239202385e-08 xz final -1.2984440008863774985e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3048037735314057528 4.3048037735314057528 y final -2.4853753173464747661 2.4853753173464747661 z final -6.732162411521951384 6.732162411521951384 xy final -1.0821607412239202385e-08 xz final -1.2984440008863774985e-06 yz final 4.7502752532276359973e-09 remap Changing box ... triclinic box = (-4.3048038 -2.4847544 -6.7304806) to (4.3048038 2.4847544 6.7304806) with tilt (-1.0818904e-08 -1.2981196e-06 4.7490886e-09) triclinic box = (-4.3048038 -2.4853753 -6.7304806) to (4.3048038 2.4853753 6.7304806) with tilt (-1.0818904e-08 -1.2981196e-06 4.7490886e-09) triclinic box = (-4.3048038 -2.4853753 -6.7321624) to (4.3048038 2.4853753 6.7321624) with tilt (-1.0818904e-08 -1.2981196e-06 4.7490886e-09) triclinic box = (-4.3048038 -2.4853753 -6.7321624) to (4.3048038 2.4853753 6.7321624) with tilt (-1.0821607e-08 -1.2981196e-06 4.7490886e-09) triclinic box = (-4.3048038 -2.4853753 -6.7321624) to (4.3048038 2.4853753 6.7321624) with tilt (-1.0821607e-08 -1.298444e-06 4.7490886e-09) triclinic box = (-4.3048038 -2.4853753 -6.7321624) to (4.3048038 2.4853753 6.7321624) with tilt (-1.0821607e-08 -1.298444e-06 4.7502753e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30837488 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002010352 estimated relative force accuracy = 6.0541155e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 302 0.0068987663 -10.323581 -8216.4598 -8212.5415 -2839.1363 -0.0068423084 0.010080532 0.039004844 -238.06744 -8109.0153 -8105.1483 -2802.0097 -0.0067528333 0.0099487112 0.038494788 Loop time of 7.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36132 ave 36132 max 36132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36132 Ave neighs/atom = 602.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3058791679289898369 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3058791679289898369 4.3058791679289898369 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3058791679289898369 4.3058791679289898369 y final -2.4859961955171829828 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3058791679289898369 4.3058791679289898369 y final -2.4859961955171829828 2.4859961955171829828 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3058791679289898369 4.3058791679289898369 y final -2.4859961955171829828 2.4859961955171829828 z final -6.7338441907903794359 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3058791679289898369 4.3058791679289898369 y final -2.4859961955171829828 2.4859961955171829828 z final -6.7338441907903794359 6.7338441907903794359 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3058791679289898369 4.3058791679289898369 y final -2.4859961955171829828 2.4859961955171829828 z final -6.7338441907903794359 6.7338441907903794359 xy final -1.0824310786561519201e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3058791679289898369 4.3058791679289898369 y final -2.4859961955171829828 2.4859961955171829828 z final -6.7338441907903794359 6.7338441907903794359 xy final -1.0824310786561519201e-08 xz final -1.2987683686108056076e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3058791679289898369 4.3058791679289898369 y final -2.4859961955171829828 2.4859961955171829828 z final -6.7338441907903794359 6.7338441907903794359 xy final -1.0824310786561519201e-08 xz final -1.2987683686108056076e-06 yz final 4.7514619320318394772e-09 remap Changing box ... triclinic box = (-4.3058792 -2.4853753 -6.7321624) to (4.3058792 2.4853753 6.7321624) with tilt (-1.0821607e-08 -1.298444e-06 4.7502753e-09) triclinic box = (-4.3058792 -2.4859962 -6.7321624) to (4.3058792 2.4859962 6.7321624) with tilt (-1.0821607e-08 -1.298444e-06 4.7502753e-09) triclinic box = (-4.3058792 -2.4859962 -6.7338442) to (4.3058792 2.4859962 6.7338442) with tilt (-1.0821607e-08 -1.298444e-06 4.7502753e-09) triclinic box = (-4.3058792 -2.4859962 -6.7338442) to (4.3058792 2.4859962 6.7338442) with tilt (-1.0824311e-08 -1.298444e-06 4.7502753e-09) triclinic box = (-4.3058792 -2.4859962 -6.7338442) to (4.3058792 2.4859962 6.7338442) with tilt (-1.0824311e-08 -1.2987684e-06 4.7502753e-09) triclinic box = (-4.3058792 -2.4859962 -6.7338442) to (4.3058792 2.4859962 6.7338442) with tilt (-1.0824311e-08 -1.2987684e-06 4.7514619e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30836377 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020111962 estimated relative force accuracy = 6.0566575e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 302 0.0092928249 -10.323542 -10199.048 -10195.151 -4593.8399 -0.0019066402 0.040776402 0.00010005827 -238.06653 -10065.678 -10061.832 -4533.7675 -0.0018817076 0.04024318 9.8749838e-05 Loop time of 6.92e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36132 ave 36132 max 36132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36132 Ave neighs/atom = 602.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3069545623265748091 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3069545623265748091 4.3069545623265748091 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3069545623265748091 4.3069545623265748091 y final -2.4866170736878916436 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3069545623265748091 4.3069545623265748091 y final -2.4866170736878916436 2.4866170736878916436 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3069545623265748091 4.3069545623265748091 y final -2.4866170736878916436 2.4866170736878916436 z final -6.7355259700588092642 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3069545623265748091 4.3069545623265748091 y final -2.4866170736878916436 2.4866170736878916436 z final -6.7355259700588092642 6.7355259700588092642 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3069545623265748091 4.3069545623265748091 y final -2.4866170736878916436 2.4866170736878916436 z final -6.7355259700588092642 6.7355259700588092642 xy final -1.0827014160883839327e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3069545623265748091 4.3069545623265748091 y final -2.4866170736878916436 2.4866170736878916436 z final -6.7355259700588092642 6.7355259700588092642 xy final -1.0827014160883839327e-08 xz final -1.2990927363352341403e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3069545623265748091 4.3069545623265748091 y final -2.4866170736878916436 2.4866170736878916436 z final -6.7355259700588092642 6.7355259700588092642 xy final -1.0827014160883839327e-08 xz final -1.2990927363352341403e-06 yz final 4.7526486108360437843e-09 remap Changing box ... triclinic box = (-4.3069546 -2.4859962 -6.7338442) to (4.3069546 2.4859962 6.7338442) with tilt (-1.0824311e-08 -1.2987684e-06 4.7514619e-09) triclinic box = (-4.3069546 -2.4866171 -6.7338442) to (4.3069546 2.4866171 6.7338442) with tilt (-1.0824311e-08 -1.2987684e-06 4.7514619e-09) triclinic box = (-4.3069546 -2.4866171 -6.735526) to (4.3069546 2.4866171 6.735526) with tilt (-1.0824311e-08 -1.2987684e-06 4.7514619e-09) triclinic box = (-4.3069546 -2.4866171 -6.735526) to (4.3069546 2.4866171 6.735526) with tilt (-1.0827014e-08 -1.2987684e-06 4.7514619e-09) triclinic box = (-4.3069546 -2.4866171 -6.735526) to (4.3069546 2.4866171 6.735526) with tilt (-1.0827014e-08 -1.2990927e-06 4.7514619e-09) triclinic box = (-4.3069546 -2.4866171 -6.735526) to (4.3069546 2.4866171 6.735526) with tilt (-1.0827014e-08 -1.2990927e-06 4.7526486e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30649957 grid = 15 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002313026 estimated relative force accuracy = 6.965609e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16632 4320 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.77 | 7.77 | 7.77 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 302 0.011674678 -10.323495 -12172.77 -12168.848 -6346.6888 -0.0055639127 0.03504338 -0.0043002252 -238.06546 -12013.59 -12009.719 -6263.6949 -0.0054911549 0.034585127 -0.0042439923 Loop time of 7.32e-07 on 1 procs for 0 steps with 60 atoms 273.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.32e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36060 ave 36060 max 36060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36060 Ave neighs/atom = 601 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3080299567241597813 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3080299567241597813 4.3080299567241597813 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3080299567241597813 4.3080299567241597813 y final -2.4872379518586003044 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3080299567241597813 4.3080299567241597813 y final -2.4872379518586003044 2.4872379518586003044 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3080299567241597813 4.3080299567241597813 y final -2.4872379518586003044 2.4872379518586003044 z final -6.7372077493272390925 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3080299567241597813 4.3080299567241597813 y final -2.4872379518586003044 2.4872379518586003044 z final -6.7372077493272390925 6.7372077493272390925 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3080299567241597813 4.3080299567241597813 y final -2.4872379518586003044 2.4872379518586003044 z final -6.7372077493272390925 6.7372077493272390925 xy final -1.0829717535206157797e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3080299567241597813 4.3080299567241597813 y final -2.4872379518586003044 2.4872379518586003044 z final -6.7372077493272390925 6.7372077493272390925 xy final -1.0829717535206157797e-08 xz final -1.2994171040596624612e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3080299567241597813 4.3080299567241597813 y final -2.4872379518586003044 2.4872379518586003044 z final -6.7372077493272390925 6.7372077493272390925 xy final -1.0829717535206157797e-08 xz final -1.2994171040596624612e-06 yz final 4.7538352896402472642e-09 remap Changing box ... triclinic box = (-4.30803 -2.4866171 -6.735526) to (4.30803 2.4866171 6.735526) with tilt (-1.0827014e-08 -1.2990927e-06 4.7526486e-09) triclinic box = (-4.30803 -2.487238 -6.735526) to (4.30803 2.487238 6.735526) with tilt (-1.0827014e-08 -1.2990927e-06 4.7526486e-09) triclinic box = (-4.30803 -2.487238 -6.7372077) to (4.30803 2.487238 6.7372077) with tilt (-1.0827014e-08 -1.2990927e-06 4.7526486e-09) triclinic box = (-4.30803 -2.487238 -6.7372077) to (4.30803 2.487238 6.7372077) with tilt (-1.0829718e-08 -1.2990927e-06 4.7526486e-09) triclinic box = (-4.30803 -2.487238 -6.7372077) to (4.30803 2.487238 6.7372077) with tilt (-1.0829718e-08 -1.2994171e-06 4.7526486e-09) triclinic box = (-4.30803 -2.487238 -6.7372077) to (4.30803 2.487238 6.7372077) with tilt (-1.0829718e-08 -1.2994171e-06 4.7538353e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30834154 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020128877 estimated relative force accuracy = 6.0617514e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 302 0.014050396 -10.323445 -14137.717 -14133.825 -8090.4556 0.0027683502 0.039335435 -0.0056067339 -238.06429 -13952.842 -13949.001 -7984.6589 0.0027321493 0.038821056 -0.0055334161 Loop time of 6.71e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36060 ave 36060 max 36060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36060 Ave neighs/atom = 601 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3091053511217438654 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3091053511217438654 4.3091053511217438654 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3091053511217438654 4.3091053511217438654 y final -2.4878588300293085211 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3091053511217438654 4.3091053511217438654 y final -2.4878588300293085211 2.4878588300293085211 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3091053511217438654 4.3091053511217438654 y final -2.4878588300293085211 2.4878588300293085211 z final -6.7388895285956671444 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3091053511217438654 4.3091053511217438654 y final -2.4878588300293085211 2.4878588300293085211 z final -6.7388895285956671444 6.7388895285956671444 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3091053511217438654 4.3091053511217438654 y final -2.4878588300293085211 2.4878588300293085211 z final -6.7388895285956671444 6.7388895285956671444 xy final -1.0832420909528474614e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3091053511217438654 4.3091053511217438654 y final -2.4878588300293085211 2.4878588300293085211 z final -6.7388895285956671444 6.7388895285956671444 xy final -1.0832420909528474614e-08 xz final -1.2997414717840905703e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3091053511217438654 4.3091053511217438654 y final -2.4878588300293085211 2.4878588300293085211 z final -6.7388895285956671444 6.7388895285956671444 xy final -1.0832420909528474614e-08 xz final -1.2997414717840905703e-06 yz final 4.7550219684444507441e-09 remap Changing box ... triclinic box = (-4.3091054 -2.487238 -6.7372077) to (4.3091054 2.487238 6.7372077) with tilt (-1.0829718e-08 -1.2994171e-06 4.7538353e-09) triclinic box = (-4.3091054 -2.4878588 -6.7372077) to (4.3091054 2.4878588 6.7372077) with tilt (-1.0829718e-08 -1.2994171e-06 4.7538353e-09) triclinic box = (-4.3091054 -2.4878588 -6.7388895) to (4.3091054 2.4878588 6.7388895) with tilt (-1.0829718e-08 -1.2994171e-06 4.7538353e-09) triclinic box = (-4.3091054 -2.4878588 -6.7388895) to (4.3091054 2.4878588 6.7388895) with tilt (-1.0832421e-08 -1.2994171e-06 4.7538353e-09) triclinic box = (-4.3091054 -2.4878588 -6.7388895) to (4.3091054 2.4878588 6.7388895) with tilt (-1.0832421e-08 -1.2997415e-06 4.7538353e-09) triclinic box = (-4.3091054 -2.4878588 -6.7388895) to (4.3091054 2.4878588 6.7388895) with tilt (-1.0832421e-08 -1.2997415e-06 4.755022e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30833043 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020137351 estimated relative force accuracy = 6.0643033e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 302 0.016416115 -10.32339 -16092.322 -16088.444 -9826.2171 0.0049337762 0.032243551 0.00030015974 -238.06302 -15881.887 -15878.06 -9697.7223 0.0048692585 0.031821911 0.00029623463 Loop time of 7.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36060 ave 36060 max 36060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36060 Ave neighs/atom = 601 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3101807455193288376 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3101807455193288376 4.3101807455193288376 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3101807455193288376 4.3101807455193288376 y final -2.488479708200017626 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3101807455193288376 4.3101807455193288376 y final -2.488479708200017626 2.488479708200017626 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3101807455193288376 4.3101807455193288376 y final -2.488479708200017626 2.488479708200017626 z final -6.7405713078640969727 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3101807455193288376 4.3101807455193288376 y final -2.488479708200017626 2.488479708200017626 z final -6.7405713078640969727 6.7405713078640969727 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3101807455193288376 4.3101807455193288376 y final -2.488479708200017626 2.488479708200017626 z final -6.7405713078640969727 6.7405713078640969727 xy final -1.0835124283850793085e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3101807455193288376 4.3101807455193288376 y final -2.488479708200017626 2.488479708200017626 z final -6.7405713078640969727 6.7405713078640969727 xy final -1.0835124283850793085e-08 xz final -1.3000658395085188912e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3101807455193288376 4.3101807455193288376 y final -2.488479708200017626 2.488479708200017626 z final -6.7405713078640969727 6.7405713078640969727 xy final -1.0835124283850793085e-08 xz final -1.3000658395085188912e-06 yz final 4.7562086472486550512e-09 remap Changing box ... triclinic box = (-4.3101807 -2.4878588 -6.7388895) to (4.3101807 2.4878588 6.7388895) with tilt (-1.0832421e-08 -1.2997415e-06 4.755022e-09) triclinic box = (-4.3101807 -2.4884797 -6.7388895) to (4.3101807 2.4884797 6.7388895) with tilt (-1.0832421e-08 -1.2997415e-06 4.755022e-09) triclinic box = (-4.3101807 -2.4884797 -6.7405713) to (4.3101807 2.4884797 6.7405713) with tilt (-1.0832421e-08 -1.2997415e-06 4.755022e-09) triclinic box = (-4.3101807 -2.4884797 -6.7405713) to (4.3101807 2.4884797 6.7405713) with tilt (-1.0835124e-08 -1.2997415e-06 4.755022e-09) triclinic box = (-4.3101807 -2.4884797 -6.7405713) to (4.3101807 2.4884797 6.7405713) with tilt (-1.0835124e-08 -1.3000658e-06 4.755022e-09) triclinic box = (-4.3101807 -2.4884797 -6.7405713) to (4.3101807 2.4884797 6.7405713) with tilt (-1.0835124e-08 -1.3000658e-06 4.7562086e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30831932 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020145835 estimated relative force accuracy = 6.0668585e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 302 0.01877064 -10.32332 -18035.878 -18031.988 -11551.866 0.001570563 0.03292844 0.00082295275 -238.06142 -17800.028 -17796.188 -11400.805 0.0015500252 0.032497843 0.00081219122 Loop time of 7.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36060 ave 36060 max 36060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36060 Ave neighs/atom = 601 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3112561399169138099 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3112561399169138099 4.3112561399169138099 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3112561399169138099 4.3112561399169138099 y final -2.4891005863707262868 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3112561399169138099 4.3112561399169138099 y final -2.4891005863707262868 2.4891005863707262868 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3112561399169138099 4.3112561399169138099 y final -2.4891005863707262868 2.4891005863707262868 z final -6.7422530871325268009 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3112561399169138099 4.3112561399169138099 y final -2.4891005863707262868 2.4891005863707262868 z final -6.7422530871325268009 6.7422530871325268009 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3112561399169138099 4.3112561399169138099 y final -2.4891005863707262868 2.4891005863707262868 z final -6.7422530871325268009 6.7422530871325268009 xy final -1.0837827658173111555e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3112561399169138099 4.3112561399169138099 y final -2.4891005863707262868 2.4891005863707262868 z final -6.7422530871325268009 6.7422530871325268009 xy final -1.0837827658173111555e-08 xz final -1.3003902072329472121e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3112561399169138099 4.3112561399169138099 y final -2.4891005863707262868 2.4891005863707262868 z final -6.7422530871325268009 6.7422530871325268009 xy final -1.0837827658173111555e-08 xz final -1.3003902072329472121e-06 yz final 4.7573953260528585311e-09 remap Changing box ... triclinic box = (-4.3112561 -2.4884797 -6.7405713) to (4.3112561 2.4884797 6.7405713) with tilt (-1.0835124e-08 -1.3000658e-06 4.7562086e-09) triclinic box = (-4.3112561 -2.4891006 -6.7405713) to (4.3112561 2.4891006 6.7405713) with tilt (-1.0835124e-08 -1.3000658e-06 4.7562086e-09) triclinic box = (-4.3112561 -2.4891006 -6.7422531) to (4.3112561 2.4891006 6.7422531) with tilt (-1.0835124e-08 -1.3000658e-06 4.7562086e-09) triclinic box = (-4.3112561 -2.4891006 -6.7422531) to (4.3112561 2.4891006 6.7422531) with tilt (-1.0837828e-08 -1.3000658e-06 4.7562086e-09) triclinic box = (-4.3112561 -2.4891006 -6.7422531) to (4.3112561 2.4891006 6.7422531) with tilt (-1.0837828e-08 -1.3003902e-06 4.7562086e-09) triclinic box = (-4.3112561 -2.4891006 -6.7422531) to (4.3112561 2.4891006 6.7422531) with tilt (-1.0837828e-08 -1.3003902e-06 4.7573953e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30830821 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020154331 estimated relative force accuracy = 6.0694169e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 302 0.02111417 -10.323243 -19970.57 -19966.722 -13268.497 -0.0043547033 0.033588417 -0.00054211976 -238.05965 -19709.42 -19705.622 -13094.988 -0.004297758 0.03314919 -0.0005350306 Loop time of 6.51e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36060 ave 36060 max 36060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36060 Ave neighs/atom = 601 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3123315343144978939 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3123315343144978939 4.3123315343144978939 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3123315343144978939 4.3123315343144978939 y final -2.4897214645414345036 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3123315343144978939 4.3123315343144978939 y final -2.4897214645414345036 2.4897214645414345036 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3123315343144978939 4.3123315343144978939 y final -2.4897214645414345036 2.4897214645414345036 z final -6.7439348664009548528 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3123315343144978939 4.3123315343144978939 y final -2.4897214645414345036 2.4897214645414345036 z final -6.7439348664009548528 6.7439348664009548528 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3123315343144978939 4.3123315343144978939 y final -2.4897214645414345036 2.4897214645414345036 z final -6.7439348664009548528 6.7439348664009548528 xy final -1.0840531032495428372e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3123315343144978939 4.3123315343144978939 y final -2.4897214645414345036 2.4897214645414345036 z final -6.7439348664009548528 6.7439348664009548528 xy final -1.0840531032495428372e-08 xz final -1.3007145749573753212e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3123315343144978939 4.3123315343144978939 y final -2.4897214645414345036 2.4897214645414345036 z final -6.7439348664009548528 6.7439348664009548528 xy final -1.0840531032495428372e-08 xz final -1.3007145749573753212e-06 yz final 4.758582004857062011e-09 remap Changing box ... triclinic box = (-4.3123315 -2.4891006 -6.7422531) to (4.3123315 2.4891006 6.7422531) with tilt (-1.0837828e-08 -1.3003902e-06 4.7573953e-09) triclinic box = (-4.3123315 -2.4897215 -6.7422531) to (4.3123315 2.4897215 6.7422531) with tilt (-1.0837828e-08 -1.3003902e-06 4.7573953e-09) triclinic box = (-4.3123315 -2.4897215 -6.7439349) to (4.3123315 2.4897215 6.7439349) with tilt (-1.0837828e-08 -1.3003902e-06 4.7573953e-09) triclinic box = (-4.3123315 -2.4897215 -6.7439349) to (4.3123315 2.4897215 6.7439349) with tilt (-1.0840531e-08 -1.3003902e-06 4.7573953e-09) triclinic box = (-4.3123315 -2.4897215 -6.7439349) to (4.3123315 2.4897215 6.7439349) with tilt (-1.0840531e-08 -1.3007146e-06 4.7573953e-09) triclinic box = (-4.3123315 -2.4897215 -6.7439349) to (4.3123315 2.4897215 6.7439349) with tilt (-1.0840531e-08 -1.3007146e-06 4.758582e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30829711 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020162838 estimated relative force accuracy = 6.0719787e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 302 0.023449888 -10.32316 -21894.474 -21890.604 -14976.872 -0.0030611365 0.032164561 -0.0013541974 -238.05772 -21608.166 -21604.347 -14781.023 -0.0030211068 0.031743953 -0.0013364889 Loop time of 6.81e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36058 ave 36058 max 36058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36058 Ave neighs/atom = 600.96667 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3134069287120828662 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3134069287120828662 4.3134069287120828662 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3134069287120828662 4.3134069287120828662 y final -2.4903423427121431644 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3134069287120828662 4.3134069287120828662 y final -2.4903423427121431644 2.4903423427121431644 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3134069287120828662 4.3134069287120828662 y final -2.4903423427121431644 2.4903423427121431644 z final -6.7456166456693846811 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3134069287120828662 4.3134069287120828662 y final -2.4903423427121431644 2.4903423427121431644 z final -6.7456166456693846811 6.7456166456693846811 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3134069287120828662 4.3134069287120828662 y final -2.4903423427121431644 2.4903423427121431644 z final -6.7456166456693846811 6.7456166456693846811 xy final -1.0843234406817746843e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3134069287120828662 4.3134069287120828662 y final -2.4903423427121431644 2.4903423427121431644 z final -6.7456166456693846811 6.7456166456693846811 xy final -1.0843234406817746843e-08 xz final -1.3010389426818038538e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3134069287120828662 4.3134069287120828662 y final -2.4903423427121431644 2.4903423427121431644 z final -6.7456166456693846811 6.7456166456693846811 xy final -1.0843234406817746843e-08 xz final -1.3010389426818038538e-06 yz final 4.7597686836612663181e-09 remap Changing box ... triclinic box = (-4.3134069 -2.4897215 -6.7439349) to (4.3134069 2.4897215 6.7439349) with tilt (-1.0840531e-08 -1.3007146e-06 4.758582e-09) triclinic box = (-4.3134069 -2.4903423 -6.7439349) to (4.3134069 2.4903423 6.7439349) with tilt (-1.0840531e-08 -1.3007146e-06 4.758582e-09) triclinic box = (-4.3134069 -2.4903423 -6.7456166) to (4.3134069 2.4903423 6.7456166) with tilt (-1.0840531e-08 -1.3007146e-06 4.758582e-09) triclinic box = (-4.3134069 -2.4903423 -6.7456166) to (4.3134069 2.4903423 6.7456166) with tilt (-1.0843234e-08 -1.3007146e-06 4.758582e-09) triclinic box = (-4.3134069 -2.4903423 -6.7456166) to (4.3134069 2.4903423 6.7456166) with tilt (-1.0843234e-08 -1.3010389e-06 4.758582e-09) triclinic box = (-4.3134069 -2.4903423 -6.7456166) to (4.3134069 2.4903423 6.7456166) with tilt (-1.0843234e-08 -1.3010389e-06 4.7597687e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.308286 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020171355 estimated relative force accuracy = 6.0745437e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 302 0.02577657 -10.323066 -23808.175 -23804.343 -16676.315 -0.00022529589 0.026894785 0.0038400036 -238.05557 -23496.842 -23493.06 -16458.243 -0.00022234975 0.026543089 0.0037897889 Loop time of 6.72e-07 on 1 procs for 0 steps with 60 atoms 297.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.72e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35988 ave 35988 max 35988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35988 Ave neighs/atom = 599.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3144823231096669502 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3144823231096669502 4.3144823231096669502 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3144823231096669502 4.3144823231096669502 y final -2.4909632208828513811 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3144823231096669502 4.3144823231096669502 y final -2.4909632208828513811 2.4909632208828513811 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3144823231096669502 4.3144823231096669502 y final -2.4909632208828513811 2.4909632208828513811 z final -6.747298424937812733 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3144823231096669502 4.3144823231096669502 y final -2.4909632208828513811 2.4909632208828513811 z final -6.747298424937812733 6.747298424937812733 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3144823231096669502 4.3144823231096669502 y final -2.4909632208828513811 2.4909632208828513811 z final -6.747298424937812733 6.747298424937812733 xy final -1.0845937781140063659e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3144823231096669502 4.3144823231096669502 y final -2.4909632208828513811 2.4909632208828513811 z final -6.747298424937812733 6.747298424937812733 xy final -1.0845937781140063659e-08 xz final -1.301363310406231963e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3144823231096669502 4.3144823231096669502 y final -2.4909632208828513811 2.4909632208828513811 z final -6.747298424937812733 6.747298424937812733 xy final -1.0845937781140063659e-08 xz final -1.301363310406231963e-06 yz final 4.7609553624654689708e-09 remap Changing box ... triclinic box = (-4.3144823 -2.4903423 -6.7456166) to (4.3144823 2.4903423 6.7456166) with tilt (-1.0843234e-08 -1.3010389e-06 4.7597687e-09) triclinic box = (-4.3144823 -2.4909632 -6.7456166) to (4.3144823 2.4909632 6.7456166) with tilt (-1.0843234e-08 -1.3010389e-06 4.7597687e-09) triclinic box = (-4.3144823 -2.4909632 -6.7472984) to (4.3144823 2.4909632 6.7472984) with tilt (-1.0843234e-08 -1.3010389e-06 4.7597687e-09) triclinic box = (-4.3144823 -2.4909632 -6.7472984) to (4.3144823 2.4909632 6.7472984) with tilt (-1.0845938e-08 -1.3010389e-06 4.7597687e-09) triclinic box = (-4.3144823 -2.4909632 -6.7472984) to (4.3144823 2.4909632 6.7472984) with tilt (-1.0845938e-08 -1.3013633e-06 4.7597687e-09) triclinic box = (-4.3144823 -2.4909632 -6.7472984) to (4.3144823 2.4909632 6.7472984) with tilt (-1.0845938e-08 -1.3013633e-06 4.7609554e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30827489 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020179883 estimated relative force accuracy = 6.077112e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 302 0.028090683 -10.322963 -25712.421 -25708.571 -18362.202 0.0078801846 0.022559338 0.0033553022 -238.05318 -25376.187 -25372.387 -18122.084 0.0077771376 0.022264335 0.0033114258 Loop time of 8.71e-07 on 1 procs for 0 steps with 60 atoms 229.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.71e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35916 ave 35916 max 35916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35916 Ave neighs/atom = 598.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3155577175072519225 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3155577175072519225 4.3155577175072519225 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3155577175072519225 4.3155577175072519225 y final -2.491584099053560486 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3155577175072519225 4.3155577175072519225 y final -2.491584099053560486 2.491584099053560486 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3155577175072519225 4.3155577175072519225 y final -2.491584099053560486 2.491584099053560486 z final -6.7489802042062425613 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3155577175072519225 4.3155577175072519225 y final -2.491584099053560486 2.491584099053560486 z final -6.7489802042062425613 6.7489802042062425613 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3155577175072519225 4.3155577175072519225 y final -2.491584099053560486 2.491584099053560486 z final -6.7489802042062425613 6.7489802042062425613 xy final -1.0848641155462383784e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3155577175072519225 4.3155577175072519225 y final -2.491584099053560486 2.491584099053560486 z final -6.7489802042062425613 6.7489802042062425613 xy final -1.0848641155462383784e-08 xz final -1.3016876781306602839e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3155577175072519225 4.3155577175072519225 y final -2.491584099053560486 2.491584099053560486 z final -6.7489802042062425613 6.7489802042062425613 xy final -1.0848641155462383784e-08 xz final -1.3016876781306602839e-06 yz final 4.7621420412696732779e-09 remap Changing box ... triclinic box = (-4.3155577 -2.4909632 -6.7472984) to (4.3155577 2.4909632 6.7472984) with tilt (-1.0845938e-08 -1.3013633e-06 4.7609554e-09) triclinic box = (-4.3155577 -2.4915841 -6.7472984) to (4.3155577 2.4915841 6.7472984) with tilt (-1.0845938e-08 -1.3013633e-06 4.7609554e-09) triclinic box = (-4.3155577 -2.4915841 -6.7489802) to (4.3155577 2.4915841 6.7489802) with tilt (-1.0845938e-08 -1.3013633e-06 4.7609554e-09) triclinic box = (-4.3155577 -2.4915841 -6.7489802) to (4.3155577 2.4915841 6.7489802) with tilt (-1.0848641e-08 -1.3013633e-06 4.7609554e-09) triclinic box = (-4.3155577 -2.4915841 -6.7489802) to (4.3155577 2.4915841 6.7489802) with tilt (-1.0848641e-08 -1.3016877e-06 4.7609554e-09) triclinic box = (-4.3155577 -2.4915841 -6.7489802) to (4.3155577 2.4915841 6.7489802) with tilt (-1.0848641e-08 -1.3016877e-06 4.762142e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30826378 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020188423 estimated relative force accuracy = 6.0796835e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 302 0.030392367 -10.322847 -27606.411 -27602.547 -20043.288 0.0030225203 0.020373044 -0.0028534455 -238.05052 -27245.409 -27241.596 -19781.187 0.0029829956 0.020106631 -0.0028161318 Loop time of 7.22e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35916 ave 35916 max 35916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35916 Ave neighs/atom = 598.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3166331119048368947 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3166331119048368947 4.3166331119048368947 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3166331119048368947 4.3166331119048368947 y final -2.4922049772242691468 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3166331119048368947 4.3166331119048368947 y final -2.4922049772242691468 2.4922049772242691468 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3166331119048368947 4.3166331119048368947 y final -2.4922049772242691468 2.4922049772242691468 z final -6.7506619834746723896 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3166331119048368947 4.3166331119048368947 y final -2.4922049772242691468 2.4922049772242691468 z final -6.7506619834746723896 6.7506619834746723896 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3166331119048368947 4.3166331119048368947 y final -2.4922049772242691468 2.4922049772242691468 z final -6.7506619834746723896 6.7506619834746723896 xy final -1.0851344529784702255e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3166331119048368947 4.3166331119048368947 y final -2.4922049772242691468 2.4922049772242691468 z final -6.7506619834746723896 6.7506619834746723896 xy final -1.0851344529784702255e-08 xz final -1.3020120458550886047e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3166331119048368947 4.3166331119048368947 y final -2.4922049772242691468 2.4922049772242691468 z final -6.7506619834746723896 6.7506619834746723896 xy final -1.0851344529784702255e-08 xz final -1.3020120458550886047e-06 yz final 4.763328720073877585e-09 remap Changing box ... triclinic box = (-4.3166331 -2.4915841 -6.7489802) to (4.3166331 2.4915841 6.7489802) with tilt (-1.0848641e-08 -1.3016877e-06 4.762142e-09) triclinic box = (-4.3166331 -2.492205 -6.7489802) to (4.3166331 2.492205 6.7489802) with tilt (-1.0848641e-08 -1.3016877e-06 4.762142e-09) triclinic box = (-4.3166331 -2.492205 -6.750662) to (4.3166331 2.492205 6.750662) with tilt (-1.0848641e-08 -1.3016877e-06 4.762142e-09) triclinic box = (-4.3166331 -2.492205 -6.750662) to (4.3166331 2.492205 6.750662) with tilt (-1.0851345e-08 -1.3016877e-06 4.762142e-09) triclinic box = (-4.3166331 -2.492205 -6.750662) to (4.3166331 2.492205 6.750662) with tilt (-1.0851345e-08 -1.302012e-06 4.762142e-09) triclinic box = (-4.3166331 -2.492205 -6.750662) to (4.3166331 2.492205 6.750662) with tilt (-1.0851345e-08 -1.302012e-06 4.7633287e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30825267 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020196973 estimated relative force accuracy = 6.0822584e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 302 0.032693238 -10.322733 -29491.235 -29487.425 -21716.925 0.0011529973 0.021218153 -0.0038163142 -238.04789 -29105.586 -29101.825 -21432.939 0.0011379198 0.020940689 -0.0037664093 Loop time of 8.72e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35916 ave 35916 max 35916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35916 Ave neighs/atom = 598.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3177085063024209788 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3177085063024209788 4.3177085063024209788 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3177085063024209788 4.3177085063024209788 y final -2.4928258553949773635 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3177085063024209788 4.3177085063024209788 y final -2.4928258553949773635 2.4928258553949773635 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3177085063024209788 4.3177085063024209788 y final -2.4928258553949773635 2.4928258553949773635 z final -6.7523437627431004415 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3177085063024209788 4.3177085063024209788 y final -2.4928258553949773635 2.4928258553949773635 z final -6.7523437627431004415 6.7523437627431004415 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3177085063024209788 4.3177085063024209788 y final -2.4928258553949773635 2.4928258553949773635 z final -6.7523437627431004415 6.7523437627431004415 xy final -1.0854047904107019071e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3177085063024209788 4.3177085063024209788 y final -2.4928258553949773635 2.4928258553949773635 z final -6.7523437627431004415 6.7523437627431004415 xy final -1.0854047904107019071e-08 xz final -1.3023364135795167139e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3177085063024209788 4.3177085063024209788 y final -2.4928258553949773635 2.4928258553949773635 z final -6.7523437627431004415 6.7523437627431004415 xy final -1.0854047904107019071e-08 xz final -1.3023364135795167139e-06 yz final 4.7645153988780810649e-09 remap Changing box ... triclinic box = (-4.3177085 -2.492205 -6.750662) to (4.3177085 2.492205 6.750662) with tilt (-1.0851345e-08 -1.302012e-06 4.7633287e-09) triclinic box = (-4.3177085 -2.4928259 -6.750662) to (4.3177085 2.4928259 6.750662) with tilt (-1.0851345e-08 -1.302012e-06 4.7633287e-09) triclinic box = (-4.3177085 -2.4928259 -6.7523438) to (4.3177085 2.4928259 6.7523438) with tilt (-1.0851345e-08 -1.302012e-06 4.7633287e-09) triclinic box = (-4.3177085 -2.4928259 -6.7523438) to (4.3177085 2.4928259 6.7523438) with tilt (-1.0854048e-08 -1.302012e-06 4.7633287e-09) triclinic box = (-4.3177085 -2.4928259 -6.7523438) to (4.3177085 2.4928259 6.7523438) with tilt (-1.0854048e-08 -1.3023364e-06 4.7633287e-09) triclinic box = (-4.3177085 -2.4928259 -6.7523438) to (4.3177085 2.4928259 6.7523438) with tilt (-1.0854048e-08 -1.3023364e-06 4.7645154e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30824156 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020205534 estimated relative force accuracy = 6.0848365e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 302 0.034982237 -10.32261 -31365.702 -31361.897 -23381.28 0.0020188702 0.023634982 3.1857027e-05 -238.04505 -30955.541 -30951.786 -23075.529 0.0019924699 0.023325914 3.1440441e-05 Loop time of 6.71e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35916 ave 35916 max 35916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35916 Ave neighs/atom = 598.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.318783900700005951 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.318783900700005951 4.318783900700005951 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.318783900700005951 4.318783900700005951 y final -2.4934467335656860243 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.318783900700005951 4.318783900700005951 y final -2.4934467335656860243 2.4934467335656860243 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.318783900700005951 4.318783900700005951 y final -2.4934467335656860243 2.4934467335656860243 z final -6.7540255420115302698 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.318783900700005951 4.318783900700005951 y final -2.4934467335656860243 2.4934467335656860243 z final -6.7540255420115302698 6.7540255420115302698 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.318783900700005951 4.318783900700005951 y final -2.4934467335656860243 2.4934467335656860243 z final -6.7540255420115302698 6.7540255420115302698 xy final -1.0856751278429337542e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.318783900700005951 4.318783900700005951 y final -2.4934467335656860243 2.4934467335656860243 z final -6.7540255420115302698 6.7540255420115302698 xy final -1.0856751278429337542e-08 xz final -1.3026607813039450347e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.318783900700005951 4.318783900700005951 y final -2.4934467335656860243 2.4934467335656860243 z final -6.7540255420115302698 6.7540255420115302698 xy final -1.0856751278429337542e-08 xz final -1.3026607813039450347e-06 yz final 4.7657020776822845448e-09 remap Changing box ... triclinic box = (-4.3187839 -2.4928259 -6.7523438) to (4.3187839 2.4928259 6.7523438) with tilt (-1.0854048e-08 -1.3023364e-06 4.7645154e-09) triclinic box = (-4.3187839 -2.4934467 -6.7523438) to (4.3187839 2.4934467 6.7523438) with tilt (-1.0854048e-08 -1.3023364e-06 4.7645154e-09) triclinic box = (-4.3187839 -2.4934467 -6.7540255) to (4.3187839 2.4934467 6.7540255) with tilt (-1.0854048e-08 -1.3023364e-06 4.7645154e-09) triclinic box = (-4.3187839 -2.4934467 -6.7540255) to (4.3187839 2.4934467 6.7540255) with tilt (-1.0856751e-08 -1.3023364e-06 4.7645154e-09) triclinic box = (-4.3187839 -2.4934467 -6.7540255) to (4.3187839 2.4934467 6.7540255) with tilt (-1.0856751e-08 -1.3026608e-06 4.7645154e-09) triclinic box = (-4.3187839 -2.4934467 -6.7540255) to (4.3187839 2.4934467 6.7540255) with tilt (-1.0856751e-08 -1.3026608e-06 4.7657021e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30823046 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020214106 estimated relative force accuracy = 6.0874179e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 302 0.03725541 -10.322479 -33231.082 -33227.279 -25037.219 0.0036983106 0.021407194 -0.0019283342 -238.04203 -32796.528 -32792.775 -24709.814 0.0036499488 0.021127257 -0.0019031178 Loop time of 6.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35916 ave 35916 max 35916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35916 Ave neighs/atom = 598.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3198592950975918114 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3198592950975918114 4.3198592950975918114 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3198592950975918114 4.3198592950975918114 y final -2.4940676117363951292 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3198592950975918114 4.3198592950975918114 y final -2.4940676117363951292 2.4940676117363951292 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3198592950975918114 4.3198592950975918114 y final -2.4940676117363951292 2.4940676117363951292 z final -6.7557073212799600981 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3198592950975918114 4.3198592950975918114 y final -2.4940676117363951292 2.4940676117363951292 z final -6.7557073212799600981 6.7557073212799600981 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3198592950975918114 4.3198592950975918114 y final -2.4940676117363951292 2.4940676117363951292 z final -6.7557073212799600981 6.7557073212799600981 xy final -1.0859454652751656013e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3198592950975918114 4.3198592950975918114 y final -2.4940676117363951292 2.4940676117363951292 z final -6.7557073212799600981 6.7557073212799600981 xy final -1.0859454652751656013e-08 xz final -1.3029851490283735674e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3198592950975918114 4.3198592950975918114 y final -2.4940676117363951292 2.4940676117363951292 z final -6.7557073212799600981 6.7557073212799600981 xy final -1.0859454652751656013e-08 xz final -1.3029851490283735674e-06 yz final 4.7668887564864888519e-09 remap Changing box ... triclinic box = (-4.3198593 -2.4934467 -6.7540255) to (4.3198593 2.4934467 6.7540255) with tilt (-1.0856751e-08 -1.3026608e-06 4.7657021e-09) triclinic box = (-4.3198593 -2.4940676 -6.7540255) to (4.3198593 2.4940676 6.7540255) with tilt (-1.0856751e-08 -1.3026608e-06 4.7657021e-09) triclinic box = (-4.3198593 -2.4940676 -6.7557073) to (4.3198593 2.4940676 6.7557073) with tilt (-1.0856751e-08 -1.3026608e-06 4.7657021e-09) triclinic box = (-4.3198593 -2.4940676 -6.7557073) to (4.3198593 2.4940676 6.7557073) with tilt (-1.0859455e-08 -1.3026608e-06 4.7657021e-09) triclinic box = (-4.3198593 -2.4940676 -6.7557073) to (4.3198593 2.4940676 6.7557073) with tilt (-1.0859455e-08 -1.3029851e-06 4.7657021e-09) triclinic box = (-4.3198593 -2.4940676 -6.7557073) to (4.3198593 2.4940676 6.7557073) with tilt (-1.0859455e-08 -1.3029851e-06 4.7668888e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30821935 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020222688 estimated relative force accuracy = 6.0900025e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 302 0.039524118 -10.322331 -35085.77 -35081.958 -26683.451 0.0022901286 0.012314656 0.00094701381 -238.03861 -34626.963 -34623.201 -26334.519 0.0022601812 0.01215362 0.00093462996 Loop time of 7.32e-07 on 1 procs for 0 steps with 60 atoms 273.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.32e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35916 ave 35916 max 35916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35916 Ave neighs/atom = 598.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3209346894951750073 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3209346894951750073 4.3209346894951750073 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3209346894951750073 4.3209346894951750073 y final -2.4946884899071033459 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3209346894951750073 4.3209346894951750073 y final -2.4946884899071033459 2.4946884899071033459 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3209346894951750073 4.3209346894951750073 y final -2.4946884899071033459 2.4946884899071033459 z final -6.75738910054838815 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3209346894951750073 4.3209346894951750073 y final -2.4946884899071033459 2.4946884899071033459 z final -6.75738910054838815 6.75738910054838815 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3209346894951750073 4.3209346894951750073 y final -2.4946884899071033459 2.4946884899071033459 z final -6.75738910054838815 6.75738910054838815 xy final -1.0862158027073972829e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3209346894951750073 4.3209346894951750073 y final -2.4946884899071033459 2.4946884899071033459 z final -6.75738910054838815 6.75738910054838815 xy final -1.0862158027073972829e-08 xz final -1.3033095167528016765e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3209346894951750073 4.3209346894951750073 y final -2.4946884899071033459 2.4946884899071033459 z final -6.75738910054838815 6.75738910054838815 xy final -1.0862158027073972829e-08 xz final -1.3033095167528016765e-06 yz final 4.7680754352906923318e-09 remap Changing box ... triclinic box = (-4.3209347 -2.4940676 -6.7557073) to (4.3209347 2.4940676 6.7557073) with tilt (-1.0859455e-08 -1.3029851e-06 4.7668888e-09) triclinic box = (-4.3209347 -2.4946885 -6.7557073) to (4.3209347 2.4946885 6.7557073) with tilt (-1.0859455e-08 -1.3029851e-06 4.7668888e-09) triclinic box = (-4.3209347 -2.4946885 -6.7573891) to (4.3209347 2.4946885 6.7573891) with tilt (-1.0859455e-08 -1.3029851e-06 4.7668888e-09) triclinic box = (-4.3209347 -2.4946885 -6.7573891) to (4.3209347 2.4946885 6.7573891) with tilt (-1.0862158e-08 -1.3029851e-06 4.7668888e-09) triclinic box = (-4.3209347 -2.4946885 -6.7573891) to (4.3209347 2.4946885 6.7573891) with tilt (-1.0862158e-08 -1.3033095e-06 4.7668888e-09) triclinic box = (-4.3209347 -2.4946885 -6.7573891) to (4.3209347 2.4946885 6.7573891) with tilt (-1.0862158e-08 -1.3033095e-06 4.7680754e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30820824 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020231282 estimated relative force accuracy = 6.0925905e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 302 0.041787485 -10.322183 -36931.323 -36927.538 -28322.374 0.011084715 0.011039993 -0.00022641588 -238.03521 -36448.381 -36444.646 -27952.01 0.010939763 0.010895626 -0.0002234551 Loop time of 7.02e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35916 ave 35916 max 35916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35916 Ave neighs/atom = 598.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3220100838927608677 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3220100838927608677 4.3220100838927608677 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3220100838927608677 4.3220100838927608677 y final -2.4953093680778120067 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3220100838927608677 4.3220100838927608677 y final -2.4953093680778120067 2.4953093680778120067 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3220100838927608677 4.3220100838927608677 y final -2.4953093680778120067 2.4953093680778120067 z final -6.7590708798168179783 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3220100838927608677 4.3220100838927608677 y final -2.4953093680778120067 2.4953093680778120067 z final -6.7590708798168179783 6.7590708798168179783 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3220100838927608677 4.3220100838927608677 y final -2.4953093680778120067 2.4953093680778120067 z final -6.7590708798168179783 6.7590708798168179783 xy final -1.0864861401396292954e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3220100838927608677 4.3220100838927608677 y final -2.4953093680778120067 2.4953093680778120067 z final -6.7590708798168179783 6.7590708798168179783 xy final -1.0864861401396292954e-08 xz final -1.3036338844772299974e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3220100838927608677 4.3220100838927608677 y final -2.4953093680778120067 2.4953093680778120067 z final -6.7590708798168179783 6.7590708798168179783 xy final -1.0864861401396292954e-08 xz final -1.3036338844772299974e-06 yz final 4.7692621140948966389e-09 remap Changing box ... triclinic box = (-4.3220101 -2.4946885 -6.7573891) to (4.3220101 2.4946885 6.7573891) with tilt (-1.0862158e-08 -1.3033095e-06 4.7680754e-09) triclinic box = (-4.3220101 -2.4953094 -6.7573891) to (4.3220101 2.4953094 6.7573891) with tilt (-1.0862158e-08 -1.3033095e-06 4.7680754e-09) triclinic box = (-4.3220101 -2.4953094 -6.7590709) to (4.3220101 2.4953094 6.7590709) with tilt (-1.0862158e-08 -1.3033095e-06 4.7680754e-09) triclinic box = (-4.3220101 -2.4953094 -6.7590709) to (4.3220101 2.4953094 6.7590709) with tilt (-1.0864861e-08 -1.3033095e-06 4.7680754e-09) triclinic box = (-4.3220101 -2.4953094 -6.7590709) to (4.3220101 2.4953094 6.7590709) with tilt (-1.0864861e-08 -1.3036339e-06 4.7680754e-09) triclinic box = (-4.3220101 -2.4953094 -6.7590709) to (4.3220101 2.4953094 6.7590709) with tilt (-1.0864861e-08 -1.3036339e-06 4.7692621e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30819713 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020239886 estimated relative force accuracy = 6.0951817e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 302 0.044033063 -10.322026 -38767.496 -38763.694 -29951.206 0.00040653737 0.0089849737 -0.00022134964 -238.03157 -38260.543 -38256.791 -29559.542 0.00040122119 0.0088674796 -0.00021845511 Loop time of 7.91e-07 on 1 procs for 0 steps with 60 atoms 379.3% 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 | | 7.91e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35916 ave 35916 max 35916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35916 Ave neighs/atom = 598.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3230854782903449518 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3230854782903449518 4.3230854782903449518 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3230854782903449518 4.3230854782903449518 y final -2.4959302462485202234 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3230854782903449518 4.3230854782903449518 y final -2.4959302462485202234 2.4959302462485202234 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3230854782903449518 4.3230854782903449518 y final -2.4959302462485202234 2.4959302462485202234 z final -6.7607526590852460302 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3230854782903449518 4.3230854782903449518 y final -2.4959302462485202234 2.4959302462485202234 z final -6.7607526590852460302 6.7607526590852460302 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3230854782903449518 4.3230854782903449518 y final -2.4959302462485202234 2.4959302462485202234 z final -6.7607526590852460302 6.7607526590852460302 xy final -1.0867564775718608117e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3230854782903449518 4.3230854782903449518 y final -2.4959302462485202234 2.4959302462485202234 z final -6.7607526590852460302 6.7607526590852460302 xy final -1.0867564775718608117e-08 xz final -1.3039582522016581065e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3230854782903449518 4.3230854782903449518 y final -2.4959302462485202234 2.4959302462485202234 z final -6.7607526590852460302 6.7607526590852460302 xy final -1.0867564775718608117e-08 xz final -1.3039582522016581065e-06 yz final 4.7704487928990992916e-09 remap Changing box ... triclinic box = (-4.3230855 -2.4953094 -6.7590709) to (4.3230855 2.4953094 6.7590709) with tilt (-1.0864861e-08 -1.3036339e-06 4.7692621e-09) triclinic box = (-4.3230855 -2.4959302 -6.7590709) to (4.3230855 2.4959302 6.7590709) with tilt (-1.0864861e-08 -1.3036339e-06 4.7692621e-09) triclinic box = (-4.3230855 -2.4959302 -6.7607527) to (4.3230855 2.4959302 6.7607527) with tilt (-1.0864861e-08 -1.3036339e-06 4.7692621e-09) triclinic box = (-4.3230855 -2.4959302 -6.7607527) to (4.3230855 2.4959302 6.7607527) with tilt (-1.0867565e-08 -1.3036339e-06 4.7692621e-09) triclinic box = (-4.3230855 -2.4959302 -6.7607527) to (4.3230855 2.4959302 6.7607527) with tilt (-1.0867565e-08 -1.3039583e-06 4.7692621e-09) triclinic box = (-4.3230855 -2.4959302 -6.7607527) to (4.3230855 2.4959302 6.7607527) with tilt (-1.0867565e-08 -1.3039583e-06 4.7704488e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30818603 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020248502 estimated relative force accuracy = 6.0977761e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 302 0.046270706 -10.32186 -40593.883 -40590.093 -31573.318 0.0074138342 0.0097200394 -0.00586145 -238.02775 -40063.048 -40059.307 -31160.442 0.0073168854 0.009592933 -0.0057848014 Loop time of 7.71e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35844 ave 35844 max 35844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35844 Ave neighs/atom = 597.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(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 622.66785100582785617 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 -4.3015775903386517243 $(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 -4.3015775903386517243 4.3015775903386517243 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 -4.3015775903386517243 4.3015775903386517243 y final -2.4835126828343487837 $(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 -4.3015775903386517243 4.3015775903386517243 y final -2.4835126828343487837 2.4835126828343487837 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 -4.3015775903386517243 4.3015775903386517243 y final -2.4835126828343487837 2.4835126828343487837 z final -6.7271170737166636755 $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -4.3015775903386517243 4.3015775903386517243 y final -2.4835126828343487837 2.4835126828343487837 z final -6.7271170737166636755 6.7271170737166636755 xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -4.3015775903386517243 4.3015775903386517243 y final -2.4835126828343487837 2.4835126828343487837 z final -6.7271170737166636755 6.7271170737166636755 xy final -1.0813497289272248627e-08 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -4.3015775903386517243 4.3015775903386517243 y final -2.4835126828343487837 2.4835126828343487837 z final -6.7271170737166636755 6.7271170737166636755 xy final -1.0813497289272248627e-08 xz final -1.2974708977130927476e-06 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -4.3015775903386517243 4.3015775903386517243 y final -2.4835126828343487837 2.4835126828343487837 z final -6.7271170737166636755 6.7271170737166636755 xy final -1.0813497289272248627e-08 xz final -1.2974708977130927476e-06 yz final 4.7467152168150247304e-09 remap Changing box ... triclinic box = (-4.3015776 -2.4959302 -6.7607527) to (4.3015776 2.4959302 6.7607527) with tilt (-1.0867565e-08 -1.3039583e-06 4.7704488e-09) triclinic box = (-4.3015776 -2.4835127 -6.7607527) to (4.3015776 2.4835127 6.7607527) with tilt (-1.0867565e-08 -1.3039583e-06 4.7704488e-09) triclinic box = (-4.3015776 -2.4835127 -6.7271171) to (4.3015776 2.4835127 6.7271171) with tilt (-1.0867565e-08 -1.3039583e-06 4.7704488e-09) triclinic box = (-4.3015776 -2.4835127 -6.7271171) to (4.3015776 2.4835127 6.7271171) with tilt (-1.0813497e-08 -1.3039583e-06 4.7704488e-09) triclinic box = (-4.3015776 -2.4835127 -6.7271171) to (4.3015776 2.4835127 6.7271171) with tilt (-1.0813497e-08 -1.2974709e-06 4.7704488e-09) triclinic box = (-4.3015776 -2.4835127 -6.7271171) to (4.3015776 2.4835127 6.7271171) with tilt (-1.0813497e-08 -1.2974709e-06 4.7467152e-09) # 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) = 0.30840821 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020078262 estimated relative force accuracy = 6.0465091e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 8.954 | 8.954 | 8.954 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 302 0 -10.323636 -2197.8929 -2193.947 2499.0853 0.0027198697 0.052256522 -0.00028161391 -238.0687 -2169.1516 -2165.2573 2466.4054 0.0026843026 0.051573178 -0.00027793132 310 0 -10.323652 -699.4162 -697.81716 1464.8299 -0.0033699889 0.034554857 -0.00080925493 -238.06907 -690.27012 -688.69199 1445.6747 -0.0033259205 0.034102992 -0.00079867252 Loop time of 0.0755066 on 1 procs for 8 steps with 60 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 = -238.068695830672 -238.069066462377 -238.069066462377 Force two-norm initial, final = 32.937228 14.549435 Force max component initial, final = 20.599893 12.03275 Final line search alpha, max atom move = 2.0289678e-09 2.4414063e-08 Iterations, force evaluations = 8 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02467 | 0.02467 | 0.02467 | 0.0 | 32.67 Bond | 7.167e-06 | 7.167e-06 | 7.167e-06 | 0.0 | 0.01 Kspace | 0.017357 | 0.017357 | 0.017357 | 0.0 | 22.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005426 | 0.0005426 | 0.0005426 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2992e-05 | 1.2992e-05 | 1.2992e-05 | 0.0 | 0.02 Other | | 0.03292 | | | 43.60 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36132 ave 36132 max 36132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36132 Ave neighs/atom = 602.2 Ave special neighs/atom = 0 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) = 0.30841347 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020072417 estimated relative force accuracy = 6.0447486e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 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) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 310 0.010388302 -10.323652 -699.59056 -697.99104 1455.1295 -0.0033693731 0.039136107 -0.00086195529 -238.06907 -690.4422 -688.8636 1436.1012 -0.0033253127 0.038624334 -0.00085068373 367 0.0019007793 -10.323654 -1069.5702 -1067.3404 1721.2471 0.0009496283 0.090267089 0.0092790247 -238.06911 -1055.5837 -1053.3831 1698.7388 0.00093721026 0.08908669 0.0091576854 Loop time of 0.0915733 on 1 procs for 57 steps with 60 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 = -238.069066483049 -238.069114009179 -238.069112515167 Force two-norm initial, final = 1.3119213 0.21397029 Force max component initial, final = 0.23955994 0.043833011 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 57 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05308 | 0.05308 | 0.05308 | 0.0 | 57.96 Bond | 1.5092e-05 | 1.5092e-05 | 1.5092e-05 | 0.0 | 0.02 Kspace | 0.03702 | 0.03702 | 0.03702 | 0.0 | 40.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011803 | 0.0011803 | 0.0011803 | 0.0 | 1.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002788 | | | 0.30 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36132 ave 36132 max 36132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36132 Ave neighs/atom = 602.2 Ave special neighs/atom = 0 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 -4.3000434499650905806 variable xhi_orig string $(xhi) variable xhi_orig string 4.3000434499650905806 variable ylo_orig string $(ylo) variable ylo_orig string -2.4826287337371928388 variable yhi_orig string $(yhi) variable yhi_orig string 2.4826287337371928388 variable zlo_orig string $(zlo) variable zlo_orig string -6.7306908546620762834 variable zhi_orig string $(zhi) variable zhi_orig string 6.7306908546620762834 variable xy_orig string $(xy) variable xy_orig string -3.760812789864149422e-09 variable xz_orig string $(xz) variable xz_orig string -1.2348687609422729027e-06 variable yz_orig string $(yz) variable yz_orig string 3.5804494948405976446e-09 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 -4.2785432327152648213 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2785432327152648213 4.2785432327152648213 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2785432327152648213 4.2785432327152648213 y final -2.4702155900685069945 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2785432327152648213 4.2785432327152648213 y final -2.4702155900685069945 2.4702155900685069945 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2785432327152648213 4.2785432327152648213 y final -2.4702155900685069945 2.4702155900685069945 z final -6.6970374003887656045 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2785432327152648213 4.2785432327152648213 y final -2.4702155900685069945 2.4702155900685069945 z final -6.6970374003887656045 6.6970374003887656045 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2785432327152648213 4.2785432327152648213 y final -2.4702155900685069945 2.4702155900685069945 z final -6.6970374003887656045 6.6970374003887656045 xy final -3.7420087259148282489e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2785432327152648213 4.2785432327152648213 y final -2.4702155900685069945 2.4702155900685069945 z final -6.6970374003887656045 6.6970374003887656045 xy final -3.7420087259148282489e-09 xz final -1.2286944171375614937e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2785432327152648213 4.2785432327152648213 y final -2.4702155900685069945 2.4702155900685069945 z final -6.6970374003887656045 6.6970374003887656045 xy final -3.7420087259148282489e-09 xz final -1.2286944171375614937e-06 yz final 3.5625472473663944682e-09 remap Changing box ... triclinic box = (-4.2785432 -2.4826287 -6.7306909) to (4.2785432 2.4826287 6.7306909) with tilt (-3.7608128e-09 -1.2348688e-06 3.5804495e-09) triclinic box = (-4.2785432 -2.4702156 -6.7306909) to (4.2785432 2.4702156 6.7306909) with tilt (-3.7608128e-09 -1.2348688e-06 3.5804495e-09) triclinic box = (-4.2785432 -2.4702156 -6.6970374) to (4.2785432 2.4702156 6.6970374) with tilt (-3.7608128e-09 -1.2348688e-06 3.5804495e-09) triclinic box = (-4.2785432 -2.4702156 -6.6970374) to (4.2785432 2.4702156 6.6970374) with tilt (-3.7420087e-09 -1.2348688e-06 3.5804495e-09) triclinic box = (-4.2785432 -2.4702156 -6.6970374) to (4.2785432 2.4702156 6.6970374) with tilt (-3.7420087e-09 -1.2286944e-06 3.5804495e-09) triclinic box = (-4.2785432 -2.4702156 -6.6970374) to (4.2785432 2.4702156 6.6970374) with tilt (-3.7420087e-09 -1.2286944e-06 3.5625472e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30863574 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00019906686 estimated relative force accuracy = 5.9948395e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 367 0.051238593 -10.321925 41552.475 41554.813 39535.33 0.0023759231 0.12559565 0.000327772 -238.02924 41009.104 41011.411 39018.337 0.0023448538 0.12395326 0.00032348581 Loop time of 8.62e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36672 ave 36672 max 36672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36672 Ave neighs/atom = 611.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 40346.284001715721388 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 -4.2796182435777563313 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2796182435777563313 4.2796182435777563313 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2796182435777563313 4.2796182435777563313 y final -2.4708362472519409536 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2796182435777563313 4.2796182435777563313 y final -2.4708362472519409536 2.4708362472519409536 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2796182435777563313 4.2796182435777563313 y final -2.4708362472519409536 2.4708362472519409536 z final -6.6987200731024314493 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2796182435777563313 4.2796182435777563313 y final -2.4708362472519409536 2.4708362472519409536 z final -6.6987200731024314493 6.6987200731024314493 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2796182435777563313 4.2796182435777563313 y final -2.4708362472519409536 2.4708362472519409536 z final -6.6987200731024314493 6.6987200731024314493 xy final -3.7429489291122943489e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2796182435777563313 4.2796182435777563313 y final -2.4708362472519409536 2.4708362472519409536 z final -6.6987200731024314493 6.6987200731024314493 xy final -3.7429489291122943489e-09 xz final -1.2290031343277970324e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2796182435777563313 4.2796182435777563313 y final -2.4708362472519409536 2.4708362472519409536 z final -6.6987200731024314493 6.6987200731024314493 xy final -3.7429489291122943489e-09 xz final -1.2290031343277970324e-06 yz final 3.5634423597401048338e-09 remap Changing box ... triclinic box = (-4.2796182 -2.4702156 -6.6970374) to (4.2796182 2.4702156 6.6970374) with tilt (-3.7420087e-09 -1.2286944e-06 3.5625472e-09) triclinic box = (-4.2796182 -2.4708362 -6.6970374) to (4.2796182 2.4708362 6.6970374) with tilt (-3.7420087e-09 -1.2286944e-06 3.5625472e-09) triclinic box = (-4.2796182 -2.4708362 -6.6987201) to (4.2796182 2.4708362 6.6987201) with tilt (-3.7420087e-09 -1.2286944e-06 3.5625472e-09) triclinic box = (-4.2796182 -2.4708362 -6.6987201) to (4.2796182 2.4708362 6.6987201) with tilt (-3.7429489e-09 -1.2286944e-06 3.5625472e-09) triclinic box = (-4.2796182 -2.4708362 -6.6987201) to (4.2796182 2.4708362 6.6987201) with tilt (-3.7429489e-09 -1.2290031e-06 3.5625472e-09) triclinic box = (-4.2796182 -2.4708362 -6.6987201) to (4.2796182 2.4708362 6.6987201) with tilt (-3.7429489e-09 -1.2290031e-06 3.5634424e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30862462 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00019914869 estimated relative force accuracy = 5.9973036e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 367 0.048598626 -10.322098 39315.384 39317.708 37550.61 0.00035554154 0.12261622 0.00034113692 -238.03324 38801.268 38803.561 37059.57 0.00035089222 0.1210128 0.00033667596 Loop time of 6.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36672 ave 36672 max 36672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36672 Ave neighs/atom = 611.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 38221.466403256061312 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 -4.2806932544402478413 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2806932544402478413 4.2806932544402478413 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2806932544402478413 4.2806932544402478413 y final -2.4714569044353758009 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2806932544402478413 4.2806932544402478413 y final -2.4714569044353758009 2.4714569044353758009 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2806932544402478413 4.2806932544402478413 y final -2.4714569044353758009 2.4714569044353758009 z final -6.7004027458160972941 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2806932544402478413 4.2806932544402478413 y final -2.4714569044353758009 2.4714569044353758009 z final -6.7004027458160972941 6.7004027458160972941 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2806932544402478413 4.2806932544402478413 y final -2.4714569044353758009 2.4714569044353758009 z final -6.7004027458160972941 6.7004027458160972941 xy final -3.7438891323097612761e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2806932544402478413 4.2806932544402478413 y final -2.4714569044353758009 2.4714569044353758009 z final -6.7004027458160972941 6.7004027458160972941 xy final -3.7438891323097612761e-09 xz final -1.2293118515180327828e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2806932544402478413 4.2806932544402478413 y final -2.4714569044353758009 2.4714569044353758009 z final -6.7004027458160972941 6.7004027458160972941 xy final -3.7438891323097612761e-09 xz final -1.2293118515180327828e-06 yz final 3.5643374721138151994e-09 remap Changing box ... triclinic box = (-4.2806933 -2.4708362 -6.6987201) to (4.2806933 2.4708362 6.6987201) with tilt (-3.7429489e-09 -1.2290031e-06 3.5634424e-09) triclinic box = (-4.2806933 -2.4714569 -6.6987201) to (4.2806933 2.4714569 6.6987201) with tilt (-3.7429489e-09 -1.2290031e-06 3.5634424e-09) triclinic box = (-4.2806933 -2.4714569 -6.7004027) to (4.2806933 2.4714569 6.7004027) with tilt (-3.7429489e-09 -1.2290031e-06 3.5634424e-09) triclinic box = (-4.2806933 -2.4714569 -6.7004027) to (4.2806933 2.4714569 6.7004027) with tilt (-3.7438891e-09 -1.2290031e-06 3.5634424e-09) triclinic box = (-4.2806933 -2.4714569 -6.7004027) to (4.2806933 2.4714569 6.7004027) with tilt (-3.7438891e-09 -1.2293119e-06 3.5634424e-09) triclinic box = (-4.2806933 -2.4714569 -6.7004027) to (4.2806933 2.4714569 6.7004027) with tilt (-3.7438891e-09 -1.2293119e-06 3.5643375e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3086135 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00019923062 estimated relative force accuracy = 5.999771e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 367 0.045971334 -10.322267 37088.381 37090.684 35575.801 0.00041252934 0.11736489 -0.0060954906 -238.03713 36603.386 36605.659 35110.585 0.0004071348 0.11583014 -0.0060157815 Loop time of 7.61e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36672 ave 36672 max 36672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36672 Ave neighs/atom = 611.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 36106.543219383391261 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 -4.2817682653027393513 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2817682653027393513 4.2817682653027393513 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2817682653027393513 4.2817682653027393513 y final -2.4720775616188097601 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2817682653027393513 4.2817682653027393513 y final -2.4720775616188097601 2.4720775616188097601 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2817682653027393513 4.2817682653027393513 y final -2.4720775616188097601 2.4720775616188097601 z final -6.7020854185297622507 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2817682653027393513 4.2817682653027393513 y final -2.4720775616188097601 2.4720775616188097601 z final -6.7020854185297622507 6.7020854185297622507 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2817682653027393513 4.2817682653027393513 y final -2.4720775616188097601 2.4720775616188097601 z final -6.7020854185297622507 6.7020854185297622507 xy final -3.7448293355072265489e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2817682653027393513 4.2817682653027393513 y final -2.4720775616188097601 2.4720775616188097601 z final -6.7020854185297622507 6.7020854185297622507 xy final -3.7448293355072265489e-09 xz final -1.2296205687082683215e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2817682653027393513 4.2817682653027393513 y final -2.4720775616188097601 2.4720775616188097601 z final -6.7020854185297622507 6.7020854185297622507 xy final -3.7448293355072265489e-09 xz final -1.2296205687082683215e-06 yz final 3.5652325844875251514e-09 remap Changing box ... triclinic box = (-4.2817683 -2.4714569 -6.7004027) to (4.2817683 2.4714569 6.7004027) with tilt (-3.7438891e-09 -1.2293119e-06 3.5643375e-09) triclinic box = (-4.2817683 -2.4720776 -6.7004027) to (4.2817683 2.4720776 6.7004027) with tilt (-3.7438891e-09 -1.2293119e-06 3.5643375e-09) triclinic box = (-4.2817683 -2.4720776 -6.7020854) to (4.2817683 2.4720776 6.7020854) with tilt (-3.7438891e-09 -1.2293119e-06 3.5643375e-09) triclinic box = (-4.2817683 -2.4720776 -6.7020854) to (4.2817683 2.4720776 6.7020854) with tilt (-3.7448293e-09 -1.2293119e-06 3.5643375e-09) triclinic box = (-4.2817683 -2.4720776 -6.7020854) to (4.2817683 2.4720776 6.7020854) with tilt (-3.7448293e-09 -1.2296206e-06 3.5643375e-09) triclinic box = (-4.2817683 -2.4720776 -6.7020854) to (4.2817683 2.4720776 6.7020854) with tilt (-3.7448293e-09 -1.2296206e-06 3.5652326e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30860239 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00019931266 estimated relative force accuracy = 6.0022417e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 367 0.043352379 -10.322419 34873.73 34876.056 33611.233 0.0028153137 0.1211262 0.0097742855 -238.04064 34417.696 34419.991 33171.708 0.0027784986 0.11954227 0.0096464698 Loop time of 7.92e-07 on 1 procs for 0 steps with 60 atoms 252.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.92e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36672 ave 36672 max 36672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36672 Ave neighs/atom = 611.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 34003.131759345698811 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 -4.2828432761652299732 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2828432761652299732 4.2828432761652299732 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2828432761652299732 4.2828432761652299732 y final -2.4726982188022441633 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2828432761652299732 4.2828432761652299732 y final -2.4726982188022441633 2.4726982188022441633 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2828432761652299732 4.2828432761652299732 y final -2.4726982188022441633 2.4726982188022441633 z final -6.7037680912434280955 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2828432761652299732 4.2828432761652299732 y final -2.4726982188022441633 2.4726982188022441633 z final -6.7037680912434280955 6.7037680912434280955 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2828432761652299732 4.2828432761652299732 y final -2.4726982188022441633 2.4726982188022441633 z final -6.7037680912434280955 6.7037680912434280955 xy final -3.745769538704692649e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2828432761652299732 4.2828432761652299732 y final -2.4726982188022441633 2.4726982188022441633 z final -6.7037680912434280955 6.7037680912434280955 xy final -3.745769538704692649e-09 xz final -1.2299292858985038602e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2828432761652299732 4.2828432761652299732 y final -2.4726982188022441633 2.4726982188022441633 z final -6.7037680912434280955 6.7037680912434280955 xy final -3.745769538704692649e-09 xz final -1.2299292858985038602e-06 yz final 3.5661276968612351034e-09 remap Changing box ... triclinic box = (-4.2828433 -2.4720776 -6.7020854) to (4.2828433 2.4720776 6.7020854) with tilt (-3.7448293e-09 -1.2296206e-06 3.5652326e-09) triclinic box = (-4.2828433 -2.4726982 -6.7020854) to (4.2828433 2.4726982 6.7020854) with tilt (-3.7448293e-09 -1.2296206e-06 3.5652326e-09) triclinic box = (-4.2828433 -2.4726982 -6.7037681) to (4.2828433 2.4726982 6.7037681) with tilt (-3.7448293e-09 -1.2296206e-06 3.5652326e-09) triclinic box = (-4.2828433 -2.4726982 -6.7037681) to (4.2828433 2.4726982 6.7037681) with tilt (-3.7457695e-09 -1.2296206e-06 3.5652326e-09) triclinic box = (-4.2828433 -2.4726982 -6.7037681) to (4.2828433 2.4726982 6.7037681) with tilt (-3.7457695e-09 -1.2299293e-06 3.5652326e-09) triclinic box = (-4.2828433 -2.4726982 -6.7037681) to (4.2828433 2.4726982 6.7037681) with tilt (-3.7457695e-09 -1.2299293e-06 3.5661277e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30859127 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00019939482 estimated relative force accuracy = 6.0047157e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 367 0.040744792 -10.322574 32669.804 32672.127 31656.22 0.0041738464 0.1153633 -0.005809602 -238.04421 32242.59 32244.883 31242.26 0.0041192661 0.11385472 -0.0057336313 Loop time of 8.41e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36672 ave 36672 max 36672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36672 Ave neighs/atom = 611.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 31909.910812141057249 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 -4.2839182870277214832 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2839182870277214832 4.2839182870277214832 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2839182870277214832 4.2839182870277214832 y final -2.4733188759856781225 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2839182870277214832 4.2839182870277214832 y final -2.4733188759856781225 2.4733188759856781225 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2839182870277214832 4.2839182870277214832 y final -2.4733188759856781225 2.4733188759856781225 z final -6.7054507639570930522 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2839182870277214832 4.2839182870277214832 y final -2.4733188759856781225 2.4733188759856781225 z final -6.7054507639570930522 6.7054507639570930522 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2839182870277214832 4.2839182870277214832 y final -2.4733188759856781225 2.4733188759856781225 z final -6.7054507639570930522 6.7054507639570930522 xy final -3.746709741902158749e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2839182870277214832 4.2839182870277214832 y final -2.4733188759856781225 2.4733188759856781225 z final -6.7054507639570930522 6.7054507639570930522 xy final -3.746709741902158749e-09 xz final -1.2302380030887393989e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2839182870277214832 4.2839182870277214832 y final -2.4733188759856781225 2.4733188759856781225 z final -6.7054507639570930522 6.7054507639570930522 xy final -3.746709741902158749e-09 xz final -1.2302380030887393989e-06 yz final 3.5670228092349454691e-09 remap Changing box ... triclinic box = (-4.2839183 -2.4726982 -6.7037681) to (4.2839183 2.4726982 6.7037681) with tilt (-3.7457695e-09 -1.2299293e-06 3.5661277e-09) triclinic box = (-4.2839183 -2.4733189 -6.7037681) to (4.2839183 2.4733189 6.7037681) with tilt (-3.7457695e-09 -1.2299293e-06 3.5661277e-09) triclinic box = (-4.2839183 -2.4733189 -6.7054508) to (4.2839183 2.4733189 6.7054508) with tilt (-3.7457695e-09 -1.2299293e-06 3.5661277e-09) triclinic box = (-4.2839183 -2.4733189 -6.7054508) to (4.2839183 2.4733189 6.7054508) with tilt (-3.7467097e-09 -1.2299293e-06 3.5661277e-09) triclinic box = (-4.2839183 -2.4733189 -6.7054508) to (4.2839183 2.4733189 6.7054508) with tilt (-3.7467097e-09 -1.230238e-06 3.5661277e-09) triclinic box = (-4.2839183 -2.4733189 -6.7054508) to (4.2839183 2.4733189 6.7054508) with tilt (-3.7467097e-09 -1.230238e-06 3.5670228e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30858016 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00019947708 estimated relative force accuracy = 6.007193e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 367 0.03814581 -10.322714 30476.858 30479.169 29711.588 -0.0007065046 0.11691374 0.0041626271 -238.04745 30078.321 30080.601 29323.058 -0.00069726583 0.11538489 0.0041081936 Loop time of 7.61e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36672 ave 36672 max 36672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36672 Ave neighs/atom = 611.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 29827.326386279593862 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 -4.2849932978902129932 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2849932978902129932 4.2849932978902129932 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2849932978902129932 4.2849932978902129932 y final -2.4739395331691129698 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2849932978902129932 4.2849932978902129932 y final -2.4739395331691129698 2.4739395331691129698 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2849932978902129932 4.2849932978902129932 y final -2.4739395331691129698 2.4739395331691129698 z final -6.7071334366707597852 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2849932978902129932 4.2849932978902129932 y final -2.4739395331691129698 2.4739395331691129698 z final -6.7071334366707597852 6.7071334366707597852 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2849932978902129932 4.2849932978902129932 y final -2.4739395331691129698 2.4739395331691129698 z final -6.7071334366707597852 6.7071334366707597852 xy final -3.747649945099624849e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2849932978902129932 4.2849932978902129932 y final -2.4739395331691129698 2.4739395331691129698 z final -6.7071334366707597852 6.7071334366707597852 xy final -3.747649945099624849e-09 xz final -1.2305467202789749376e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2849932978902129932 4.2849932978902129932 y final -2.4739395331691129698 2.4739395331691129698 z final -6.7071334366707597852 6.7071334366707597852 xy final -3.747649945099624849e-09 xz final -1.2305467202789749376e-06 yz final 3.5679179216086558347e-09 remap Changing box ... triclinic box = (-4.2849933 -2.4733189 -6.7054508) to (4.2849933 2.4733189 6.7054508) with tilt (-3.7467097e-09 -1.230238e-06 3.5670228e-09) triclinic box = (-4.2849933 -2.4739395 -6.7054508) to (4.2849933 2.4739395 6.7054508) with tilt (-3.7467097e-09 -1.230238e-06 3.5670228e-09) triclinic box = (-4.2849933 -2.4739395 -6.7071334) to (4.2849933 2.4739395 6.7071334) with tilt (-3.7467097e-09 -1.230238e-06 3.5670228e-09) triclinic box = (-4.2849933 -2.4739395 -6.7071334) to (4.2849933 2.4739395 6.7071334) with tilt (-3.7476499e-09 -1.230238e-06 3.5670228e-09) triclinic box = (-4.2849933 -2.4739395 -6.7071334) to (4.2849933 2.4739395 6.7071334) with tilt (-3.7476499e-09 -1.2305467e-06 3.5670228e-09) triclinic box = (-4.2849933 -2.4739395 -6.7071334) to (4.2849933 2.4739395 6.7071334) with tilt (-3.7476499e-09 -1.2305467e-06 3.5679179e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30856905 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00019955945 estimated relative force accuracy = 6.0096736e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 367 0.035561086 -10.322843 28295.919 28298.247 27776.397 -0.00028618834 0.10772485 0.00072680262 -238.05042 27925.901 27928.198 27413.173 -0.00028244593 0.10631616 0.00071729842 Loop time of 8.22e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36600 ave 36600 max 36600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36600 Ave neighs/atom = 610 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 27755.757041609234875 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 -4.2860683087527045032 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2860683087527045032 4.2860683087527045032 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2860683087527045032 4.2860683087527045032 y final -2.4745601903525469289 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2860683087527045032 4.2860683087527045032 y final -2.4745601903525469289 2.4745601903525469289 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2860683087527045032 4.2860683087527045032 y final -2.4745601903525469289 2.4745601903525469289 z final -6.7088161093844247418 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2860683087527045032 4.2860683087527045032 y final -2.4745601903525469289 2.4745601903525469289 z final -6.7088161093844247418 6.7088161093844247418 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2860683087527045032 4.2860683087527045032 y final -2.4745601903525469289 2.4745601903525469289 z final -6.7088161093844247418 6.7088161093844247418 xy final -3.748590148297090949e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2860683087527045032 4.2860683087527045032 y final -2.4745601903525469289 2.4745601903525469289 z final -6.7088161093844247418 6.7088161093844247418 xy final -3.748590148297090949e-09 xz final -1.2308554374692104763e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2860683087527045032 4.2860683087527045032 y final -2.4745601903525469289 2.4745601903525469289 z final -6.7088161093844247418 6.7088161093844247418 xy final -3.748590148297090949e-09 xz final -1.2308554374692104763e-06 yz final 3.5688130339823657867e-09 remap Changing box ... triclinic box = (-4.2860683 -2.4739395 -6.7071334) to (4.2860683 2.4739395 6.7071334) with tilt (-3.7476499e-09 -1.2305467e-06 3.5679179e-09) triclinic box = (-4.2860683 -2.4745602 -6.7071334) to (4.2860683 2.4745602 6.7071334) with tilt (-3.7476499e-09 -1.2305467e-06 3.5679179e-09) triclinic box = (-4.2860683 -2.4745602 -6.7088161) to (4.2860683 2.4745602 6.7088161) with tilt (-3.7476499e-09 -1.2305467e-06 3.5679179e-09) triclinic box = (-4.2860683 -2.4745602 -6.7088161) to (4.2860683 2.4745602 6.7088161) with tilt (-3.7485901e-09 -1.2305467e-06 3.5679179e-09) triclinic box = (-4.2860683 -2.4745602 -6.7088161) to (4.2860683 2.4745602 6.7088161) with tilt (-3.7485901e-09 -1.2308554e-06 3.5679179e-09) triclinic box = (-4.2860683 -2.4745602 -6.7088161) to (4.2860683 2.4745602 6.7088161) with tilt (-3.7485901e-09 -1.2308554e-06 3.568813e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30855793 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00019964193 estimated relative force accuracy = 6.0121575e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 367 0.032990925 -10.322954 26129.95 26132.222 25854.265 6.5662275e-05 0.10742555 0.0032094382 -238.05297 25788.255 25790.498 25516.176 6.4803627e-05 0.10602077 0.0031674693 Loop time of 8.02e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36600 ave 36600 max 36600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36600 Ave neighs/atom = 610 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 25698.30960943932223 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 -4.287143319615195125 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.287143319615195125 4.287143319615195125 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.287143319615195125 4.287143319615195125 y final -2.4751808475359813322 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.287143319615195125 4.287143319615195125 y final -2.4751808475359813322 2.4751808475359813322 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.287143319615195125 4.287143319615195125 y final -2.4751808475359813322 2.4751808475359813322 z final -6.7104987820980896984 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.287143319615195125 4.287143319615195125 y final -2.4751808475359813322 2.4751808475359813322 z final -6.7104987820980896984 6.7104987820980896984 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.287143319615195125 4.287143319615195125 y final -2.4751808475359813322 2.4751808475359813322 z final -6.7104987820980896984 6.7104987820980896984 xy final -3.749530351494557049e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.287143319615195125 4.287143319615195125 y final -2.4751808475359813322 2.4751808475359813322 z final -6.7104987820980896984 6.7104987820980896984 xy final -3.749530351494557049e-09 xz final -1.2311641546594460149e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.287143319615195125 4.287143319615195125 y final -2.4751808475359813322 2.4751808475359813322 z final -6.7104987820980896984 6.7104987820980896984 xy final -3.749530351494557049e-09 xz final -1.2311641546594460149e-06 yz final 3.5697081463560757387e-09 remap Changing box ... triclinic box = (-4.2871433 -2.4745602 -6.7088161) to (4.2871433 2.4745602 6.7088161) with tilt (-3.7485901e-09 -1.2308554e-06 3.568813e-09) triclinic box = (-4.2871433 -2.4751808 -6.7088161) to (4.2871433 2.4751808 6.7088161) with tilt (-3.7485901e-09 -1.2308554e-06 3.568813e-09) triclinic box = (-4.2871433 -2.4751808 -6.7104988) to (4.2871433 2.4751808 6.7104988) with tilt (-3.7485901e-09 -1.2308554e-06 3.568813e-09) triclinic box = (-4.2871433 -2.4751808 -6.7104988) to (4.2871433 2.4751808 6.7104988) with tilt (-3.7495304e-09 -1.2308554e-06 3.568813e-09) triclinic box = (-4.2871433 -2.4751808 -6.7104988) to (4.2871433 2.4751808 6.7104988) with tilt (-3.7495304e-09 -1.2311642e-06 3.568813e-09) triclinic box = (-4.2871433 -2.4751808 -6.7104988) to (4.2871433 2.4751808 6.7104988) with tilt (-3.7495304e-09 -1.2311642e-06 3.5697081e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30854682 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00019972453 estimated relative force accuracy = 6.0146448e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 367 0.030423904 -10.323074 23970.077 23972.378 23938.647 0.0072460862 0.11149697 -0.0010887116 -238.05573 23656.626 23658.898 23625.608 0.007151331 0.11003895 -0.0010744748 Loop time of 7.82e-07 on 1 procs for 0 steps with 60 atoms 127.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.82e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36600 ave 36600 max 36600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36600 Ave neighs/atom = 610 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 23647.044022581510944 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 -4.288218330477686635 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.288218330477686635 4.288218330477686635 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.288218330477686635 4.288218330477686635 y final -2.4758015047194152913 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.288218330477686635 4.288218330477686635 y final -2.4758015047194152913 2.4758015047194152913 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.288218330477686635 4.288218330477686635 y final -2.4758015047194152913 2.4758015047194152913 z final -6.7121814548117555432 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.288218330477686635 4.288218330477686635 y final -2.4758015047194152913 2.4758015047194152913 z final -6.7121814548117555432 6.7121814548117555432 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.288218330477686635 4.288218330477686635 y final -2.4758015047194152913 2.4758015047194152913 z final -6.7121814548117555432 6.7121814548117555432 xy final -3.750470554692023149e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.288218330477686635 4.288218330477686635 y final -2.4758015047194152913 2.4758015047194152913 z final -6.7121814548117555432 6.7121814548117555432 xy final -3.750470554692023149e-09 xz final -1.2314728718496815536e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.288218330477686635 4.288218330477686635 y final -2.4758015047194152913 2.4758015047194152913 z final -6.7121814548117555432 6.7121814548117555432 xy final -3.750470554692023149e-09 xz final -1.2314728718496815536e-06 yz final 3.5706032587297856907e-09 remap Changing box ... triclinic box = (-4.2882183 -2.4751808 -6.7104988) to (4.2882183 2.4751808 6.7104988) with tilt (-3.7495304e-09 -1.2311642e-06 3.5697081e-09) triclinic box = (-4.2882183 -2.4758015 -6.7104988) to (4.2882183 2.4758015 6.7104988) with tilt (-3.7495304e-09 -1.2311642e-06 3.5697081e-09) triclinic box = (-4.2882183 -2.4758015 -6.7121815) to (4.2882183 2.4758015 6.7121815) with tilt (-3.7495304e-09 -1.2311642e-06 3.5697081e-09) triclinic box = (-4.2882183 -2.4758015 -6.7121815) to (4.2882183 2.4758015 6.7121815) with tilt (-3.7504706e-09 -1.2311642e-06 3.5697081e-09) triclinic box = (-4.2882183 -2.4758015 -6.7121815) to (4.2882183 2.4758015 6.7121815) with tilt (-3.7504706e-09 -1.2314729e-06 3.5697081e-09) triclinic box = (-4.2882183 -2.4758015 -6.7121815) to (4.2882183 2.4758015 6.7121815) with tilt (-3.7504706e-09 -1.2314729e-06 3.5706033e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3085357 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00019980723 estimated relative force accuracy = 6.0171353e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 367 0.027869412 -10.323168 21823.252 21825.555 22033.993 0.0043234903 0.10648913 -0.0035339884 -238.05791 21537.875 21540.148 21745.86 0.0042669531 0.1050966 -0.0034877753 Loop time of 7.92e-07 on 1 procs for 0 steps with 60 atoms 252.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.92e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36600 ave 36600 max 36600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36600 Ave neighs/atom = 610 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 21607.961127261216461 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 -4.2892933413401781451 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2892933413401781451 4.2892933413401781451 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2892933413401781451 4.2892933413401781451 y final -2.4764221619028501387 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2892933413401781451 4.2892933413401781451 y final -2.4764221619028501387 2.4764221619028501387 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2892933413401781451 4.2892933413401781451 y final -2.4764221619028501387 2.4764221619028501387 z final -6.713864127525421388 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2892933413401781451 4.2892933413401781451 y final -2.4764221619028501387 2.4764221619028501387 z final -6.713864127525421388 6.713864127525421388 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2892933413401781451 4.2892933413401781451 y final -2.4764221619028501387 2.4764221619028501387 z final -6.713864127525421388 6.713864127525421388 xy final -3.751410757889489249e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2892933413401781451 4.2892933413401781451 y final -2.4764221619028501387 2.4764221619028501387 z final -6.713864127525421388 6.713864127525421388 xy final -3.751410757889489249e-09 xz final -1.2317815890399173041e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2892933413401781451 4.2892933413401781451 y final -2.4764221619028501387 2.4764221619028501387 z final -6.713864127525421388 6.713864127525421388 xy final -3.751410757889489249e-09 xz final -1.2317815890399173041e-06 yz final 3.57149837110349647e-09 remap Changing box ... triclinic box = (-4.2892933 -2.4758015 -6.7121815) to (4.2892933 2.4758015 6.7121815) with tilt (-3.7504706e-09 -1.2314729e-06 3.5706033e-09) triclinic box = (-4.2892933 -2.4764222 -6.7121815) to (4.2892933 2.4764222 6.7121815) with tilt (-3.7504706e-09 -1.2314729e-06 3.5706033e-09) triclinic box = (-4.2892933 -2.4764222 -6.7138641) to (4.2892933 2.4764222 6.7138641) with tilt (-3.7504706e-09 -1.2314729e-06 3.5706033e-09) triclinic box = (-4.2892933 -2.4764222 -6.7138641) to (4.2892933 2.4764222 6.7138641) with tilt (-3.7514108e-09 -1.2314729e-06 3.5706033e-09) triclinic box = (-4.2892933 -2.4764222 -6.7138641) to (4.2892933 2.4764222 6.7138641) with tilt (-3.7514108e-09 -1.2317816e-06 3.5706033e-09) triclinic box = (-4.2892933 -2.4764222 -6.7138641) to (4.2892933 2.4764222 6.7138641) with tilt (-3.7514108e-09 -1.2317816e-06 3.5714984e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30852459 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00019989004 estimated relative force accuracy = 6.0196291e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 367 0.025328618 -10.323264 19685.593 19687.904 20138.504 -6.9202629e-05 0.10146778 -1.7657603e-05 -238.06013 19428.17 19430.45 19875.158 -6.8297685e-05 0.10014092 -1.7426699e-05 Loop time of 7.71e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36528 ave 36528 max 36528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36528 Ave neighs/atom = 608.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 19577.926272935066663 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 -4.2903683522026696551 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2903683522026696551 4.2903683522026696551 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2903683522026696551 4.2903683522026696551 y final -2.4770428190862840978 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2903683522026696551 4.2903683522026696551 y final -2.4770428190862840978 2.4770428190862840978 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2903683522026696551 4.2903683522026696551 y final -2.4770428190862840978 2.4770428190862840978 z final -6.7155468002390863447 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2903683522026696551 4.2903683522026696551 y final -2.4770428190862840978 2.4770428190862840978 z final -6.7155468002390863447 6.7155468002390863447 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2903683522026696551 4.2903683522026696551 y final -2.4770428190862840978 2.4770428190862840978 z final -6.7155468002390863447 6.7155468002390863447 xy final -3.7523509610869553491e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2903683522026696551 4.2903683522026696551 y final -2.4770428190862840978 2.4770428190862840978 z final -6.7155468002390863447 6.7155468002390863447 xy final -3.7523509610869553491e-09 xz final -1.2320903062301528428e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2903683522026696551 4.2903683522026696551 y final -2.4770428190862840978 2.4770428190862840978 z final -6.7155468002390863447 6.7155468002390863447 xy final -3.7523509610869553491e-09 xz final -1.2320903062301528428e-06 yz final 3.572393483477206422e-09 remap Changing box ... triclinic box = (-4.2903684 -2.4764222 -6.7138641) to (4.2903684 2.4764222 6.7138641) with tilt (-3.7514108e-09 -1.2317816e-06 3.5714984e-09) triclinic box = (-4.2903684 -2.4770428 -6.7138641) to (4.2903684 2.4770428 6.7138641) with tilt (-3.7514108e-09 -1.2317816e-06 3.5714984e-09) triclinic box = (-4.2903684 -2.4770428 -6.7155468) to (4.2903684 2.4770428 6.7155468) with tilt (-3.7514108e-09 -1.2317816e-06 3.5714984e-09) triclinic box = (-4.2903684 -2.4770428 -6.7155468) to (4.2903684 2.4770428 6.7155468) with tilt (-3.752351e-09 -1.2317816e-06 3.5714984e-09) triclinic box = (-4.2903684 -2.4770428 -6.7155468) to (4.2903684 2.4770428 6.7155468) with tilt (-3.752351e-09 -1.2320903e-06 3.5714984e-09) triclinic box = (-4.2903684 -2.4770428 -6.7155468) to (4.2903684 2.4770428 6.7155468) with tilt (-3.752351e-09 -1.2320903e-06 3.5723935e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30851348 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00019997296 estimated relative force accuracy = 6.0221262e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 367 0.022798787 -10.323342 17562.038 17564.313 18253.537 0.0017939856 0.099573906 0.0060680988 -238.06193 17332.384 17334.629 18014.841 0.0017705261 0.098271805 0.0059887479 Loop time of 6.81e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36456 ave 36456 max 36456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36456 Ave neighs/atom = 607.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 17560.617887782576872 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 -4.2914433630651602769 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2914433630651602769 4.2914433630651602769 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2914433630651602769 4.2914433630651602769 y final -2.477663476269718501 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2914433630651602769 4.2914433630651602769 y final -2.477663476269718501 2.477663476269718501 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2914433630651602769 4.2914433630651602769 y final -2.477663476269718501 2.477663476269718501 z final -6.7172294729527521895 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2914433630651602769 4.2914433630651602769 y final -2.477663476269718501 2.477663476269718501 z final -6.7172294729527521895 6.7172294729527521895 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2914433630651602769 4.2914433630651602769 y final -2.477663476269718501 2.477663476269718501 z final -6.7172294729527521895 6.7172294729527521895 xy final -3.7532911642844214491e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2914433630651602769 4.2914433630651602769 y final -2.477663476269718501 2.477663476269718501 z final -6.7172294729527521895 6.7172294729527521895 xy final -3.7532911642844214491e-09 xz final -1.2323990234203883814e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2914433630651602769 4.2914433630651602769 y final -2.477663476269718501 2.477663476269718501 z final -6.7172294729527521895 6.7172294729527521895 xy final -3.7532911642844214491e-09 xz final -1.2323990234203883814e-06 yz final 3.573288595850916374e-09 remap Changing box ... triclinic box = (-4.2914434 -2.4770428 -6.7155468) to (4.2914434 2.4770428 6.7155468) with tilt (-3.752351e-09 -1.2320903e-06 3.5723935e-09) triclinic box = (-4.2914434 -2.4776635 -6.7155468) to (4.2914434 2.4776635 6.7155468) with tilt (-3.752351e-09 -1.2320903e-06 3.5723935e-09) triclinic box = (-4.2914434 -2.4776635 -6.7172295) to (4.2914434 2.4776635 6.7172295) with tilt (-3.752351e-09 -1.2320903e-06 3.5723935e-09) triclinic box = (-4.2914434 -2.4776635 -6.7172295) to (4.2914434 2.4776635 6.7172295) with tilt (-3.7532912e-09 -1.2320903e-06 3.5723935e-09) triclinic box = (-4.2914434 -2.4776635 -6.7172295) to (4.2914434 2.4776635 6.7172295) with tilt (-3.7532912e-09 -1.232399e-06 3.5723935e-09) triclinic box = (-4.2914434 -2.4776635 -6.7172295) to (4.2914434 2.4776635 6.7172295) with tilt (-3.7532912e-09 -1.232399e-06 3.5732886e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30850236 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020005599 estimated relative force accuracy = 6.0246267e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 367 0.0202717 -10.323416 15448.525 15450.793 16379.384 -0.00061869798 0.10493082 -8.9911189e-05 -238.06364 15246.508 15248.747 16165.195 -0.00061060743 0.10355867 -8.8735444e-05 Loop time of 6.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36384 ave 36384 max 36384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36384 Ave neighs/atom = 606.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 15553.483610519171634 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 -4.2925183739276517869 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2925183739276517869 4.2925183739276517869 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2925183739276517869 4.2925183739276517869 y final -2.4782841334531524602 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2925183739276517869 4.2925183739276517869 y final -2.4782841334531524602 2.4782841334531524602 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2925183739276517869 4.2925183739276517869 y final -2.4782841334531524602 2.4782841334531524602 z final -6.7189121456664171461 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2925183739276517869 4.2925183739276517869 y final -2.4782841334531524602 2.4782841334531524602 z final -6.7189121456664171461 6.7189121456664171461 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2925183739276517869 4.2925183739276517869 y final -2.4782841334531524602 2.4782841334531524602 z final -6.7189121456664171461 6.7189121456664171461 xy final -3.7542313674818867219e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2925183739276517869 4.2925183739276517869 y final -2.4782841334531524602 2.4782841334531524602 z final -6.7189121456664171461 6.7189121456664171461 xy final -3.7542313674818867219e-09 xz final -1.2327077406106239201e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2925183739276517869 4.2925183739276517869 y final -2.4782841334531524602 2.4782841334531524602 z final -6.7189121456664171461 6.7189121456664171461 xy final -3.7542313674818867219e-09 xz final -1.2327077406106239201e-06 yz final 3.574183708224626326e-09 remap Changing box ... triclinic box = (-4.2925184 -2.4776635 -6.7172295) to (4.2925184 2.4776635 6.7172295) with tilt (-3.7532912e-09 -1.232399e-06 3.5732886e-09) triclinic box = (-4.2925184 -2.4782841 -6.7172295) to (4.2925184 2.4782841 6.7172295) with tilt (-3.7532912e-09 -1.232399e-06 3.5732886e-09) triclinic box = (-4.2925184 -2.4782841 -6.7189121) to (4.2925184 2.4782841 6.7189121) with tilt (-3.7532912e-09 -1.232399e-06 3.5732886e-09) triclinic box = (-4.2925184 -2.4782841 -6.7189121) to (4.2925184 2.4782841 6.7189121) with tilt (-3.7542314e-09 -1.232399e-06 3.5732886e-09) triclinic box = (-4.2925184 -2.4782841 -6.7189121) to (4.2925184 2.4782841 6.7189121) with tilt (-3.7542314e-09 -1.2327077e-06 3.5732886e-09) triclinic box = (-4.2925184 -2.4782841 -6.7189121) to (4.2925184 2.4782841 6.7189121) with tilt (-3.7542314e-09 -1.2327077e-06 3.5741837e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30849125 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020013913 estimated relative force accuracy = 6.0271304e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 367 0.017759775 -10.323484 13343.741 13346.011 14513.076 -0.0020720558 0.098448972 -0.00010324686 -238.06519 13169.249 13171.488 14323.292 -0.00204496 0.097161581 -0.00010189672 Loop time of 1.073e-06 on 1 procs for 0 steps with 60 atoms 186.4% 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 | | 1.073e-06 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36384 ave 36384 max 36384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36384 Ave neighs/atom = 606.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 13554.676339454155823 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 -4.2935933847901432969 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2935933847901432969 4.2935933847901432969 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2935933847901432969 4.2935933847901432969 y final -2.4789047906365873075 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2935933847901432969 4.2935933847901432969 y final -2.4789047906365873075 2.4789047906365873075 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2935933847901432969 4.2935933847901432969 y final -2.4789047906365873075 2.4789047906365873075 z final -6.7205948183800838791 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2935933847901432969 4.2935933847901432969 y final -2.4789047906365873075 2.4789047906365873075 z final -6.7205948183800838791 6.7205948183800838791 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2935933847901432969 4.2935933847901432969 y final -2.4789047906365873075 2.4789047906365873075 z final -6.7205948183800838791 6.7205948183800838791 xy final -3.7551715706793536491e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2935933847901432969 4.2935933847901432969 y final -2.4789047906365873075 2.4789047906365873075 z final -6.7205948183800838791 6.7205948183800838791 xy final -3.7551715706793536491e-09 xz final -1.2330164578008594588e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2935933847901432969 4.2935933847901432969 y final -2.4789047906365873075 2.4789047906365873075 z final -6.7205948183800838791 6.7205948183800838791 xy final -3.7551715706793536491e-09 xz final -1.2330164578008594588e-06 yz final 3.5750788205983371052e-09 remap Changing box ... triclinic box = (-4.2935934 -2.4782841 -6.7189121) to (4.2935934 2.4782841 6.7189121) with tilt (-3.7542314e-09 -1.2327077e-06 3.5741837e-09) triclinic box = (-4.2935934 -2.4789048 -6.7189121) to (4.2935934 2.4789048 6.7189121) with tilt (-3.7542314e-09 -1.2327077e-06 3.5741837e-09) triclinic box = (-4.2935934 -2.4789048 -6.7205948) to (4.2935934 2.4789048 6.7205948) with tilt (-3.7542314e-09 -1.2327077e-06 3.5741837e-09) triclinic box = (-4.2935934 -2.4789048 -6.7205948) to (4.2935934 2.4789048 6.7205948) with tilt (-3.7551716e-09 -1.2327077e-06 3.5741837e-09) triclinic box = (-4.2935934 -2.4789048 -6.7205948) to (4.2935934 2.4789048 6.7205948) with tilt (-3.7551716e-09 -1.2330165e-06 3.5741837e-09) triclinic box = (-4.2935934 -2.4789048 -6.7205948) to (4.2935934 2.4789048 6.7205948) with tilt (-3.7551716e-09 -1.2330165e-06 3.5750788e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30848014 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020022238 estimated relative force accuracy = 6.0296374e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 367 0.015261579 -10.323538 11250.626 11252.891 12655.203 0.00034218502 0.091986769 0.0051728555 -238.06644 11103.505 11105.739 12489.714 0.00033771036 0.090783883 0.0051052114 Loop time of 7.32e-07 on 1 procs for 0 steps with 60 atoms 273.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.32e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36348 ave 36348 max 36348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36348 Ave neighs/atom = 605.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11566.319393378309542 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 -4.2946683956526339188 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2946683956526339188 4.2946683956526339188 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2946683956526339188 4.2946683956526339188 y final -2.4795254478200212667 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2946683956526339188 4.2946683956526339188 y final -2.4795254478200212667 2.4795254478200212667 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2946683956526339188 4.2946683956526339188 y final -2.4795254478200212667 2.4795254478200212667 z final -6.7222774910937488357 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2946683956526339188 4.2946683956526339188 y final -2.4795254478200212667 2.4795254478200212667 z final -6.7222774910937488357 6.7222774910937488357 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2946683956526339188 4.2946683956526339188 y final -2.4795254478200212667 2.4795254478200212667 z final -6.7222774910937488357 6.7222774910937488357 xy final -3.7561117738768189219e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2946683956526339188 4.2946683956526339188 y final -2.4795254478200212667 2.4795254478200212667 z final -6.7222774910937488357 6.7222774910937488357 xy final -3.7561117738768189219e-09 xz final -1.2333251749910949975e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2946683956526339188 4.2946683956526339188 y final -2.4795254478200212667 2.4795254478200212667 z final -6.7222774910937488357 6.7222774910937488357 xy final -3.7561117738768189219e-09 xz final -1.2333251749910949975e-06 yz final 3.5759739329720470573e-09 remap Changing box ... triclinic box = (-4.2946684 -2.4789048 -6.7205948) to (4.2946684 2.4789048 6.7205948) with tilt (-3.7551716e-09 -1.2330165e-06 3.5750788e-09) triclinic box = (-4.2946684 -2.4795254 -6.7205948) to (4.2946684 2.4795254 6.7205948) with tilt (-3.7551716e-09 -1.2330165e-06 3.5750788e-09) triclinic box = (-4.2946684 -2.4795254 -6.7222775) to (4.2946684 2.4795254 6.7222775) with tilt (-3.7551716e-09 -1.2330165e-06 3.5750788e-09) triclinic box = (-4.2946684 -2.4795254 -6.7222775) to (4.2946684 2.4795254 6.7222775) with tilt (-3.7561118e-09 -1.2330165e-06 3.5750788e-09) triclinic box = (-4.2946684 -2.4795254 -6.7222775) to (4.2946684 2.4795254 6.7222775) with tilt (-3.7561118e-09 -1.2333252e-06 3.5750788e-09) triclinic box = (-4.2946684 -2.4795254 -6.7222775) to (4.2946684 2.4795254 6.7222775) with tilt (-3.7561118e-09 -1.2333252e-06 3.5759739e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30846903 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020030573 estimated relative force accuracy = 6.0321477e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 367 0.012768673 -10.323586 9167.9254 9170.1925 10807.934 0.0047583322 0.094128181 -0.0028007989 -238.06756 9048.0389 9050.2764 10666.602 0.0046961088 0.092897292 -0.0027641736 Loop time of 7.12e-07 on 1 procs for 0 steps with 60 atoms 280.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.12e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36348 ave 36348 max 36348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36348 Ave neighs/atom = 605.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9588.3056732713412202 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 -4.2957434065151254288 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2957434065151254288 4.2957434065151254288 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2957434065151254288 4.2957434065151254288 y final -2.4801461050034556699 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2957434065151254288 4.2957434065151254288 y final -2.4801461050034556699 2.4801461050034556699 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2957434065151254288 4.2957434065151254288 y final -2.4801461050034556699 2.4801461050034556699 z final -6.7239601638074137924 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2957434065151254288 4.2957434065151254288 y final -2.4801461050034556699 2.4801461050034556699 z final -6.7239601638074137924 6.7239601638074137924 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2957434065151254288 4.2957434065151254288 y final -2.4801461050034556699 2.4801461050034556699 z final -6.7239601638074137924 6.7239601638074137924 xy final -3.757051977074285022e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2957434065151254288 4.2957434065151254288 y final -2.4801461050034556699 2.4801461050034556699 z final -6.7239601638074137924 6.7239601638074137924 xy final -3.757051977074285022e-09 xz final -1.2336338921813305362e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2957434065151254288 4.2957434065151254288 y final -2.4801461050034556699 2.4801461050034556699 z final -6.7239601638074137924 6.7239601638074137924 xy final -3.757051977074285022e-09 xz final -1.2336338921813305362e-06 yz final 3.5768690453457570093e-09 remap Changing box ... triclinic box = (-4.2957434 -2.4795254 -6.7222775) to (4.2957434 2.4795254 6.7222775) with tilt (-3.7561118e-09 -1.2333252e-06 3.5759739e-09) triclinic box = (-4.2957434 -2.4801461 -6.7222775) to (4.2957434 2.4801461 6.7222775) with tilt (-3.7561118e-09 -1.2333252e-06 3.5759739e-09) triclinic box = (-4.2957434 -2.4801461 -6.7239602) to (4.2957434 2.4801461 6.7239602) with tilt (-3.7561118e-09 -1.2333252e-06 3.5759739e-09) triclinic box = (-4.2957434 -2.4801461 -6.7239602) to (4.2957434 2.4801461 6.7239602) with tilt (-3.757052e-09 -1.2333252e-06 3.5759739e-09) triclinic box = (-4.2957434 -2.4801461 -6.7239602) to (4.2957434 2.4801461 6.7239602) with tilt (-3.757052e-09 -1.2336339e-06 3.5759739e-09) triclinic box = (-4.2957434 -2.4801461 -6.7239602) to (4.2957434 2.4801461 6.7239602) with tilt (-3.757052e-09 -1.2336339e-06 3.576869e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30845792 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002003892 estimated relative force accuracy = 6.0346613e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 367 0.010286244 -10.323611 7103.1892 7105.4577 8970.8442 -0.00015376935 0.098670845 -0.0010831919 -238.06814 7010.3027 7012.5415 8853.5349 -0.00015175855 0.097380553 -0.0010690273 Loop time of 7.02e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36348 ave 36348 max 36348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36348 Ave neighs/atom = 605.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7625.4596993417617341 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 -4.2968184173776169388 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2968184173776169388 4.2968184173776169388 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2968184173776169388 4.2968184173776169388 y final -2.4807667621868900731 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2968184173776169388 4.2968184173776169388 y final -2.4807667621868900731 2.4807667621868900731 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2968184173776169388 4.2968184173776169388 y final -2.4807667621868900731 2.4807667621868900731 z final -6.7256428365210796372 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2968184173776169388 4.2968184173776169388 y final -2.4807667621868900731 2.4807667621868900731 z final -6.7256428365210796372 6.7256428365210796372 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2968184173776169388 4.2968184173776169388 y final -2.4807667621868900731 2.4807667621868900731 z final -6.7256428365210796372 6.7256428365210796372 xy final -3.757992180271751122e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2968184173776169388 4.2968184173776169388 y final -2.4807667621868900731 2.4807667621868900731 z final -6.7256428365210796372 6.7256428365210796372 xy final -3.757992180271751122e-09 xz final -1.2339426093715660749e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2968184173776169388 4.2968184173776169388 y final -2.4807667621868900731 2.4807667621868900731 z final -6.7256428365210796372 6.7256428365210796372 xy final -3.757992180271751122e-09 xz final -1.2339426093715660749e-06 yz final 3.5777641577194669613e-09 remap Changing box ... triclinic box = (-4.2968184 -2.4801461 -6.7239602) to (4.2968184 2.4801461 6.7239602) with tilt (-3.757052e-09 -1.2336339e-06 3.576869e-09) triclinic box = (-4.2968184 -2.4807668 -6.7239602) to (4.2968184 2.4807668 6.7239602) with tilt (-3.757052e-09 -1.2336339e-06 3.576869e-09) triclinic box = (-4.2968184 -2.4807668 -6.7256428) to (4.2968184 2.4807668 6.7256428) with tilt (-3.757052e-09 -1.2336339e-06 3.576869e-09) triclinic box = (-4.2968184 -2.4807668 -6.7256428) to (4.2968184 2.4807668 6.7256428) with tilt (-3.7579922e-09 -1.2336339e-06 3.576869e-09) triclinic box = (-4.2968184 -2.4807668 -6.7256428) to (4.2968184 2.4807668 6.7256428) with tilt (-3.7579922e-09 -1.2339426e-06 3.576869e-09) triclinic box = (-4.2968184 -2.4807668 -6.7256428) to (4.2968184 2.4807668 6.7256428) with tilt (-3.7579922e-09 -1.2339426e-06 3.5777642e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3084468 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020047278 estimated relative force accuracy = 6.0371782e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 367 0.0078183408 -10.323638 5041.9309 5044.1639 7143.0739 0.0036435331 0.090619611 0.0010702904 -238.06876 4975.9989 4978.2027 7049.6659 0.0035958876 0.089434603 0.0010562945 Loop time of 6.41e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36132 ave 36132 max 36132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36132 Ave neighs/atom = 602.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5667.9558467546457905 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 -4.2978934282401084488 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2978934282401084488 4.2978934282401084488 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2978934282401084488 4.2978934282401084488 y final -2.4813874193703244764 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2978934282401084488 4.2978934282401084488 y final -2.4813874193703244764 2.4813874193703244764 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2978934282401084488 4.2978934282401084488 y final -2.4813874193703244764 2.4813874193703244764 z final -6.727325509234745482 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2978934282401084488 4.2978934282401084488 y final -2.4813874193703244764 2.4813874193703244764 z final -6.727325509234745482 6.727325509234745482 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2978934282401084488 4.2978934282401084488 y final -2.4813874193703244764 2.4813874193703244764 z final -6.727325509234745482 6.727325509234745482 xy final -3.758932383469217222e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2978934282401084488 4.2978934282401084488 y final -2.4813874193703244764 2.4813874193703244764 z final -6.727325509234745482 6.727325509234745482 xy final -3.758932383469217222e-09 xz final -1.2342513265618018253e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2978934282401084488 4.2978934282401084488 y final -2.4813874193703244764 2.4813874193703244764 z final -6.727325509234745482 6.727325509234745482 xy final -3.758932383469217222e-09 xz final -1.2342513265618018253e-06 yz final 3.5786592700931777405e-09 remap Changing box ... triclinic box = (-4.2978934 -2.4807668 -6.7256428) to (4.2978934 2.4807668 6.7256428) with tilt (-3.7579922e-09 -1.2339426e-06 3.5777642e-09) triclinic box = (-4.2978934 -2.4813874 -6.7256428) to (4.2978934 2.4813874 6.7256428) with tilt (-3.7579922e-09 -1.2339426e-06 3.5777642e-09) triclinic box = (-4.2978934 -2.4813874 -6.7273255) to (4.2978934 2.4813874 6.7273255) with tilt (-3.7579922e-09 -1.2339426e-06 3.5777642e-09) triclinic box = (-4.2978934 -2.4813874 -6.7273255) to (4.2978934 2.4813874 6.7273255) with tilt (-3.7589324e-09 -1.2339426e-06 3.5777642e-09) triclinic box = (-4.2978934 -2.4813874 -6.7273255) to (4.2978934 2.4813874 6.7273255) with tilt (-3.7589324e-09 -1.2342513e-06 3.5777642e-09) triclinic box = (-4.2978934 -2.4813874 -6.7273255) to (4.2978934 2.4813874 6.7273255) with tilt (-3.7589324e-09 -1.2342513e-06 3.5786593e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30843569 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020055647 estimated relative force accuracy = 6.0396984e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 367 0.0055581282 -10.323626 3001.3523 3003.6113 5331.4043 0.00042118759 0.085351127 0.0019176525 -238.06848 2962.1045 2964.3339 5261.6869 0.00041567984 0.084235013 0.0018925759 Loop time of 7.51e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36132 ave 36132 max 36132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36132 Ave neighs/atom = 602.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3729.375087048977548 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 -4.2989684391025990706 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2989684391025990706 4.2989684391025990706 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2989684391025990706 4.2989684391025990706 y final -2.4820080765537584355 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2989684391025990706 4.2989684391025990706 y final -2.4820080765537584355 2.4820080765537584355 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2989684391025990706 4.2989684391025990706 y final -2.4820080765537584355 2.4820080765537584355 z final -6.7290081819484113268 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2989684391025990706 4.2989684391025990706 y final -2.4820080765537584355 2.4820080765537584355 z final -6.7290081819484113268 6.7290081819484113268 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2989684391025990706 4.2989684391025990706 y final -2.4820080765537584355 2.4820080765537584355 z final -6.7290081819484113268 6.7290081819484113268 xy final -3.759872586666683322e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2989684391025990706 4.2989684391025990706 y final -2.4820080765537584355 2.4820080765537584355 z final -6.7290081819484113268 6.7290081819484113268 xy final -3.759872586666683322e-09 xz final -1.234560043752037364e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2989684391025990706 4.2989684391025990706 y final -2.4820080765537584355 2.4820080765537584355 z final -6.7290081819484113268 6.7290081819484113268 xy final -3.759872586666683322e-09 xz final -1.234560043752037364e-06 yz final 3.5795543824668876925e-09 remap Changing box ... triclinic box = (-4.2989684 -2.4813874 -6.7273255) to (4.2989684 2.4813874 6.7273255) with tilt (-3.7589324e-09 -1.2342513e-06 3.5786593e-09) triclinic box = (-4.2989684 -2.4820081 -6.7273255) to (4.2989684 2.4820081 6.7273255) with tilt (-3.7589324e-09 -1.2342513e-06 3.5786593e-09) triclinic box = (-4.2989684 -2.4820081 -6.7290082) to (4.2989684 2.4820081 6.7290082) with tilt (-3.7589324e-09 -1.2342513e-06 3.5786593e-09) triclinic box = (-4.2989684 -2.4820081 -6.7290082) to (4.2989684 2.4820081 6.7290082) with tilt (-3.7598726e-09 -1.2342513e-06 3.5786593e-09) triclinic box = (-4.2989684 -2.4820081 -6.7290082) to (4.2989684 2.4820081 6.7290082) with tilt (-3.7598726e-09 -1.23456e-06 3.5786593e-09) triclinic box = (-4.2989684 -2.4820081 -6.7290082) to (4.2989684 2.4820081 6.7290082) with tilt (-3.7598726e-09 -1.23456e-06 3.5795544e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30842458 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020064026 estimated relative force accuracy = 6.0422219e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 367 0.0037254699 -10.323649 960.08761 962.31728 3521.1365 -0.0053329691 0.085150891 0.00025390025 -238.06901 947.5328 949.73331 3475.0915 -0.0052632313 0.084037395 0.00025058006 Loop time of 6.92e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36132 ave 36132 max 36132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36132 Ave neighs/atom = 602.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1790.7858835445763361 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 -4.3000434499650905806 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3000434499650905806 4.3000434499650905806 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3000434499650905806 4.3000434499650905806 y final -2.4826287337371928388 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3000434499650905806 4.3000434499650905806 y final -2.4826287337371928388 2.4826287337371928388 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3000434499650905806 4.3000434499650905806 y final -2.4826287337371928388 2.4826287337371928388 z final -6.7306908546620762834 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3000434499650905806 4.3000434499650905806 y final -2.4826287337371928388 2.4826287337371928388 z final -6.7306908546620762834 6.7306908546620762834 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3000434499650905806 4.3000434499650905806 y final -2.4826287337371928388 2.4826287337371928388 z final -6.7306908546620762834 6.7306908546620762834 xy final -3.760812789864149422e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3000434499650905806 4.3000434499650905806 y final -2.4826287337371928388 2.4826287337371928388 z final -6.7306908546620762834 6.7306908546620762834 xy final -3.760812789864149422e-09 xz final -1.2348687609422729027e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3000434499650905806 4.3000434499650905806 y final -2.4826287337371928388 2.4826287337371928388 z final -6.7306908546620762834 6.7306908546620762834 xy final -3.760812789864149422e-09 xz final -1.2348687609422729027e-06 yz final 3.5804494948405976446e-09 remap Changing box ... triclinic box = (-4.3000434 -2.4820081 -6.7290082) to (4.3000434 2.4820081 6.7290082) with tilt (-3.7598726e-09 -1.23456e-06 3.5795544e-09) triclinic box = (-4.3000434 -2.4826287 -6.7290082) to (4.3000434 2.4826287 6.7290082) with tilt (-3.7598726e-09 -1.23456e-06 3.5795544e-09) triclinic box = (-4.3000434 -2.4826287 -6.7306909) to (4.3000434 2.4826287 6.7306909) with tilt (-3.7598726e-09 -1.23456e-06 3.5795544e-09) triclinic box = (-4.3000434 -2.4826287 -6.7306909) to (4.3000434 2.4826287 6.7306909) with tilt (-3.7608128e-09 -1.23456e-06 3.5795544e-09) triclinic box = (-4.3000434 -2.4826287 -6.7306909) to (4.3000434 2.4826287 6.7306909) with tilt (-3.7608128e-09 -1.2348688e-06 3.5795544e-09) triclinic box = (-4.3000434 -2.4826287 -6.7306909) to (4.3000434 2.4826287 6.7306909) with tilt (-3.7608128e-09 -1.2348688e-06 3.5804495e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30841347 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020072417 estimated relative force accuracy = 6.0447486e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 367 0.0019007793 -10.323654 -1069.5702 -1067.3404 1721.2471 0.00094962316 0.090267102 0.0092790265 -238.06911 -1055.5837 -1053.3831 1698.7388 0.00093720519 0.089086703 0.0091576871 Loop time of 7.31e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36132 ave 36132 max 36132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36132 Ave neighs/atom = 602.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 136.74264875079725812 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 -4.3011184608275820906 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3011184608275820906 4.3011184608275820906 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3011184608275820906 4.3011184608275820906 y final -2.483249390920627242 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3011184608275820906 4.3011184608275820906 y final -2.483249390920627242 2.483249390920627242 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3011184608275820906 4.3011184608275820906 y final -2.483249390920627242 2.483249390920627242 z final -6.7323735273757421282 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3011184608275820906 4.3011184608275820906 y final -2.483249390920627242 2.483249390920627242 z final -6.7323735273757421282 6.7323735273757421282 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3011184608275820906 4.3011184608275820906 y final -2.483249390920627242 2.483249390920627242 z final -6.7323735273757421282 6.7323735273757421282 xy final -3.761752993061615522e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3011184608275820906 4.3011184608275820906 y final -2.483249390920627242 2.483249390920627242 z final -6.7323735273757421282 6.7323735273757421282 xy final -3.761752993061615522e-09 xz final -1.2351774781325086531e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3011184608275820906 4.3011184608275820906 y final -2.483249390920627242 2.483249390920627242 z final -6.7323735273757421282 6.7323735273757421282 xy final -3.761752993061615522e-09 xz final -1.2351774781325086531e-06 yz final 3.5813446072143080102e-09 remap Changing box ... triclinic box = (-4.3011185 -2.4826287 -6.7306909) to (4.3011185 2.4826287 6.7306909) with tilt (-3.7608128e-09 -1.2348688e-06 3.5804495e-09) triclinic box = (-4.3011185 -2.4832494 -6.7306909) to (4.3011185 2.4832494 6.7306909) with tilt (-3.7608128e-09 -1.2348688e-06 3.5804495e-09) triclinic box = (-4.3011185 -2.4832494 -6.7323735) to (4.3011185 2.4832494 6.7323735) with tilt (-3.7608128e-09 -1.2348688e-06 3.5804495e-09) triclinic box = (-4.3011185 -2.4832494 -6.7323735) to (4.3011185 2.4832494 6.7323735) with tilt (-3.761753e-09 -1.2348688e-06 3.5804495e-09) triclinic box = (-4.3011185 -2.4832494 -6.7323735) to (4.3011185 2.4832494 6.7323735) with tilt (-3.761753e-09 -1.2351775e-06 3.5804495e-09) triclinic box = (-4.3011185 -2.4832494 -6.7323735) to (4.3011185 2.4832494 6.7323735) with tilt (-3.761753e-09 -1.2351775e-06 3.5813446e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30840236 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020080818 estimated relative force accuracy = 6.0472787e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 367 0.0019707055 -10.323642 -3087.7926 -3085.5777 -69.112451 -0.0036218069 0.082065256 0.0033828369 -238.06885 -3047.4144 -3045.2285 -68.208686 -0.0035744455 0.080992111 0.0033386005 Loop time of 7.02e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36132 ave 36132 max 36132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36132 Ave neighs/atom = 602.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3021934716900727125 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3021934716900727125 4.3021934716900727125 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3021934716900727125 4.3021934716900727125 y final -2.4838700481040612011 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3021934716900727125 4.3021934716900727125 y final -2.4838700481040612011 2.4838700481040612011 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3021934716900727125 4.3021934716900727125 y final -2.4838700481040612011 2.4838700481040612011 z final -6.7340562000894070849 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3021934716900727125 4.3021934716900727125 y final -2.4838700481040612011 2.4838700481040612011 z final -6.7340562000894070849 6.7340562000894070849 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3021934716900727125 4.3021934716900727125 y final -2.4838700481040612011 2.4838700481040612011 z final -6.7340562000894070849 6.7340562000894070849 xy final -3.762693196259081622e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3021934716900727125 4.3021934716900727125 y final -2.4838700481040612011 2.4838700481040612011 z final -6.7340562000894070849 6.7340562000894070849 xy final -3.762693196259081622e-09 xz final -1.23548619532274398e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3021934716900727125 4.3021934716900727125 y final -2.4838700481040612011 2.4838700481040612011 z final -6.7340562000894070849 6.7340562000894070849 xy final -3.762693196259081622e-09 xz final -1.23548619532274398e-06 yz final 3.5822397195880175486e-09 remap Changing box ... triclinic box = (-4.3021935 -2.4832494 -6.7323735) to (4.3021935 2.4832494 6.7323735) with tilt (-3.761753e-09 -1.2351775e-06 3.5813446e-09) triclinic box = (-4.3021935 -2.48387 -6.7323735) to (4.3021935 2.48387 6.7323735) with tilt (-3.761753e-09 -1.2351775e-06 3.5813446e-09) triclinic box = (-4.3021935 -2.48387 -6.7340562) to (4.3021935 2.48387 6.7340562) with tilt (-3.761753e-09 -1.2351775e-06 3.5813446e-09) triclinic box = (-4.3021935 -2.48387 -6.7340562) to (4.3021935 2.48387 6.7340562) with tilt (-3.7626932e-09 -1.2351775e-06 3.5813446e-09) triclinic box = (-4.3021935 -2.48387 -6.7340562) to (4.3021935 2.48387 6.7340562) with tilt (-3.7626932e-09 -1.2354862e-06 3.5813446e-09) triclinic box = (-4.3021935 -2.48387 -6.7340562) to (4.3021935 2.48387 6.7340562) with tilt (-3.7626932e-09 -1.2354862e-06 3.5822397e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30654275 grid = 15 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023083543 estimated relative force accuracy = 6.9515404e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16632 4320 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.77 | 7.77 | 7.77 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 367 0.0043883605 -10.323619 -5098.5721 -5096.353 -1843.7409 9.8558841e-05 0.088166333 -0.0013997926 -238.06832 -5031.8994 -5029.7094 -1819.6308 9.7270013e-05 0.087013405 -0.0013814879 Loop time of 6.71e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36132 ave 36132 max 36132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36132 Ave neighs/atom = 602.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3032684825525642225 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3032684825525642225 4.3032684825525642225 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3032684825525642225 4.3032684825525642225 y final -2.4844907052874956044 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3032684825525642225 4.3032684825525642225 y final -2.4844907052874956044 2.4844907052874956044 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3032684825525642225 4.3032684825525642225 y final -2.4844907052874956044 2.4844907052874956044 z final -6.7357388728030729297 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3032684825525642225 4.3032684825525642225 y final -2.4844907052874956044 2.4844907052874956044 z final -6.7357388728030729297 6.7357388728030729297 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3032684825525642225 4.3032684825525642225 y final -2.4844907052874956044 2.4844907052874956044 z final -6.7357388728030729297 6.7357388728030729297 xy final -3.7636333994565477221e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3032684825525642225 4.3032684825525642225 y final -2.4844907052874956044 2.4844907052874956044 z final -6.7357388728030729297 6.7357388728030729297 xy final -3.7636333994565477221e-09 xz final -1.2357949125129797305e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3032684825525642225 4.3032684825525642225 y final -2.4844907052874956044 2.4844907052874956044 z final -6.7357388728030729297 6.7357388728030729297 xy final -3.7636333994565477221e-09 xz final -1.2357949125129797305e-06 yz final 3.5831348319617283278e-09 remap Changing box ... triclinic box = (-4.3032685 -2.48387 -6.7340562) to (4.3032685 2.48387 6.7340562) with tilt (-3.7626932e-09 -1.2354862e-06 3.5822397e-09) triclinic box = (-4.3032685 -2.4844907 -6.7340562) to (4.3032685 2.4844907 6.7340562) with tilt (-3.7626932e-09 -1.2354862e-06 3.5822397e-09) triclinic box = (-4.3032685 -2.4844907 -6.7357389) to (4.3032685 2.4844907 6.7357389) with tilt (-3.7626932e-09 -1.2354862e-06 3.5822397e-09) triclinic box = (-4.3032685 -2.4844907 -6.7357389) to (4.3032685 2.4844907 6.7357389) with tilt (-3.7636334e-09 -1.2354862e-06 3.5822397e-09) triclinic box = (-4.3032685 -2.4844907 -6.7357389) to (4.3032685 2.4844907 6.7357389) with tilt (-3.7636334e-09 -1.2357949e-06 3.5822397e-09) triclinic box = (-4.3032685 -2.4844907 -6.7357389) to (4.3032685 2.4844907 6.7357389) with tilt (-3.7636334e-09 -1.2357949e-06 3.5831348e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30838014 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020097653 estimated relative force accuracy = 6.0523486e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 367 0.0068015911 -10.323596 -7096.2577 -7094.0331 -3612.2373 1.5330129e-05 0.087828201 0.0015245541 -238.06779 -7003.4619 -7001.2663 -3565.001 1.5129661e-05 0.086679695 0.0015046179 Loop time of 9.52e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36132 ave 36132 max 36132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36132 Ave neighs/atom = 602.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3043434934150548443 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3043434934150548443 4.3043434934150548443 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3043434934150548443 4.3043434934150548443 y final -2.4851113624709295635 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3043434934150548443 4.3043434934150548443 y final -2.4851113624709295635 2.4851113624709295635 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3043434934150548443 4.3043434934150548443 y final -2.4851113624709295635 2.4851113624709295635 z final -6.7374215455167378863 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3043434934150548443 4.3043434934150548443 y final -2.4851113624709295635 2.4851113624709295635 z final -6.7374215455167378863 6.7374215455167378863 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3043434934150548443 4.3043434934150548443 y final -2.4851113624709295635 2.4851113624709295635 z final -6.7374215455167378863 6.7374215455167378863 xy final -3.7645736026540129949e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3043434934150548443 4.3043434934150548443 y final -2.4851113624709295635 2.4851113624709295635 z final -6.7374215455167378863 6.7374215455167378863 xy final -3.7645736026540129949e-09 xz final -1.2361036297032150574e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3043434934150548443 4.3043434934150548443 y final -2.4851113624709295635 2.4851113624709295635 z final -6.7374215455167378863 6.7374215455167378863 xy final -3.7645736026540129949e-09 xz final -1.2361036297032150574e-06 yz final 3.5840299443354378663e-09 remap Changing box ... triclinic box = (-4.3043435 -2.4844907 -6.7357389) to (4.3043435 2.4844907 6.7357389) with tilt (-3.7636334e-09 -1.2357949e-06 3.5831348e-09) triclinic box = (-4.3043435 -2.4851114 -6.7357389) to (4.3043435 2.4851114 6.7357389) with tilt (-3.7636334e-09 -1.2357949e-06 3.5831348e-09) triclinic box = (-4.3043435 -2.4851114 -6.7374215) to (4.3043435 2.4851114 6.7374215) with tilt (-3.7636334e-09 -1.2357949e-06 3.5831348e-09) triclinic box = (-4.3043435 -2.4851114 -6.7374215) to (4.3043435 2.4851114 6.7374215) with tilt (-3.7645736e-09 -1.2357949e-06 3.5831348e-09) triclinic box = (-4.3043435 -2.4851114 -6.7374215) to (4.3043435 2.4851114 6.7374215) with tilt (-3.7645736e-09 -1.2361036e-06 3.5831348e-09) triclinic box = (-4.3043435 -2.4851114 -6.7374215) to (4.3043435 2.4851114 6.7374215) with tilt (-3.7645736e-09 -1.2361036e-06 3.5840299e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30836903 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020106088 estimated relative force accuracy = 6.0548886e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 367 0.0092003413 -10.323566 -9084.0609 -9081.8254 -5375.5573 -0.00019623552 0.079574389 0.0025809556 -238.06708 -8965.2711 -8963.0648 -5305.2626 -0.0001936694 0.078533816 0.0025472051 Loop time of 7.51e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36132 ave 36132 max 36132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36132 Ave neighs/atom = 602.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3054185042775472425 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3054185042775472425 4.3054185042775472425 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3054185042775472425 4.3054185042775472425 y final -2.4857320196543644109 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3054185042775472425 4.3054185042775472425 y final -2.4857320196543644109 2.4857320196543644109 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3054185042775472425 4.3054185042775472425 y final -2.4857320196543644109 2.4857320196543644109 z final -6.7391042182304037311 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3054185042775472425 4.3054185042775472425 y final -2.4857320196543644109 2.4857320196543644109 z final -6.7391042182304037311 6.7391042182304037311 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3054185042775472425 4.3054185042775472425 y final -2.4857320196543644109 2.4857320196543644109 z final -6.7391042182304037311 6.7391042182304037311 xy final -3.7655138058514799221e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3054185042775472425 4.3054185042775472425 y final -2.4857320196543644109 2.4857320196543644109 z final -6.7391042182304037311 6.7391042182304037311 xy final -3.7655138058514799221e-09 xz final -1.2364123468934508079e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3054185042775472425 4.3054185042775472425 y final -2.4857320196543644109 2.4857320196543644109 z final -6.7391042182304037311 6.7391042182304037311 xy final -3.7655138058514799221e-09 xz final -1.2364123468934508079e-06 yz final 3.5849250567091482319e-09 remap Changing box ... triclinic box = (-4.3054185 -2.4851114 -6.7374215) to (4.3054185 2.4851114 6.7374215) with tilt (-3.7645736e-09 -1.2361036e-06 3.5840299e-09) triclinic box = (-4.3054185 -2.485732 -6.7374215) to (4.3054185 2.485732 6.7374215) with tilt (-3.7645736e-09 -1.2361036e-06 3.5840299e-09) triclinic box = (-4.3054185 -2.485732 -6.7391042) to (4.3054185 2.485732 6.7391042) with tilt (-3.7645736e-09 -1.2361036e-06 3.5840299e-09) triclinic box = (-4.3054185 -2.485732 -6.7391042) to (4.3054185 2.485732 6.7391042) with tilt (-3.7655138e-09 -1.2361036e-06 3.5840299e-09) triclinic box = (-4.3054185 -2.485732 -6.7391042) to (4.3054185 2.485732 6.7391042) with tilt (-3.7655138e-09 -1.2364123e-06 3.5840299e-09) triclinic box = (-4.3054185 -2.485732 -6.7391042) to (4.3054185 2.485732 6.7391042) with tilt (-3.7655138e-09 -1.2364123e-06 3.5849251e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30835792 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020114533 estimated relative force accuracy = 6.0574318e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 367 0.011590187 -10.323524 -11062.372 -11060.142 -7128.9505 0.00063824487 0.078075607 0.0051536272 -238.06612 -10917.713 -10915.511 -7035.7271 0.00062989871 0.077054633 0.0050862346 Loop time of 7.01e-07 on 1 procs for 0 steps with 60 atoms 285.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36060 ave 36060 max 36060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36060 Ave neighs/atom = 601 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3064935151400387525 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3064935151400387525 4.3064935151400387525 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3064935151400387525 4.3064935151400387525 y final -2.4863526768377988141 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3064935151400387525 4.3064935151400387525 y final -2.4863526768377988141 2.4863526768377988141 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3064935151400387525 4.3064935151400387525 y final -2.4863526768377988141 2.4863526768377988141 z final -6.7407868909440695759 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3064935151400387525 4.3064935151400387525 y final -2.4863526768377988141 2.4863526768377988141 z final -6.7407868909440695759 6.7407868909440695759 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3064935151400387525 4.3064935151400387525 y final -2.4863526768377988141 2.4863526768377988141 z final -6.7407868909440695759 6.7407868909440695759 xy final -3.7664540090489460221e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3064935151400387525 4.3064935151400387525 y final -2.4863526768377988141 2.4863526768377988141 z final -6.7407868909440695759 6.7407868909440695759 xy final -3.7664540090489460221e-09 xz final -1.2367210640836863465e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3064935151400387525 4.3064935151400387525 y final -2.4863526768377988141 2.4863526768377988141 z final -6.7407868909440695759 6.7407868909440695759 xy final -3.7664540090489460221e-09 xz final -1.2367210640836863465e-06 yz final 3.5858201690828585975e-09 remap Changing box ... triclinic box = (-4.3064935 -2.485732 -6.7391042) to (4.3064935 2.485732 6.7391042) with tilt (-3.7655138e-09 -1.2364123e-06 3.5849251e-09) triclinic box = (-4.3064935 -2.4863527 -6.7391042) to (4.3064935 2.4863527 6.7391042) with tilt (-3.7655138e-09 -1.2364123e-06 3.5849251e-09) triclinic box = (-4.3064935 -2.4863527 -6.7407869) to (4.3064935 2.4863527 6.7407869) with tilt (-3.7655138e-09 -1.2364123e-06 3.5849251e-09) triclinic box = (-4.3064935 -2.4863527 -6.7407869) to (4.3064935 2.4863527 6.7407869) with tilt (-3.766454e-09 -1.2364123e-06 3.5849251e-09) triclinic box = (-4.3064935 -2.4863527 -6.7407869) to (4.3064935 2.4863527 6.7407869) with tilt (-3.766454e-09 -1.2367211e-06 3.5849251e-09) triclinic box = (-4.3064935 -2.4863527 -6.7407869) to (4.3064935 2.4863527 6.7407869) with tilt (-3.766454e-09 -1.2367211e-06 3.5858202e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30834681 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020122989 estimated relative force accuracy = 6.0599782e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 367 0.013968211 -10.32347 -13026.972 -13024.751 -8874.0483 0.010072476 0.073097179 -0.0047512596 -238.06488 -12856.621 -12854.43 -8758.0047 0.0099407609 0.072141306 -0.0046891286 Loop time of 6.71e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36060 ave 36060 max 36060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36060 Ave neighs/atom = 601 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3075685260025293744 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3075685260025293744 4.3075685260025293744 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3075685260025293744 4.3075685260025293744 y final -2.4869733340212327732 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3075685260025293744 4.3075685260025293744 y final -2.4869733340212327732 2.4869733340212327732 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3075685260025293744 4.3075685260025293744 y final -2.4869733340212327732 2.4869733340212327732 z final -6.7424695636577345326 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3075685260025293744 4.3075685260025293744 y final -2.4869733340212327732 2.4869733340212327732 z final -6.7424695636577345326 6.7424695636577345326 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3075685260025293744 4.3075685260025293744 y final -2.4869733340212327732 2.4869733340212327732 z final -6.7424695636577345326 6.7424695636577345326 xy final -3.7673942122464112949e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3075685260025293744 4.3075685260025293744 y final -2.4869733340212327732 2.4869733340212327732 z final -6.7424695636577345326 6.7424695636577345326 xy final -3.7673942122464112949e-09 xz final -1.2370297812739216735e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3075685260025293744 4.3075685260025293744 y final -2.4869733340212327732 2.4869733340212327732 z final -6.7424695636577345326 6.7424695636577345326 xy final -3.7673942122464112949e-09 xz final -1.2370297812739216735e-06 yz final 3.5867152814565685495e-09 remap Changing box ... triclinic box = (-4.3075685 -2.4863527 -6.7407869) to (4.3075685 2.4863527 6.7407869) with tilt (-3.766454e-09 -1.2367211e-06 3.5858202e-09) triclinic box = (-4.3075685 -2.4869733 -6.7407869) to (4.3075685 2.4869733 6.7407869) with tilt (-3.766454e-09 -1.2367211e-06 3.5858202e-09) triclinic box = (-4.3075685 -2.4869733 -6.7424696) to (4.3075685 2.4869733 6.7424696) with tilt (-3.766454e-09 -1.2367211e-06 3.5858202e-09) triclinic box = (-4.3075685 -2.4869733 -6.7424696) to (4.3075685 2.4869733 6.7424696) with tilt (-3.7673942e-09 -1.2367211e-06 3.5858202e-09) triclinic box = (-4.3075685 -2.4869733 -6.7424696) to (4.3075685 2.4869733 6.7424696) with tilt (-3.7673942e-09 -1.2370298e-06 3.5858202e-09) triclinic box = (-4.3075685 -2.4869733 -6.7424696) to (4.3075685 2.4869733 6.7424696) with tilt (-3.7673942e-09 -1.2370298e-06 3.5867153e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3083357 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020131455 estimated relative force accuracy = 6.062528e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 367 0.016339346 -10.32342 -14984.939 -14982.717 -10609.559 0.0034202512 0.080161208 -0.0019430064 -238.06371 -14788.985 -14786.792 -10470.821 0.0033755254 0.079112962 -0.0019175982 Loop time of 6.41e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36060 ave 36060 max 36060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36060 Ave neighs/atom = 601 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3086435368650208844 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3086435368650208844 4.3086435368650208844 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3086435368650208844 4.3086435368650208844 y final -2.4875939912046671765 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3086435368650208844 4.3086435368650208844 y final -2.4875939912046671765 2.4875939912046671765 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3086435368650208844 4.3086435368650208844 y final -2.4875939912046671765 2.4875939912046671765 z final -6.7441522363714003774 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3086435368650208844 4.3086435368650208844 y final -2.4875939912046671765 2.4875939912046671765 z final -6.7441522363714003774 6.7441522363714003774 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3086435368650208844 4.3086435368650208844 y final -2.4875939912046671765 2.4875939912046671765 z final -6.7441522363714003774 6.7441522363714003774 xy final -3.7683344154438773949e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3086435368650208844 4.3086435368650208844 y final -2.4875939912046671765 2.4875939912046671765 z final -6.7441522363714003774 6.7441522363714003774 xy final -3.7683344154438773949e-09 xz final -1.2373384984641574239e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3086435368650208844 4.3086435368650208844 y final -2.4875939912046671765 2.4875939912046671765 z final -6.7441522363714003774 6.7441522363714003774 xy final -3.7683344154438773949e-09 xz final -1.2373384984641574239e-06 yz final 3.5876103938302789151e-09 remap Changing box ... triclinic box = (-4.3086435 -2.4869733 -6.7424696) to (4.3086435 2.4869733 6.7424696) with tilt (-3.7673942e-09 -1.2370298e-06 3.5867153e-09) triclinic box = (-4.3086435 -2.487594 -6.7424696) to (4.3086435 2.487594 6.7424696) with tilt (-3.7673942e-09 -1.2370298e-06 3.5867153e-09) triclinic box = (-4.3086435 -2.487594 -6.7441522) to (4.3086435 2.487594 6.7441522) with tilt (-3.7673942e-09 -1.2370298e-06 3.5867153e-09) triclinic box = (-4.3086435 -2.487594 -6.7441522) to (4.3086435 2.487594 6.7441522) with tilt (-3.7683344e-09 -1.2370298e-06 3.5867153e-09) triclinic box = (-4.3086435 -2.487594 -6.7441522) to (4.3086435 2.487594 6.7441522) with tilt (-3.7683344e-09 -1.2373385e-06 3.5867153e-09) triclinic box = (-4.3086435 -2.487594 -6.7441522) to (4.3086435 2.487594 6.7441522) with tilt (-3.7683344e-09 -1.2373385e-06 3.5876104e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3083246 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020139933 estimated relative force accuracy = 6.065081e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 367 0.018698481 -10.323354 -16932.467 -16930.239 -12336.693 0.00017603563 0.074622431 0.0035660937 -238.0622 -16711.045 -16708.847 -12175.369 0.00017373366 0.073646613 0.0035194608 Loop time of 7.42e-07 on 1 procs for 0 steps with 60 atoms 269.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.42e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36060 ave 36060 max 36060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36060 Ave neighs/atom = 601 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3097185477275123944 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3097185477275123944 4.3097185477275123944 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3097185477275123944 4.3097185477275123944 y final -2.4882146483881015797 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3097185477275123944 4.3097185477275123944 y final -2.4882146483881015797 2.4882146483881015797 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3097185477275123944 4.3097185477275123944 y final -2.4882146483881015797 2.4882146483881015797 z final -6.7458349090850662222 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3097185477275123944 4.3097185477275123944 y final -2.4882146483881015797 2.4882146483881015797 z final -6.7458349090850662222 6.7458349090850662222 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3097185477275123944 4.3097185477275123944 y final -2.4882146483881015797 2.4882146483881015797 z final -6.7458349090850662222 6.7458349090850662222 xy final -3.7692746186413443221e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3097185477275123944 4.3097185477275123944 y final -2.4882146483881015797 2.4882146483881015797 z final -6.7458349090850662222 6.7458349090850662222 xy final -3.7692746186413443221e-09 xz final -1.2376472156543931744e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3097185477275123944 4.3097185477275123944 y final -2.4882146483881015797 2.4882146483881015797 z final -6.7458349090850662222 6.7458349090850662222 xy final -3.7692746186413443221e-09 xz final -1.2376472156543931744e-06 yz final 3.5885055062039892807e-09 remap Changing box ... triclinic box = (-4.3097185 -2.487594 -6.7441522) to (4.3097185 2.487594 6.7441522) with tilt (-3.7683344e-09 -1.2373385e-06 3.5876104e-09) triclinic box = (-4.3097185 -2.4882146 -6.7441522) to (4.3097185 2.4882146 6.7441522) with tilt (-3.7683344e-09 -1.2373385e-06 3.5876104e-09) triclinic box = (-4.3097185 -2.4882146 -6.7458349) to (4.3097185 2.4882146 6.7458349) with tilt (-3.7683344e-09 -1.2373385e-06 3.5876104e-09) triclinic box = (-4.3097185 -2.4882146 -6.7458349) to (4.3097185 2.4882146 6.7458349) with tilt (-3.7692746e-09 -1.2373385e-06 3.5876104e-09) triclinic box = (-4.3097185 -2.4882146 -6.7458349) to (4.3097185 2.4882146 6.7458349) with tilt (-3.7692746e-09 -1.2376472e-06 3.5876104e-09) triclinic box = (-4.3097185 -2.4882146 -6.7458349) to (4.3097185 2.4882146 6.7458349) with tilt (-3.7692746e-09 -1.2376472e-06 3.5885055e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30646099 grid = 15 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023164357 estimated relative force accuracy = 6.9758773e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16632 4320 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.77 | 7.77 | 7.77 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 367 0.021047748 -10.323276 -18868.598 -18866.398 -14054.28 4.4586087e-05 0.076502396 0.0046783279 -238.0604 -18621.859 -18619.688 -13870.495 4.4003046e-05 0.075501995 0.0046171506 Loop time of 7.62e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35988 ave 35988 max 35988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35988 Ave neighs/atom = 599.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3107935585900030162 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3107935585900030162 4.3107935585900030162 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3107935585900030162 4.3107935585900030162 y final -2.4888353055715355389 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3107935585900030162 4.3107935585900030162 y final -2.4888353055715355389 2.4888353055715355389 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3107935585900030162 4.3107935585900030162 y final -2.4888353055715355389 2.4888353055715355389 z final -6.7475175817987311788 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3107935585900030162 4.3107935585900030162 y final -2.4888353055715355389 2.4888353055715355389 z final -6.7475175817987311788 6.7475175817987311788 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3107935585900030162 4.3107935585900030162 y final -2.4888353055715355389 2.4888353055715355389 z final -6.7475175817987311788 6.7475175817987311788 xy final -3.770214821838809595e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3107935585900030162 4.3107935585900030162 y final -2.4888353055715355389 2.4888353055715355389 z final -6.7475175817987311788 6.7475175817987311788 xy final -3.770214821838809595e-09 xz final -1.2379559328446285013e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3107935585900030162 4.3107935585900030162 y final -2.4888353055715355389 2.4888353055715355389 z final -6.7475175817987311788 6.7475175817987311788 xy final -3.770214821838809595e-09 xz final -1.2379559328446285013e-06 yz final 3.5894006185776988192e-09 remap Changing box ... triclinic box = (-4.3107936 -2.4882146 -6.7458349) to (4.3107936 2.4882146 6.7458349) with tilt (-3.7692746e-09 -1.2376472e-06 3.5885055e-09) triclinic box = (-4.3107936 -2.4888353 -6.7458349) to (4.3107936 2.4888353 6.7458349) with tilt (-3.7692746e-09 -1.2376472e-06 3.5885055e-09) triclinic box = (-4.3107936 -2.4888353 -6.7475176) to (4.3107936 2.4888353 6.7475176) with tilt (-3.7692746e-09 -1.2376472e-06 3.5885055e-09) triclinic box = (-4.3107936 -2.4888353 -6.7475176) to (4.3107936 2.4888353 6.7475176) with tilt (-3.7702148e-09 -1.2376472e-06 3.5885055e-09) triclinic box = (-4.3107936 -2.4888353 -6.7475176) to (4.3107936 2.4888353 6.7475176) with tilt (-3.7702148e-09 -1.2379559e-06 3.5885055e-09) triclinic box = (-4.3107936 -2.4888353 -6.7475176) to (4.3107936 2.4888353 6.7475176) with tilt (-3.7702148e-09 -1.2379559e-06 3.5894006e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30830238 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020156921 estimated relative force accuracy = 6.070197e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 367 0.023387888 -10.323187 -20795.838 -20793.634 -15758.423 0.0045447393 0.073992382 -0.0042026021 -238.05835 -20523.896 -20521.721 -15552.354 0.0044853089 0.073024804 -0.0041476457 Loop time of 6.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35988 ave 35988 max 35988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35988 Ave neighs/atom = 599.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3118685694524945262 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3118685694524945262 4.3118685694524945262 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3118685694524945262 4.3118685694524945262 y final -2.4894559627549703862 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3118685694524945262 4.3118685694524945262 y final -2.4894559627549703862 2.4894559627549703862 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3118685694524945262 4.3118685694524945262 y final -2.4894559627549703862 2.4894559627549703862 z final -6.7492002545123970236 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3118685694524945262 4.3118685694524945262 y final -2.4894559627549703862 2.4894559627549703862 z final -6.7492002545123970236 6.7492002545123970236 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3118685694524945262 4.3118685694524945262 y final -2.4894559627549703862 2.4894559627549703862 z final -6.7492002545123970236 6.7492002545123970236 xy final -3.771155025036275695e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3118685694524945262 4.3118685694524945262 y final -2.4894559627549703862 2.4894559627549703862 z final -6.7492002545123970236 6.7492002545123970236 xy final -3.771155025036275695e-09 xz final -1.2382646500348642517e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3118685694524945262 4.3118685694524945262 y final -2.4894559627549703862 2.4894559627549703862 z final -6.7492002545123970236 6.7492002545123970236 xy final -3.771155025036275695e-09 xz final -1.2382646500348642517e-06 yz final 3.5902957309514095984e-09 remap Changing box ... triclinic box = (-4.3118686 -2.4888353 -6.7475176) to (4.3118686 2.4888353 6.7475176) with tilt (-3.7702148e-09 -1.2379559e-06 3.5894006e-09) triclinic box = (-4.3118686 -2.489456 -6.7475176) to (4.3118686 2.489456 6.7475176) with tilt (-3.7702148e-09 -1.2379559e-06 3.5894006e-09) triclinic box = (-4.3118686 -2.489456 -6.7492003) to (4.3118686 2.489456 6.7492003) with tilt (-3.7702148e-09 -1.2379559e-06 3.5894006e-09) triclinic box = (-4.3118686 -2.489456 -6.7492003) to (4.3118686 2.489456 6.7492003) with tilt (-3.771155e-09 -1.2379559e-06 3.5894006e-09) triclinic box = (-4.3118686 -2.489456 -6.7492003) to (4.3118686 2.489456 6.7492003) with tilt (-3.771155e-09 -1.2382647e-06 3.5894006e-09) triclinic box = (-4.3118686 -2.489456 -6.7492003) to (4.3118686 2.489456 6.7492003) with tilt (-3.771155e-09 -1.2382647e-06 3.5902957e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30829127 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020165432 estimated relative force accuracy = 6.0727599e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 367 0.025716852 -10.323103 -22713.597 -22711.416 -17459 -0.0052395619 0.07062492 -0.0039466053 -238.05642 -22416.578 -22414.425 -17230.694 -0.0051710455 0.069701376 -0.0038949966 Loop time of 7.22e-07 on 1 procs for 0 steps with 60 atoms 138.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.22e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35988 ave 35988 max 35988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35988 Ave neighs/atom = 599.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.312943580314985148 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.312943580314985148 4.312943580314985148 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.312943580314985148 4.312943580314985148 y final -2.4900766199384043453 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.312943580314985148 4.312943580314985148 y final -2.4900766199384043453 2.4900766199384043453 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.312943580314985148 4.312943580314985148 y final -2.4900766199384043453 2.4900766199384043453 z final -6.7508829272260619803 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.312943580314985148 4.312943580314985148 y final -2.4900766199384043453 2.4900766199384043453 z final -6.7508829272260619803 6.7508829272260619803 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.312943580314985148 4.312943580314985148 y final -2.4900766199384043453 2.4900766199384043453 z final -6.7508829272260619803 6.7508829272260619803 xy final -3.772095228233741795e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.312943580314985148 4.312943580314985148 y final -2.4900766199384043453 2.4900766199384043453 z final -6.7508829272260619803 6.7508829272260619803 xy final -3.772095228233741795e-09 xz final -1.2385733672250995787e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.312943580314985148 4.312943580314985148 y final -2.4900766199384043453 2.4900766199384043453 z final -6.7508829272260619803 6.7508829272260619803 xy final -3.772095228233741795e-09 xz final -1.2385733672250995787e-06 yz final 3.5911908433251191368e-09 remap Changing box ... triclinic box = (-4.3129436 -2.489456 -6.7492003) to (4.3129436 2.489456 6.7492003) with tilt (-3.771155e-09 -1.2382647e-06 3.5902957e-09) triclinic box = (-4.3129436 -2.4900766 -6.7492003) to (4.3129436 2.4900766 6.7492003) with tilt (-3.771155e-09 -1.2382647e-06 3.5902957e-09) triclinic box = (-4.3129436 -2.4900766 -6.7508829) to (4.3129436 2.4900766 6.7508829) with tilt (-3.771155e-09 -1.2382647e-06 3.5902957e-09) triclinic box = (-4.3129436 -2.4900766 -6.7508829) to (4.3129436 2.4900766 6.7508829) with tilt (-3.7720952e-09 -1.2382647e-06 3.5902957e-09) triclinic box = (-4.3129436 -2.4900766 -6.7508829) to (4.3129436 2.4900766 6.7508829) with tilt (-3.7720952e-09 -1.2385734e-06 3.5902957e-09) triclinic box = (-4.3129436 -2.4900766 -6.7508829) to (4.3129436 2.4900766 6.7508829) with tilt (-3.7720952e-09 -1.2385734e-06 3.5911908e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30828016 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020173953 estimated relative force accuracy = 6.075326e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 367 0.028038068 -10.323001 -24620.438 -24618.235 -19150.605 -0.001133099 0.072711707 -0.0023746229 -238.05405 -24298.483 -24296.309 -18900.178 -0.0011182818 0.071760876 -0.0023435706 Loop time of 8.21e-07 on 1 procs for 0 steps with 60 atoms 243.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.21e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35988 ave 35988 max 35988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35988 Ave neighs/atom = 599.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3140185911774766581 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3140185911774766581 4.3140185911774766581 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3140185911774766581 4.3140185911774766581 y final -2.4906972771218387486 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3140185911774766581 4.3140185911774766581 y final -2.4906972771218387486 2.4906972771218387486 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3140185911774766581 4.3140185911774766581 y final -2.4906972771218387486 2.4906972771218387486 z final -6.7525655999397278251 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3140185911774766581 4.3140185911774766581 y final -2.4906972771218387486 2.4906972771218387486 z final -6.7525655999397278251 6.7525655999397278251 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3140185911774766581 4.3140185911774766581 y final -2.4906972771218387486 2.4906972771218387486 z final -6.7525655999397278251 6.7525655999397278251 xy final -3.773035431431207895e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3140185911774766581 4.3140185911774766581 y final -2.4906972771218387486 2.4906972771218387486 z final -6.7525655999397278251 6.7525655999397278251 xy final -3.773035431431207895e-09 xz final -1.2388820844153353291e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3140185911774766581 4.3140185911774766581 y final -2.4906972771218387486 2.4906972771218387486 z final -6.7525655999397278251 6.7525655999397278251 xy final -3.773035431431207895e-09 xz final -1.2388820844153353291e-06 yz final 3.5920859556988295024e-09 remap Changing box ... triclinic box = (-4.3140186 -2.4900766 -6.7508829) to (4.3140186 2.4900766 6.7508829) with tilt (-3.7720952e-09 -1.2385734e-06 3.5911908e-09) triclinic box = (-4.3140186 -2.4906973 -6.7508829) to (4.3140186 2.4906973 6.7508829) with tilt (-3.7720952e-09 -1.2385734e-06 3.5911908e-09) triclinic box = (-4.3140186 -2.4906973 -6.7525656) to (4.3140186 2.4906973 6.7525656) with tilt (-3.7720952e-09 -1.2385734e-06 3.5911908e-09) triclinic box = (-4.3140186 -2.4906973 -6.7525656) to (4.3140186 2.4906973 6.7525656) with tilt (-3.7730354e-09 -1.2385734e-06 3.5911908e-09) triclinic box = (-4.3140186 -2.4906973 -6.7525656) to (4.3140186 2.4906973 6.7525656) with tilt (-3.7730354e-09 -1.2388821e-06 3.5911908e-09) triclinic box = (-4.3140186 -2.4906973 -6.7525656) to (4.3140186 2.4906973 6.7525656) with tilt (-3.7730354e-09 -1.2388821e-06 3.592086e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30826906 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020182485 estimated relative force accuracy = 6.0778955e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 367 0.030348668 -10.322888 -26517.179 -26515.001 -20831.867 -0.0022792923 0.070381362 0.0041491344 -238.05146 -26170.421 -26168.271 -20559.454 -0.0022494866 0.069461004 0.0040948773 Loop time of 6.81e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35916 ave 35916 max 35916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35916 Ave neighs/atom = 598.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3150936020399690562 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3150936020399690562 4.3150936020399690562 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3150936020399690562 4.3150936020399690562 y final -2.4913179343052731518 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3150936020399690562 4.3150936020399690562 y final -2.4913179343052731518 2.4913179343052731518 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3150936020399690562 4.3150936020399690562 y final -2.4913179343052731518 2.4913179343052731518 z final -6.7542482726533936699 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3150936020399690562 4.3150936020399690562 y final -2.4913179343052731518 2.4913179343052731518 z final -6.7542482726533936699 6.7542482726533936699 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3150936020399690562 4.3150936020399690562 y final -2.4913179343052731518 2.4913179343052731518 z final -6.7542482726533936699 6.7542482726533936699 xy final -3.773975634628673995e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3150936020399690562 4.3150936020399690562 y final -2.4913179343052731518 2.4913179343052731518 z final -6.7542482726533936699 6.7542482726533936699 xy final -3.773975634628673995e-09 xz final -1.2391908016055708678e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3150936020399690562 4.3150936020399690562 y final -2.4913179343052731518 2.4913179343052731518 z final -6.7542482726533936699 6.7542482726533936699 xy final -3.773975634628673995e-09 xz final -1.2391908016055708678e-06 yz final 3.5929810680725398681e-09 remap Changing box ... triclinic box = (-4.3150936 -2.4906973 -6.7525656) to (4.3150936 2.4906973 6.7525656) with tilt (-3.7730354e-09 -1.2388821e-06 3.592086e-09) triclinic box = (-4.3150936 -2.4913179 -6.7525656) to (4.3150936 2.4913179 6.7525656) with tilt (-3.7730354e-09 -1.2388821e-06 3.592086e-09) triclinic box = (-4.3150936 -2.4913179 -6.7542483) to (4.3150936 2.4913179 6.7542483) with tilt (-3.7730354e-09 -1.2388821e-06 3.592086e-09) triclinic box = (-4.3150936 -2.4913179 -6.7542483) to (4.3150936 2.4913179 6.7542483) with tilt (-3.7739756e-09 -1.2388821e-06 3.592086e-09) triclinic box = (-4.3150936 -2.4913179 -6.7542483) to (4.3150936 2.4913179 6.7542483) with tilt (-3.7739756e-09 -1.2391908e-06 3.592086e-09) triclinic box = (-4.3150936 -2.4913179 -6.7542483) to (4.3150936 2.4913179 6.7542483) with tilt (-3.7739756e-09 -1.2391908e-06 3.5929811e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30825795 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020191028 estimated relative force accuracy = 6.0804682e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 367 0.032650009 -10.322778 -28405.35 -28403.175 -22506.438 0.0010759267 0.065119455 0.0021711543 -238.04892 -28033.901 -28031.755 -22212.127 0.0010618571 0.064267905 0.0021427627 Loop time of 7.32e-07 on 1 procs for 0 steps with 60 atoms 273.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.32e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35916 ave 35916 max 35916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35916 Ave neighs/atom = 598.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3161686129024596781 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3161686129024596781 4.3161686129024596781 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3161686129024596781 4.3161686129024596781 y final -2.491938591488707111 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3161686129024596781 4.3161686129024596781 y final -2.491938591488707111 2.491938591488707111 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3161686129024596781 4.3161686129024596781 y final -2.491938591488707111 2.491938591488707111 z final -6.7559309453670586265 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3161686129024596781 4.3161686129024596781 y final -2.491938591488707111 2.491938591488707111 z final -6.7559309453670586265 6.7559309453670586265 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3161686129024596781 4.3161686129024596781 y final -2.491938591488707111 2.491938591488707111 z final -6.7559309453670586265 6.7559309453670586265 xy final -3.774915837826140095e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3161686129024596781 4.3161686129024596781 y final -2.491938591488707111 2.491938591488707111 z final -6.7559309453670586265 6.7559309453670586265 xy final -3.774915837826140095e-09 xz final -1.2394995187958064065e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3161686129024596781 4.3161686129024596781 y final -2.491938591488707111 2.491938591488707111 z final -6.7559309453670586265 6.7559309453670586265 xy final -3.774915837826140095e-09 xz final -1.2394995187958064065e-06 yz final 3.5938761804462494065e-09 remap Changing box ... triclinic box = (-4.3161686 -2.4913179 -6.7542483) to (4.3161686 2.4913179 6.7542483) with tilt (-3.7739756e-09 -1.2391908e-06 3.5929811e-09) triclinic box = (-4.3161686 -2.4919386 -6.7542483) to (4.3161686 2.4919386 6.7542483) with tilt (-3.7739756e-09 -1.2391908e-06 3.5929811e-09) triclinic box = (-4.3161686 -2.4919386 -6.7559309) to (4.3161686 2.4919386 6.7559309) with tilt (-3.7739756e-09 -1.2391908e-06 3.5929811e-09) triclinic box = (-4.3161686 -2.4919386 -6.7559309) to (4.3161686 2.4919386 6.7559309) with tilt (-3.7749158e-09 -1.2391908e-06 3.5929811e-09) triclinic box = (-4.3161686 -2.4919386 -6.7559309) to (4.3161686 2.4919386 6.7559309) with tilt (-3.7749158e-09 -1.2394995e-06 3.5929811e-09) triclinic box = (-4.3161686 -2.4919386 -6.7559309) to (4.3161686 2.4919386 6.7559309) with tilt (-3.7749158e-09 -1.2394995e-06 3.5938762e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30824684 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020199582 estimated relative force accuracy = 6.0830442e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 367 0.034942493 -10.322661 -30283.476 -30281.3 -24172.264 -0.00036131909 0.05820654 -0.0046830874 -238.04622 -29887.467 -29885.319 -23856.169 -0.00035659422 0.057445388 -0.0046218479 Loop time of 9.62e-07 on 1 procs for 0 steps with 60 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.62e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35916 ave 35916 max 35916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35916 Ave neighs/atom = 598.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3172436237649511881 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3172436237649511881 4.3172436237649511881 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3172436237649511881 4.3172436237649511881 y final -2.4925592486721415142 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3172436237649511881 4.3172436237649511881 y final -2.4925592486721415142 2.4925592486721415142 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3172436237649511881 4.3172436237649511881 y final -2.4925592486721415142 2.4925592486721415142 z final -6.7576136180807244713 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3172436237649511881 4.3172436237649511881 y final -2.4925592486721415142 2.4925592486721415142 z final -6.7576136180807244713 6.7576136180807244713 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3172436237649511881 4.3172436237649511881 y final -2.4925592486721415142 2.4925592486721415142 z final -6.7576136180807244713 6.7576136180807244713 xy final -3.7758560410236061951e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3172436237649511881 4.3172436237649511881 y final -2.4925592486721415142 2.4925592486721415142 z final -6.7576136180807244713 6.7576136180807244713 xy final -3.7758560410236061951e-09 xz final -1.2398082359860419452e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3172436237649511881 4.3172436237649511881 y final -2.4925592486721415142 2.4925592486721415142 z final -6.7576136180807244713 6.7576136180807244713 xy final -3.7758560410236061951e-09 xz final -1.2398082359860419452e-06 yz final 3.5947712928199601857e-09 remap Changing box ... triclinic box = (-4.3172436 -2.4919386 -6.7559309) to (4.3172436 2.4919386 6.7559309) with tilt (-3.7749158e-09 -1.2394995e-06 3.5938762e-09) triclinic box = (-4.3172436 -2.4925592 -6.7559309) to (4.3172436 2.4925592 6.7559309) with tilt (-3.7749158e-09 -1.2394995e-06 3.5938762e-09) triclinic box = (-4.3172436 -2.4925592 -6.7576136) to (4.3172436 2.4925592 6.7576136) with tilt (-3.7749158e-09 -1.2394995e-06 3.5938762e-09) triclinic box = (-4.3172436 -2.4925592 -6.7576136) to (4.3172436 2.4925592 6.7576136) with tilt (-3.775856e-09 -1.2394995e-06 3.5938762e-09) triclinic box = (-4.3172436 -2.4925592 -6.7576136) to (4.3172436 2.4925592 6.7576136) with tilt (-3.775856e-09 -1.2398082e-06 3.5938762e-09) triclinic box = (-4.3172436 -2.4925592 -6.7576136) to (4.3172436 2.4925592 6.7576136) with tilt (-3.775856e-09 -1.2398082e-06 3.5947713e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30823574 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020208147 estimated relative force accuracy = 6.0856234e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 367 0.037226816 -10.322523 -32150.595 -32148.433 -25828.083 -0.0041998638 0.058639089 -0.00065122439 -238.04304 -31730.17 -31728.036 -25490.336 -0.0041449433 0.057872281 -0.00064270851 Loop time of 7.51e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35916 ave 35916 max 35916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35916 Ave neighs/atom = 598.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3183186346274426981 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3183186346274426981 4.3183186346274426981 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3183186346274426981 4.3183186346274426981 y final -2.4931799058555759174 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3183186346274426981 4.3183186346274426981 y final -2.4931799058555759174 2.4931799058555759174 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3183186346274426981 4.3183186346274426981 y final -2.4931799058555759174 2.4931799058555759174 z final -6.7592962907943903161 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3183186346274426981 4.3183186346274426981 y final -2.4931799058555759174 2.4931799058555759174 z final -6.7592962907943903161 6.7592962907943903161 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3183186346274426981 4.3183186346274426981 y final -2.4931799058555759174 2.4931799058555759174 z final -6.7592962907943903161 6.7592962907943903161 xy final -3.7767962442210722951e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3183186346274426981 4.3183186346274426981 y final -2.4931799058555759174 2.4931799058555759174 z final -6.7592962907943903161 6.7592962907943903161 xy final -3.7767962442210722951e-09 xz final -1.2401169531762776956e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3183186346274426981 4.3183186346274426981 y final -2.4931799058555759174 2.4931799058555759174 z final -6.7592962907943903161 6.7592962907943903161 xy final -3.7767962442210722951e-09 xz final -1.2401169531762776956e-06 yz final 3.5956664051936705513e-09 remap Changing box ... triclinic box = (-4.3183186 -2.4925592 -6.7576136) to (4.3183186 2.4925592 6.7576136) with tilt (-3.775856e-09 -1.2398082e-06 3.5947713e-09) triclinic box = (-4.3183186 -2.4931799 -6.7576136) to (4.3183186 2.4931799 6.7576136) with tilt (-3.775856e-09 -1.2398082e-06 3.5947713e-09) triclinic box = (-4.3183186 -2.4931799 -6.7592963) to (4.3183186 2.4931799 6.7592963) with tilt (-3.775856e-09 -1.2398082e-06 3.5947713e-09) triclinic box = (-4.3183186 -2.4931799 -6.7592963) to (4.3183186 2.4931799 6.7592963) with tilt (-3.7767962e-09 -1.2398082e-06 3.5947713e-09) triclinic box = (-4.3183186 -2.4931799 -6.7592963) to (4.3183186 2.4931799 6.7592963) with tilt (-3.7767962e-09 -1.240117e-06 3.5947713e-09) triclinic box = (-4.3183186 -2.4931799 -6.7592963) to (4.3183186 2.4931799 6.7592963) with tilt (-3.7767962e-09 -1.240117e-06 3.5956664e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30822463 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020216723 estimated relative force accuracy = 6.088206e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 367 0.039496455 -10.322379 -34008.727 -34006.558 -27475.187 -0.0080929138 0.059724095 0.0061350785 -238.03972 -33564.004 -33561.863 -27115.901 -0.0079870849 0.058943099 0.0060548517 Loop time of 6.82e-07 on 1 procs for 0 steps with 60 atoms 146.6% 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 | | 6.82e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4949 ave 4949 max 4949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35916 ave 35916 max 35916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35916 Ave neighs/atom = 598.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3193936454899333199 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3193936454899333199 4.3193936454899333199 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3193936454899333199 4.3193936454899333199 y final -2.4938005630390098766 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3193936454899333199 4.3193936454899333199 y final -2.4938005630390098766 2.4938005630390098766 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3193936454899333199 4.3193936454899333199 y final -2.4938005630390098766 2.4938005630390098766 z final -6.7609789635080552728 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3193936454899333199 4.3193936454899333199 y final -2.4938005630390098766 2.4938005630390098766 z final -6.7609789635080552728 6.7609789635080552728 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3193936454899333199 4.3193936454899333199 y final -2.4938005630390098766 2.4938005630390098766 z final -6.7609789635080552728 6.7609789635080552728 xy final -3.7777364474185375679e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3193936454899333199 4.3193936454899333199 y final -2.4938005630390098766 2.4938005630390098766 z final -6.7609789635080552728 6.7609789635080552728 xy final -3.7777364474185375679e-09 xz final -1.2404256703665130225e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3193936454899333199 4.3193936454899333199 y final -2.4938005630390098766 2.4938005630390098766 z final -6.7609789635080552728 6.7609789635080552728 xy final -3.7777364474185375679e-09 xz final -1.2404256703665130225e-06 yz final 3.5965615175673800897e-09 remap Changing box ... triclinic box = (-4.3193936 -2.4931799 -6.7592963) to (4.3193936 2.4931799 6.7592963) with tilt (-3.7767962e-09 -1.240117e-06 3.5956664e-09) triclinic box = (-4.3193936 -2.4938006 -6.7592963) to (4.3193936 2.4938006 6.7592963) with tilt (-3.7767962e-09 -1.240117e-06 3.5956664e-09) triclinic box = (-4.3193936 -2.4938006 -6.760979) to (4.3193936 2.4938006 6.760979) with tilt (-3.7767962e-09 -1.240117e-06 3.5956664e-09) triclinic box = (-4.3193936 -2.4938006 -6.760979) to (4.3193936 2.4938006 6.760979) with tilt (-3.7777364e-09 -1.240117e-06 3.5956664e-09) triclinic box = (-4.3193936 -2.4938006 -6.760979) to (4.3193936 2.4938006 6.760979) with tilt (-3.7777364e-09 -1.2404257e-06 3.5956664e-09) triclinic box = (-4.3193936 -2.4938006 -6.760979) to (4.3193936 2.4938006 6.760979) with tilt (-3.7777364e-09 -1.2404257e-06 3.5965615e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30821353 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020225309 estimated relative force accuracy = 6.0907918e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 367 0.041762415 -10.322239 -35858.184 -35856.042 -29114.621 0.0017544149 0.056801389 0.0028579105 -238.03648 -35389.276 -35387.162 -28733.897 0.0017314729 0.056058612 0.0028205384 Loop time of 7.51e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4949 ave 4949 max 4949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35916 ave 35916 max 35916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35916 Ave neighs/atom = 598.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3204686563524248299 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3204686563524248299 4.3204686563524248299 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3204686563524248299 4.3204686563524248299 y final -2.4944212202224447239 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3204686563524248299 4.3204686563524248299 y final -2.4944212202224447239 2.4944212202224447239 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3204686563524248299 4.3204686563524248299 y final -2.4944212202224447239 2.4944212202224447239 z final -6.7626616362217211176 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3204686563524248299 4.3204686563524248299 y final -2.4944212202224447239 2.4944212202224447239 z final -6.7626616362217211176 6.7626616362217211176 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3204686563524248299 4.3204686563524248299 y final -2.4944212202224447239 2.4944212202224447239 z final -6.7626616362217211176 6.7626616362217211176 xy final -3.7786766506160044951e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3204686563524248299 4.3204686563524248299 y final -2.4944212202224447239 2.4944212202224447239 z final -6.7626616362217211176 6.7626616362217211176 xy final -3.7786766506160044951e-09 xz final -1.240734387556748773e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3204686563524248299 4.3204686563524248299 y final -2.4944212202224447239 2.4944212202224447239 z final -6.7626616362217211176 6.7626616362217211176 xy final -3.7786766506160044951e-09 xz final -1.240734387556748773e-06 yz final 3.5974566299410904554e-09 remap Changing box ... triclinic box = (-4.3204687 -2.4938006 -6.760979) to (4.3204687 2.4938006 6.760979) with tilt (-3.7777364e-09 -1.2404257e-06 3.5965615e-09) triclinic box = (-4.3204687 -2.4944212 -6.760979) to (4.3204687 2.4944212 6.760979) with tilt (-3.7777364e-09 -1.2404257e-06 3.5965615e-09) triclinic box = (-4.3204687 -2.4944212 -6.7626616) to (4.3204687 2.4944212 6.7626616) with tilt (-3.7777364e-09 -1.2404257e-06 3.5965615e-09) triclinic box = (-4.3204687 -2.4944212 -6.7626616) to (4.3204687 2.4944212 6.7626616) with tilt (-3.7786767e-09 -1.2404257e-06 3.5965615e-09) triclinic box = (-4.3204687 -2.4944212 -6.7626616) to (4.3204687 2.4944212 6.7626616) with tilt (-3.7786767e-09 -1.2407344e-06 3.5965615e-09) triclinic box = (-4.3204687 -2.4944212 -6.7626616) to (4.3204687 2.4944212 6.7626616) with tilt (-3.7786767e-09 -1.2407344e-06 3.5974566e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30820242 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020233906 estimated relative force accuracy = 6.0933808e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 367 0.044016658 -10.322082 -37696.3 -37694.156 -30745.874 -0.0031841832 0.064111281 0.0027705718 -238.03287 -37203.355 -37201.239 -30343.818 -0.0031425445 0.063272915 0.0027343418 Loop time of 7.72e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4949 ave 4949 max 4949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35916 ave 35916 max 35916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35916 Ave neighs/atom = 598.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3215436672149154518 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3215436672149154518 4.3215436672149154518 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3215436672149154518 4.3215436672149154518 y final -2.495041877405878683 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3215436672149154518 4.3215436672149154518 y final -2.495041877405878683 2.495041877405878683 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3215436672149154518 4.3215436672149154518 y final -2.495041877405878683 2.495041877405878683 z final -6.7643443089353860742 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3215436672149154518 4.3215436672149154518 y final -2.495041877405878683 2.495041877405878683 z final -6.7643443089353860742 6.7643443089353860742 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3215436672149154518 4.3215436672149154518 y final -2.495041877405878683 2.495041877405878683 z final -6.7643443089353860742 6.7643443089353860742 xy final -3.7796168538134697679e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3215436672149154518 4.3215436672149154518 y final -2.495041877405878683 2.495041877405878683 z final -6.7643443089353860742 6.7643443089353860742 xy final -3.7796168538134697679e-09 xz final -1.2410431047469840999e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3215436672149154518 4.3215436672149154518 y final -2.495041877405878683 2.495041877405878683 z final -6.7643443089353860742 6.7643443089353860742 xy final -3.7796168538134697679e-09 xz final -1.2410431047469840999e-06 yz final 3.5983517423148004074e-09 remap Changing box ... triclinic box = (-4.3215437 -2.4944212 -6.7626616) to (4.3215437 2.4944212 6.7626616) with tilt (-3.7786767e-09 -1.2407344e-06 3.5974566e-09) triclinic box = (-4.3215437 -2.4950419 -6.7626616) to (4.3215437 2.4950419 6.7626616) with tilt (-3.7786767e-09 -1.2407344e-06 3.5974566e-09) triclinic box = (-4.3215437 -2.4950419 -6.7643443) to (4.3215437 2.4950419 6.7643443) with tilt (-3.7786767e-09 -1.2407344e-06 3.5974566e-09) triclinic box = (-4.3215437 -2.4950419 -6.7643443) to (4.3215437 2.4950419 6.7643443) with tilt (-3.7796169e-09 -1.2407344e-06 3.5974566e-09) triclinic box = (-4.3215437 -2.4950419 -6.7643443) to (4.3215437 2.4950419 6.7643443) with tilt (-3.7796169e-09 -1.2410431e-06 3.5974566e-09) triclinic box = (-4.3215437 -2.4950419 -6.7643443) to (4.3215437 2.4950419 6.7643443) with tilt (-3.7796169e-09 -1.2410431e-06 3.5983517e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30819131 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020242515 estimated relative force accuracy = 6.0959732e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 367 0.046260164 -10.321914 -39525.564 -39523.414 -32367.366 0.00078936817 0.055692687 -0.00091745135 -238.02899 -39008.698 -39006.577 -31944.107 0.00077904581 0.054964408 -0.00090545408 Loop time of 7.01e-07 on 1 procs for 0 steps with 60 atoms 285.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35916 ave 35916 max 35916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35916 Ave neighs/atom = 598.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(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 136.74264875079725812 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 -4.3000434499650905806 $(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 -4.3000434499650905806 4.3000434499650905806 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 -4.3000434499650905806 4.3000434499650905806 y final -2.4826287337371928388 $(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 -4.3000434499650905806 4.3000434499650905806 y final -2.4826287337371928388 2.4826287337371928388 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 -4.3000434499650905806 4.3000434499650905806 y final -2.4826287337371928388 2.4826287337371928388 z final -6.7306908546620762834 $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -4.3000434499650905806 4.3000434499650905806 y final -2.4826287337371928388 2.4826287337371928388 z final -6.7306908546620762834 6.7306908546620762834 xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -4.3000434499650905806 4.3000434499650905806 y final -2.4826287337371928388 2.4826287337371928388 z final -6.7306908546620762834 6.7306908546620762834 xy final -3.760812789864149422e-09 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -4.3000434499650905806 4.3000434499650905806 y final -2.4826287337371928388 2.4826287337371928388 z final -6.7306908546620762834 6.7306908546620762834 xy final -3.760812789864149422e-09 xz final -1.2348687609422729027e-06 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -4.3000434499650905806 4.3000434499650905806 y final -2.4826287337371928388 2.4826287337371928388 z final -6.7306908546620762834 6.7306908546620762834 xy final -3.760812789864149422e-09 xz final -1.2348687609422729027e-06 yz final 3.5804494948405976446e-09 remap Changing box ... triclinic box = (-4.3000434 -2.4950419 -6.7643443) to (4.3000434 2.4950419 6.7643443) with tilt (-3.7796169e-09 -1.2410431e-06 3.5983517e-09) triclinic box = (-4.3000434 -2.4826287 -6.7643443) to (4.3000434 2.4826287 6.7643443) with tilt (-3.7796169e-09 -1.2410431e-06 3.5983517e-09) triclinic box = (-4.3000434 -2.4826287 -6.7306909) to (4.3000434 2.4826287 6.7306909) with tilt (-3.7796169e-09 -1.2410431e-06 3.5983517e-09) triclinic box = (-4.3000434 -2.4826287 -6.7306909) to (4.3000434 2.4826287 6.7306909) with tilt (-3.7608128e-09 -1.2410431e-06 3.5983517e-09) triclinic box = (-4.3000434 -2.4826287 -6.7306909) to (4.3000434 2.4826287 6.7306909) with tilt (-3.7608128e-09 -1.2348688e-06 3.5983517e-09) triclinic box = (-4.3000434 -2.4826287 -6.7306909) to (4.3000434 2.4826287 6.7306909) with tilt (-3.7608128e-09 -1.2348688e-06 3.5804495e-09) # 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) = 0.30841347 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020072417 estimated relative force accuracy = 6.0447486e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 8.954 | 8.954 | 8.954 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 367 0 -10.323654 -1069.5702 -1067.3404 1721.2471 0.00094961789 0.090267111 0.0092790261 -238.06911 -1055.5837 -1053.3831 1698.7388 0.00093719999 0.089086712 0.0091576868 371 0 -10.323657 -459.05108 -457.9874 1023.4127 0.0013193435 0.0728081 0.00072958696 -238.06919 -453.04819 -451.99843 1010.0298 0.0013020908 0.071856008 0.00072004635 Loop time of 0.0439066 on 1 procs for 4 steps with 60 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 = -238.069112515167 -238.069192110229 -238.069192110229 Force two-norm initial, final = 18.946178 10.017867 Force max component initial, final = 14.236027 8.4596446 Final line search alpha, max atom move = 5.7718885e-09 4.8828125e-08 Iterations, force evaluations = 4 15 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014668 | 0.014668 | 0.014668 | 0.0 | 33.41 Bond | 3.896e-06 | 3.896e-06 | 3.896e-06 | 0.0 | 0.01 Kspace | 0.010248 | 0.010248 | 0.010248 | 0.0 | 23.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033429 | 0.00033429 | 0.00033429 | 0.0 | 0.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.617e-06 | 7.617e-06 | 7.617e-06 | 0.0 | 0.02 Other | | 0.01864 | | | 42.46 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36132 ave 36132 max 36132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36132 Ave neighs/atom = 602.2 Ave special neighs/atom = 0 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) = 0.30841525 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020070103 estimated relative force accuracy = 6.0440519e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 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) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 371 0.0063614011 -10.323657 -459.06372 -458 1022.826 0.0013190042 0.0730659 0.00072699421 -238.06919 -453.06066 -452.01086 1009.4508 0.001301756 0.072110436 0.0007174875 425 0.0019603771 -10.323658 -647.01728 -645.62611 1159.2279 -0.0067594862 0.093715227 -0.00075023754 -238.06921 -638.55641 -637.18343 1144.069 -0.0066710942 0.092489738 -0.00074042688 Loop time of 0.0884187 on 1 procs for 54 steps with 60 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 = -238.069192117343 -238.069213201075 -238.069212077971 Force two-norm initial, final = 0.78247719 0.22410427 Force max component initial, final = 0.1466974 0.04520737 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 54 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051696 | 0.051696 | 0.051696 | 0.0 | 58.47 Bond | 1.1956e-05 | 1.1956e-05 | 1.1956e-05 | 0.0 | 0.01 Kspace | 0.035329 | 0.035329 | 0.035329 | 0.0 | 39.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011115 | 0.0011115 | 0.0011115 | 0.0 | 1.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002701 | | | 0.31 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36132 ave 36132 max 36132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36132 Ave neighs/atom = 602.2 Ave special neighs/atom = 0 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 -4.2993331191051833429 variable xhi_orig string $(xhi) variable xhi_orig string 4.2993331191051833429 variable ylo_orig string $(ylo) variable ylo_orig string -2.4822195241662572407 variable yhi_orig string $(yhi) variable yhi_orig string 2.4822195241662572407 variable zlo_orig string $(zlo) variable zlo_orig string -6.7327100619184747643 variable zhi_orig string $(zhi) variable zhi_orig string 6.7327100619184747643 variable xy_orig string $(xy) variable xy_orig string 1.6274658057855359899e-09 variable xz_orig string $(xz) variable xz_orig string -1.1432110018253994172e-06 variable yz_orig string $(yz) variable yz_orig string 4.6315720892079662575e-09 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 -4.2778364535096571331 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2778364535096571331 4.2778364535096571331 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2778364535096571331 4.2778364535096571331 y final -2.4698084265454260944 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2778364535096571331 4.2778364535096571331 y final -2.4698084265454260944 2.4698084265454260944 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2778364535096571331 4.2778364535096571331 y final -2.4698084265454260944 2.4698084265454260944 z final -6.699046511608882426 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2778364535096571331 4.2778364535096571331 y final -2.4698084265454260944 2.4698084265454260944 z final -6.699046511608882426 6.699046511608882426 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2778364535096571331 4.2778364535096571331 y final -2.4698084265454260944 2.4698084265454260944 z final -6.699046511608882426 6.699046511608882426 xy final 1.6193284767566083596e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2778364535096571331 4.2778364535096571331 y final -2.4698084265454260944 2.4698084265454260944 z final -6.699046511608882426 6.699046511608882426 xy final 1.6193284767566083596e-09 xz final -1.1374949468162725207e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2778364535096571331 4.2778364535096571331 y final -2.4698084265454260944 2.4698084265454260944 z final -6.699046511608882426 6.699046511608882426 xy final 1.6193284767566083596e-09 xz final -1.1374949468162725207e-06 yz final 4.6084142287619263477e-09 remap Changing box ... triclinic box = (-4.2778365 -2.4822195 -6.7327101) to (4.2778365 2.4822195 6.7327101) with tilt (1.6274658e-09 -1.143211e-06 4.6315721e-09) triclinic box = (-4.2778365 -2.4698084 -6.7327101) to (4.2778365 2.4698084 6.7327101) with tilt (1.6274658e-09 -1.143211e-06 4.6315721e-09) triclinic box = (-4.2778365 -2.4698084 -6.6990465) to (4.2778365 2.4698084 6.6990465) with tilt (1.6274658e-09 -1.143211e-06 4.6315721e-09) triclinic box = (-4.2778365 -2.4698084 -6.6990465) to (4.2778365 2.4698084 6.6990465) with tilt (1.6193285e-09 -1.143211e-06 4.6315721e-09) triclinic box = (-4.2778365 -2.4698084 -6.6990465) to (4.2778365 2.4698084 6.6990465) with tilt (1.6193285e-09 -1.1374949e-06 4.6315721e-09) triclinic box = (-4.2778365 -2.4698084 -6.6990465) to (4.2778365 2.4698084 6.6990465) with tilt (1.6193285e-09 -1.1374949e-06 4.6084142e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3086375 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00019904424 estimated relative force accuracy = 5.994158e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 425 0.051312852 -10.32192 41991.97 41993.424 38967.456 -0.0024649096 0.11909414 -0.0085242794 -238.02913 41442.852 41444.287 38457.889 -0.0024326766 0.11753678 -0.0084128097 Loop time of 1.082e-06 on 1 procs for 0 steps with 60 atoms 277.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.082e-06 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36672 ave 36672 max 36672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36672 Ave neighs/atom = 611.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 40448.342889991305128 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 -4.2789112867894338876 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2789112867894338876 4.2789112867894338876 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2789112867894338876 4.2789112867894338876 y final -2.4704289814264672742 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2789112867894338876 4.2789112867894338876 y final -2.4704289814264672742 2.4704289814264672742 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2789112867894338876 4.2789112867894338876 y final -2.4704289814264672742 2.4704289814264672742 z final -6.7007296891243619541 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2789112867894338876 4.2789112867894338876 y final -2.4704289814264672742 2.4704289814264672742 z final -6.7007296891243619541 6.7007296891243619541 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2789112867894338876 4.2789112867894338876 y final -2.4704289814264672742 2.4704289814264672742 z final -6.7007296891243619541 6.7007296891243619541 xy final 1.6197353432080547307e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2789112867894338876 4.2789112867894338876 y final -2.4704289814264672742 2.4704289814264672742 z final -6.7007296891243619541 6.7007296891243619541 xy final 1.6197353432080547307e-09 xz final -1.1377807495667286538e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2789112867894338876 4.2789112867894338876 y final -2.4704289814264672742 2.4704289814264672742 z final -6.7007296891243619541 6.7007296891243619541 xy final 1.6197353432080547307e-09 xz final -1.1377807495667286538e-06 yz final 4.6095721217842279296e-09 remap Changing box ... triclinic box = (-4.2789113 -2.4698084 -6.6990465) to (4.2789113 2.4698084 6.6990465) with tilt (1.6193285e-09 -1.1374949e-06 4.6084142e-09) triclinic box = (-4.2789113 -2.470429 -6.6990465) to (4.2789113 2.470429 6.6990465) with tilt (1.6193285e-09 -1.1374949e-06 4.6084142e-09) triclinic box = (-4.2789113 -2.470429 -6.7007297) to (4.2789113 2.470429 6.7007297) with tilt (1.6193285e-09 -1.1374949e-06 4.6084142e-09) triclinic box = (-4.2789113 -2.470429 -6.7007297) to (4.2789113 2.470429 6.7007297) with tilt (1.6197353e-09 -1.1374949e-06 4.6084142e-09) triclinic box = (-4.2789113 -2.470429 -6.7007297) to (4.2789113 2.470429 6.7007297) with tilt (1.6197353e-09 -1.1377807e-06 4.6084142e-09) triclinic box = (-4.2789113 -2.470429 -6.7007297) to (4.2789113 2.470429 6.7007297) with tilt (1.6197353e-09 -1.1377807e-06 4.6095721e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30862639 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00019912603 estimated relative force accuracy = 5.9966214e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 425 0.048669527 -10.322095 39754.08 39755.551 36982.946 -0.0042581663 0.11447176 -0.0055151328 -238.03317 39234.227 39235.678 36499.329 -0.0042024834 0.11297485 -0.0054430129 Loop time of 8.42e-07 on 1 procs for 0 steps with 60 atoms 118.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36672 ave 36672 max 36672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36672 Ave neighs/atom = 611.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 38323.078011254816374 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 -4.2799861200692106422 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2799861200692106422 4.2799861200692106422 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2799861200692106422 4.2799861200692106422 y final -2.4710495363075093422 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2799861200692106422 4.2799861200692106422 y final -2.4710495363075093422 2.4710495363075093422 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2799861200692106422 4.2799861200692106422 y final -2.4710495363075093422 2.4710495363075093422 z final -6.7024128666398423704 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2799861200692106422 4.2799861200692106422 y final -2.4710495363075093422 2.4710495363075093422 z final -6.7024128666398423704 6.7024128666398423704 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2799861200692106422 4.2799861200692106422 y final -2.4710495363075093422 2.4710495363075093422 z final -6.7024128666398423704 6.7024128666398423704 xy final 1.6201422096595011019e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2799861200692106422 4.2799861200692106422 y final -2.4710495363075093422 2.4710495363075093422 z final -6.7024128666398423704 6.7024128666398423704 xy final 1.6201422096595011019e-09 xz final -1.1380665523171852103e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2799861200692106422 4.2799861200692106422 y final -2.4710495363075093422 2.4710495363075093422 z final -6.7024128666398423704 6.7024128666398423704 xy final 1.6201422096595011019e-09 xz final -1.1380665523171852103e-06 yz final 4.6107300148065303387e-09 remap Changing box ... triclinic box = (-4.2799861 -2.470429 -6.7007297) to (4.2799861 2.470429 6.7007297) with tilt (1.6197353e-09 -1.1377807e-06 4.6095721e-09) triclinic box = (-4.2799861 -2.4710495 -6.7007297) to (4.2799861 2.4710495 6.7007297) with tilt (1.6197353e-09 -1.1377807e-06 4.6095721e-09) triclinic box = (-4.2799861 -2.4710495 -6.7024129) to (4.2799861 2.4710495 6.7024129) with tilt (1.6197353e-09 -1.1377807e-06 4.6095721e-09) triclinic box = (-4.2799861 -2.4710495 -6.7024129) to (4.2799861 2.4710495 6.7024129) with tilt (1.6201422e-09 -1.1377807e-06 4.6095721e-09) triclinic box = (-4.2799861 -2.4710495 -6.7024129) to (4.2799861 2.4710495 6.7024129) with tilt (1.6201422e-09 -1.1380666e-06 4.6095721e-09) triclinic box = (-4.2799861 -2.4710495 -6.7024129) to (4.2799861 2.4710495 6.7024129) with tilt (1.6201422e-09 -1.1380666e-06 4.61073e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30861527 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00019920794 estimated relative force accuracy = 5.999088e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 425 0.046039388 -10.322263 37526.351 37527.812 35008.422 0.0097552128 0.12437706 0.0051119194 -238.03704 37035.629 37037.071 34550.626 0.0096276465 0.12275061 0.0050450722 Loop time of 8.12e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36672 ave 36672 max 36672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36672 Ave neighs/atom = 611.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 36207.775162981524772 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 -4.2810609533489865086 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2810609533489865086 4.2810609533489865086 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2810609533489865086 4.2810609533489865086 y final -2.4716700911885505221 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2810609533489865086 4.2810609533489865086 y final -2.4716700911885505221 2.4716700911885505221 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2810609533489865086 4.2810609533489865086 y final -2.4716700911885505221 2.4716700911885505221 z final -6.7040960441553210103 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2810609533489865086 4.2810609533489865086 y final -2.4716700911885505221 2.4716700911885505221 z final -6.7040960441553210103 6.7040960441553210103 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2810609533489865086 4.2810609533489865086 y final -2.4716700911885505221 2.4716700911885505221 z final -6.7040960441553210103 6.7040960441553210103 xy final 1.6205490761109474731e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2810609533489865086 4.2810609533489865086 y final -2.4716700911885505221 2.4716700911885505221 z final -6.7040960441553210103 6.7040960441553210103 xy final 1.6205490761109474731e-09 xz final -1.1383523550676415552e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2810609533489865086 4.2810609533489865086 y final -2.4716700911885505221 2.4716700911885505221 z final -6.7040960441553210103 6.7040960441553210103 xy final 1.6205490761109474731e-09 xz final -1.1383523550676415552e-06 yz final 4.6118879078288327477e-09 remap Changing box ... triclinic box = (-4.281061 -2.4710495 -6.7024129) to (4.281061 2.4710495 6.7024129) with tilt (1.6201422e-09 -1.1380666e-06 4.61073e-09) triclinic box = (-4.281061 -2.4716701 -6.7024129) to (4.281061 2.4716701 6.7024129) with tilt (1.6201422e-09 -1.1380666e-06 4.61073e-09) triclinic box = (-4.281061 -2.4716701 -6.704096) to (4.281061 2.4716701 6.704096) with tilt (1.6201422e-09 -1.1380666e-06 4.61073e-09) triclinic box = (-4.281061 -2.4716701 -6.704096) to (4.281061 2.4716701 6.704096) with tilt (1.6205491e-09 -1.1380666e-06 4.61073e-09) triclinic box = (-4.281061 -2.4716701 -6.704096) to (4.281061 2.4716701 6.704096) with tilt (1.6205491e-09 -1.1383524e-06 4.61073e-09) triclinic box = (-4.281061 -2.4716701 -6.704096) to (4.281061 2.4716701 6.704096) with tilt (1.6205491e-09 -1.1383524e-06 4.6118879e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30860416 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00019928996 estimated relative force accuracy = 6.0015579e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 425 0.043419242 -10.322418 35310.236 35311.667 33043.667 0.00032022325 0.11268795 -0.0022330769 -238.04062 34848.493 34849.906 32611.564 0.00031603578 0.11121436 -0.0022038756 Loop time of 7.81e-07 on 1 procs for 0 steps with 60 atoms 128.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.81e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36672 ave 36672 max 36672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36672 Ave neighs/atom = 611.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 34103.3210029206748 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 -4.282135786628762375 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.282135786628762375 4.282135786628762375 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.282135786628762375 4.282135786628762375 y final -2.472290646069592146 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.282135786628762375 4.282135786628762375 y final -2.472290646069592146 2.472290646069592146 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.282135786628762375 4.282135786628762375 y final -2.472290646069592146 2.472290646069592146 z final -6.7057792216708005384 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.282135786628762375 4.282135786628762375 y final -2.472290646069592146 2.472290646069592146 z final -6.7057792216708005384 6.7057792216708005384 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.282135786628762375 4.282135786628762375 y final -2.472290646069592146 2.472290646069592146 z final -6.7057792216708005384 6.7057792216708005384 xy final 1.6209559425623938443e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.282135786628762375 4.282135786628762375 y final -2.472290646069592146 2.472290646069592146 z final -6.7057792216708005384 6.7057792216708005384 xy final 1.6209559425623938443e-09 xz final -1.1386381578180979e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.282135786628762375 4.282135786628762375 y final -2.472290646069592146 2.472290646069592146 z final -6.7057792216708005384 6.7057792216708005384 xy final 1.6209559425623938443e-09 xz final -1.1386381578180979e-06 yz final 4.6130458008511343296e-09 remap Changing box ... triclinic box = (-4.2821358 -2.4716701 -6.704096) to (4.2821358 2.4716701 6.704096) with tilt (1.6205491e-09 -1.1383524e-06 4.6118879e-09) triclinic box = (-4.2821358 -2.4722906 -6.704096) to (4.2821358 2.4722906 6.704096) with tilt (1.6205491e-09 -1.1383524e-06 4.6118879e-09) triclinic box = (-4.2821358 -2.4722906 -6.7057792) to (4.2821358 2.4722906 6.7057792) with tilt (1.6205491e-09 -1.1383524e-06 4.6118879e-09) triclinic box = (-4.2821358 -2.4722906 -6.7057792) to (4.2821358 2.4722906 6.7057792) with tilt (1.6209559e-09 -1.1383524e-06 4.6118879e-09) triclinic box = (-4.2821358 -2.4722906 -6.7057792) to (4.2821358 2.4722906 6.7057792) with tilt (1.6209559e-09 -1.1386382e-06 4.6118879e-09) triclinic box = (-4.2821358 -2.4722906 -6.7057792) to (4.2821358 2.4722906 6.7057792) with tilt (1.6209559e-09 -1.1386382e-06 4.6130458e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30859305 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00019937209 estimated relative force accuracy = 6.0040312e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 425 0.04080767 -10.322569 33106.207 33107.636 31089.795 -0.002775566 0.11389698 -0.0026991265 -238.04411 32673.286 32674.697 30683.242 -0.0027392707 0.11240758 -0.0026638307 Loop time of 7.22e-07 on 1 procs for 0 steps with 60 atoms 138.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.22e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36672 ave 36672 max 36672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36672 Ave neighs/atom = 611.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 32010.408182532955834 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 -4.2832106199085391296 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2832106199085391296 4.2832106199085391296 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2832106199085391296 4.2832106199085391296 y final -2.4729112009506337699 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2832106199085391296 4.2832106199085391296 y final -2.4729112009506337699 2.4729112009506337699 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2832106199085391296 4.2832106199085391296 y final -2.4729112009506337699 2.4729112009506337699 z final -6.7074623991862800665 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2832106199085391296 4.2832106199085391296 y final -2.4729112009506337699 2.4729112009506337699 z final -6.7074623991862800665 6.7074623991862800665 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2832106199085391296 4.2832106199085391296 y final -2.4729112009506337699 2.4729112009506337699 z final -6.7074623991862800665 6.7074623991862800665 xy final 1.6213628090138402154e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2832106199085391296 4.2832106199085391296 y final -2.4729112009506337699 2.4729112009506337699 z final -6.7074623991862800665 6.7074623991862800665 xy final 1.6213628090138402154e-09 xz final -1.1389239605685540331e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2832106199085391296 4.2832106199085391296 y final -2.4729112009506337699 2.4729112009506337699 z final -6.7074623991862800665 6.7074623991862800665 xy final 1.6213628090138402154e-09 xz final -1.1389239605685540331e-06 yz final 4.6142036938734359115e-09 remap Changing box ... triclinic box = (-4.2832106 -2.4722906 -6.7057792) to (4.2832106 2.4722906 6.7057792) with tilt (1.6209559e-09 -1.1386382e-06 4.6130458e-09) triclinic box = (-4.2832106 -2.4729112 -6.7057792) to (4.2832106 2.4729112 6.7057792) with tilt (1.6209559e-09 -1.1386382e-06 4.6130458e-09) triclinic box = (-4.2832106 -2.4729112 -6.7074624) to (4.2832106 2.4729112 6.7074624) with tilt (1.6209559e-09 -1.1386382e-06 4.6130458e-09) triclinic box = (-4.2832106 -2.4729112 -6.7074624) to (4.2832106 2.4729112 6.7074624) with tilt (1.6213628e-09 -1.1386382e-06 4.6130458e-09) triclinic box = (-4.2832106 -2.4729112 -6.7074624) to (4.2832106 2.4729112 6.7074624) with tilt (1.6213628e-09 -1.138924e-06 4.6130458e-09) triclinic box = (-4.2832106 -2.4729112 -6.7074624) to (4.2832106 2.4729112 6.7074624) with tilt (1.6213628e-09 -1.138924e-06 4.6142037e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30858193 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00019945432 estimated relative force accuracy = 6.0065078e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 425 0.038207007 -10.322713 30912.141 30913.604 29144.849 -0.0053061822 0.11272032 0.0031512802 -238.04742 30507.911 30509.355 28763.73 -0.0052367947 0.1112463 0.0031100717 Loop time of 7.92e-07 on 1 procs for 0 steps with 60 atoms 252.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.92e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36672 ave 36672 max 36672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36672 Ave neighs/atom = 611.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 29926.998706336256873 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 -4.284285453188314996 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.284285453188314996 4.284285453188314996 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.284285453188314996 4.284285453188314996 y final -2.4735317558316753939 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.284285453188314996 4.284285453188314996 y final -2.4735317558316753939 2.4735317558316753939 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.284285453188314996 4.284285453188314996 y final -2.4735317558316753939 2.4735317558316753939 z final -6.7091455767017604828 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.284285453188314996 4.284285453188314996 y final -2.4735317558316753939 2.4735317558316753939 z final -6.7091455767017604828 6.7091455767017604828 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.284285453188314996 4.284285453188314996 y final -2.4735317558316753939 2.4735317558316753939 z final -6.7091455767017604828 6.7091455767017604828 xy final 1.6217696754652867934e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.284285453188314996 4.284285453188314996 y final -2.4735317558316753939 2.4735317558316753939 z final -6.7091455767017604828 6.7091455767017604828 xy final 1.6217696754652867934e-09 xz final -1.1392097633190105896e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.284285453188314996 4.284285453188314996 y final -2.4735317558316753939 2.4735317558316753939 z final -6.7091455767017604828 6.7091455767017604828 xy final 1.6217696754652867934e-09 xz final -1.1392097633190105896e-06 yz final 4.6153615868957383206e-09 remap Changing box ... triclinic box = (-4.2842855 -2.4729112 -6.7074624) to (4.2842855 2.4729112 6.7074624) with tilt (1.6213628e-09 -1.138924e-06 4.6142037e-09) triclinic box = (-4.2842855 -2.4735318 -6.7074624) to (4.2842855 2.4735318 6.7074624) with tilt (1.6213628e-09 -1.138924e-06 4.6142037e-09) triclinic box = (-4.2842855 -2.4735318 -6.7091456) to (4.2842855 2.4735318 6.7091456) with tilt (1.6213628e-09 -1.138924e-06 4.6142037e-09) triclinic box = (-4.2842855 -2.4735318 -6.7091456) to (4.2842855 2.4735318 6.7091456) with tilt (1.6217697e-09 -1.138924e-06 4.6142037e-09) triclinic box = (-4.2842855 -2.4735318 -6.7091456) to (4.2842855 2.4735318 6.7091456) with tilt (1.6217697e-09 -1.1392098e-06 4.6142037e-09) triclinic box = (-4.2842855 -2.4735318 -6.7091456) to (4.2842855 2.4735318 6.7091456) with tilt (1.6217697e-09 -1.1392098e-06 4.6153616e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30857082 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00019953667 estimated relative force accuracy = 6.0089876e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 425 0.035620624 -10.322843 28729.867 28731.284 27210.157 -0.0063676585 0.10842494 -0.0034114045 -238.05042 28354.174 28355.573 26854.337 -0.0062843903 0.10700709 -0.0033667945 Loop time of 7.22e-07 on 1 procs for 0 steps with 60 atoms 138.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.22e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36600 ave 36600 max 36600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36600 Ave neighs/atom = 610 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 27854.694625664928026 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 -4.2853602864680917506 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2853602864680917506 4.2853602864680917506 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2853602864680917506 4.2853602864680917506 y final -2.4741523107127170178 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2853602864680917506 4.2853602864680917506 y final -2.4741523107127170178 2.4741523107127170178 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2853602864680917506 4.2853602864680917506 y final -2.4741523107127170178 2.4741523107127170178 z final -6.7108287542172400109 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2853602864680917506 4.2853602864680917506 y final -2.4741523107127170178 2.4741523107127170178 z final -6.7108287542172400109 6.7108287542172400109 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2853602864680917506 4.2853602864680917506 y final -2.4741523107127170178 2.4741523107127170178 z final -6.7108287542172400109 6.7108287542172400109 xy final 1.6221765419167329578e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2853602864680917506 4.2853602864680917506 y final -2.4741523107127170178 2.4741523107127170178 z final -6.7108287542172400109 6.7108287542172400109 xy final 1.6221765419167329578e-09 xz final -1.1394955660694669345e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2853602864680917506 4.2853602864680917506 y final -2.4741523107127170178 2.4741523107127170178 z final -6.7108287542172400109 6.7108287542172400109 xy final 1.6221765419167329578e-09 xz final -1.1394955660694669345e-06 yz final 4.6165194799180407297e-09 remap Changing box ... triclinic box = (-4.2853603 -2.4735318 -6.7091456) to (4.2853603 2.4735318 6.7091456) with tilt (1.6217697e-09 -1.1392098e-06 4.6153616e-09) triclinic box = (-4.2853603 -2.4741523 -6.7091456) to (4.2853603 2.4741523 6.7091456) with tilt (1.6217697e-09 -1.1392098e-06 4.6153616e-09) triclinic box = (-4.2853603 -2.4741523 -6.7108288) to (4.2853603 2.4741523 6.7108288) with tilt (1.6217697e-09 -1.1392098e-06 4.6153616e-09) triclinic box = (-4.2853603 -2.4741523 -6.7108288) to (4.2853603 2.4741523 6.7108288) with tilt (1.6221765e-09 -1.1392098e-06 4.6153616e-09) triclinic box = (-4.2853603 -2.4741523 -6.7108288) to (4.2853603 2.4741523 6.7108288) with tilt (1.6221765e-09 -1.1394956e-06 4.6153616e-09) triclinic box = (-4.2853603 -2.4741523 -6.7108288) to (4.2853603 2.4741523 6.7108288) with tilt (1.6221765e-09 -1.1394956e-06 4.6165195e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3085597 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00019961913 estimated relative force accuracy = 6.0114708e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 425 0.033045861 -10.322951 26563.702 26565.158 25288.193 -0.0061382323 0.10953674 -1.2105349e-05 -238.05291 26216.335 26217.772 24957.506 -0.0060579642 0.10810436 -1.194705e-05 Loop time of 7.31e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36600 ave 36600 max 36600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36600 Ave neighs/atom = 610 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 25797.204599392534874 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 -4.286435119747867617 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.286435119747867617 4.286435119747867617 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.286435119747867617 4.286435119747867617 y final -2.4747728655937586417 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.286435119747867617 4.286435119747867617 y final -2.4747728655937586417 2.4747728655937586417 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.286435119747867617 4.286435119747867617 y final -2.4747728655937586417 2.4747728655937586417 z final -6.712511931732719539 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.286435119747867617 4.286435119747867617 y final -2.4747728655937586417 2.4747728655937586417 z final -6.712511931732719539 6.712511931732719539 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.286435119747867617 4.286435119747867617 y final -2.4747728655937586417 2.4747728655937586417 z final -6.712511931732719539 6.712511931732719539 xy final 1.622583408368179329e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.286435119747867617 4.286435119747867617 y final -2.4747728655937586417 2.4747728655937586417 z final -6.712511931732719539 6.712511931732719539 xy final 1.622583408368179329e-09 xz final -1.1397813688199232793e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.286435119747867617 4.286435119747867617 y final -2.4747728655937586417 2.4747728655937586417 z final -6.712511931732719539 6.712511931732719539 xy final 1.622583408368179329e-09 xz final -1.1397813688199232793e-06 yz final 4.6176773729403423116e-09 remap Changing box ... triclinic box = (-4.2864351 -2.4741523 -6.7108288) to (4.2864351 2.4741523 6.7108288) with tilt (1.6221765e-09 -1.1394956e-06 4.6165195e-09) triclinic box = (-4.2864351 -2.4747729 -6.7108288) to (4.2864351 2.4747729 6.7108288) with tilt (1.6221765e-09 -1.1394956e-06 4.6165195e-09) triclinic box = (-4.2864351 -2.4747729 -6.7125119) to (4.2864351 2.4747729 6.7125119) with tilt (1.6221765e-09 -1.1394956e-06 4.6165195e-09) triclinic box = (-4.2864351 -2.4747729 -6.7125119) to (4.2864351 2.4747729 6.7125119) with tilt (1.6225834e-09 -1.1394956e-06 4.6165195e-09) triclinic box = (-4.2864351 -2.4747729 -6.7125119) to (4.2864351 2.4747729 6.7125119) with tilt (1.6225834e-09 -1.1397814e-06 4.6165195e-09) triclinic box = (-4.2864351 -2.4747729 -6.7125119) to (4.2864351 2.4747729 6.7125119) with tilt (1.6225834e-09 -1.1397814e-06 4.6176774e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30854859 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0001997017 estimated relative force accuracy = 6.0139572e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 425 0.030478907 -10.323071 24402.995 24404.416 23373.036 -0.0033546818 0.11209142 -0.0056813185 -238.05567 24083.884 24085.286 23067.393 -0.0033108135 0.11062563 -0.0056070254 Loop time of 7.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36600 ave 36600 max 36600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36600 Ave neighs/atom = 610 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 23745.520911140640237 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 -4.2875099530276443716 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2875099530276443716 4.2875099530276443716 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2875099530276443716 4.2875099530276443716 y final -2.4753934204747998216 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2875099530276443716 4.2875099530276443716 y final -2.4753934204747998216 2.4753934204747998216 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2875099530276443716 4.2875099530276443716 y final -2.4753934204747998216 2.4753934204747998216 z final -6.7141951092481990671 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2875099530276443716 4.2875099530276443716 y final -2.4753934204747998216 2.4753934204747998216 z final -6.7141951092481990671 6.7141951092481990671 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2875099530276443716 4.2875099530276443716 y final -2.4753934204747998216 2.4753934204747998216 z final -6.7141951092481990671 6.7141951092481990671 xy final 1.6229902748196257002e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2875099530276443716 4.2875099530276443716 y final -2.4753934204747998216 2.4753934204747998216 z final -6.7141951092481990671 6.7141951092481990671 xy final 1.6229902748196257002e-09 xz final -1.1400671715703796241e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2875099530276443716 4.2875099530276443716 y final -2.4753934204747998216 2.4753934204747998216 z final -6.7141951092481990671 6.7141951092481990671 xy final 1.6229902748196257002e-09 xz final -1.1400671715703796241e-06 yz final 4.6188352659626438935e-09 remap Changing box ... triclinic box = (-4.28751 -2.4747729 -6.7125119) to (4.28751 2.4747729 6.7125119) with tilt (1.6225834e-09 -1.1397814e-06 4.6176774e-09) triclinic box = (-4.28751 -2.4753934 -6.7125119) to (4.28751 2.4753934 6.7125119) with tilt (1.6225834e-09 -1.1397814e-06 4.6176774e-09) triclinic box = (-4.28751 -2.4753934 -6.7141951) to (4.28751 2.4753934 6.7141951) with tilt (1.6225834e-09 -1.1397814e-06 4.6176774e-09) triclinic box = (-4.28751 -2.4753934 -6.7141951) to (4.28751 2.4753934 6.7141951) with tilt (1.6229903e-09 -1.1397814e-06 4.6176774e-09) triclinic box = (-4.28751 -2.4753934 -6.7141951) to (4.28751 2.4753934 6.7141951) with tilt (1.6229903e-09 -1.1400672e-06 4.6176774e-09) triclinic box = (-4.28751 -2.4753934 -6.7141951) to (4.28751 2.4753934 6.7141951) with tilt (1.6229903e-09 -1.1400672e-06 4.6188353e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30853748 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00019978437 estimated relative force accuracy = 6.016447e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 425 0.027920053 -10.323172 22254.167 22255.609 21468.643 0.0048430013 0.10616168 -0.0072508919 -238.058 21963.155 21964.578 21187.904 0.0047796706 0.10477344 -0.0071560739 Loop time of 6.51e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36600 ave 36600 max 36600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36600 Ave neighs/atom = 610 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 21705.212217281026824 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 -4.288584786307420238 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.288584786307420238 4.288584786307420238 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.288584786307420238 4.288584786307420238 y final -2.4760139753558418896 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.288584786307420238 4.288584786307420238 y final -2.4760139753558418896 2.4760139753558418896 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.288584786307420238 4.288584786307420238 y final -2.4760139753558418896 2.4760139753558418896 z final -6.7158782867636785952 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.288584786307420238 4.288584786307420238 y final -2.4760139753558418896 2.4760139753558418896 z final -6.7158782867636785952 6.7158782867636785952 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.288584786307420238 4.288584786307420238 y final -2.4760139753558418896 2.4760139753558418896 z final -6.7158782867636785952 6.7158782867636785952 xy final 1.6233971412710722781e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.288584786307420238 4.288584786307420238 y final -2.4760139753558418896 2.4760139753558418896 z final -6.7158782867636785952 6.7158782867636785952 xy final 1.6233971412710722781e-09 xz final -1.1403529743208359689e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.288584786307420238 4.288584786307420238 y final -2.4760139753558418896 2.4760139753558418896 z final -6.7158782867636785952 6.7158782867636785952 xy final 1.6233971412710722781e-09 xz final -1.1403529743208359689e-06 yz final 4.6199931589849463026e-09 remap Changing box ... triclinic box = (-4.2885848 -2.4753934 -6.7141951) to (4.2885848 2.4753934 6.7141951) with tilt (1.6229903e-09 -1.1400672e-06 4.6188353e-09) triclinic box = (-4.2885848 -2.476014 -6.7141951) to (4.2885848 2.476014 6.7141951) with tilt (1.6229903e-09 -1.1400672e-06 4.6188353e-09) triclinic box = (-4.2885848 -2.476014 -6.7158783) to (4.2885848 2.476014 6.7158783) with tilt (1.6229903e-09 -1.1400672e-06 4.6188353e-09) triclinic box = (-4.2885848 -2.476014 -6.7158783) to (4.2885848 2.476014 6.7158783) with tilt (1.6233971e-09 -1.1400672e-06 4.6188353e-09) triclinic box = (-4.2885848 -2.476014 -6.7158783) to (4.2885848 2.476014 6.7158783) with tilt (1.6233971e-09 -1.140353e-06 4.6188353e-09) triclinic box = (-4.2885848 -2.476014 -6.7158783) to (4.2885848 2.476014 6.7158783) with tilt (1.6233971e-09 -1.140353e-06 4.6199932e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30852636 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00019986716 estimated relative force accuracy = 6.0189401e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 425 0.025376538 -10.323261 20117.046 20118.479 19573.011 0.0016775389 0.10094364 0.0017758551 -238.06006 19853.981 19855.395 19317.06 0.0016556022 0.099623627 0.0017526328 Loop time of 7.72e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36600 ave 36600 max 36600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36600 Ave neighs/atom = 610 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 19675.478591930124821 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 -4.2896596195871969925 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2896596195871969925 4.2896596195871969925 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2896596195871969925 4.2896596195871969925 y final -2.4766345302368830694 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2896596195871969925 4.2896596195871969925 y final -2.4766345302368830694 2.4766345302368830694 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2896596195871969925 4.2896596195871969925 y final -2.4766345302368830694 2.4766345302368830694 z final -6.7175614642791581232 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2896596195871969925 4.2896596195871969925 y final -2.4766345302368830694 2.4766345302368830694 z final -6.7175614642791581232 6.7175614642791581232 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2896596195871969925 4.2896596195871969925 y final -2.4766345302368830694 2.4766345302368830694 z final -6.7175614642791581232 6.7175614642791581232 xy final 1.6238040077225186493e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2896596195871969925 4.2896596195871969925 y final -2.4766345302368830694 2.4766345302368830694 z final -6.7175614642791581232 6.7175614642791581232 xy final 1.6238040077225186493e-09 xz final -1.1406387770712923138e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2896596195871969925 4.2896596195871969925 y final -2.4766345302368830694 2.4766345302368830694 z final -6.7175614642791581232 6.7175614642791581232 xy final 1.6238040077225186493e-09 xz final -1.1406387770712923138e-06 yz final 4.6211510520072487117e-09 remap Changing box ... triclinic box = (-4.2896596 -2.476014 -6.7158783) to (4.2896596 2.476014 6.7158783) with tilt (1.6233971e-09 -1.140353e-06 4.6199932e-09) triclinic box = (-4.2896596 -2.4766345 -6.7158783) to (4.2896596 2.4766345 6.7158783) with tilt (1.6233971e-09 -1.140353e-06 4.6199932e-09) triclinic box = (-4.2896596 -2.4766345 -6.7175615) to (4.2896596 2.4766345 6.7175615) with tilt (1.6233971e-09 -1.140353e-06 4.6199932e-09) triclinic box = (-4.2896596 -2.4766345 -6.7175615) to (4.2896596 2.4766345 6.7175615) with tilt (1.623804e-09 -1.140353e-06 4.6199932e-09) triclinic box = (-4.2896596 -2.4766345 -6.7175615) to (4.2896596 2.4766345 6.7175615) with tilt (1.623804e-09 -1.1406388e-06 4.6199932e-09) triclinic box = (-4.2896596 -2.4766345 -6.7175615) to (4.2896596 2.4766345 6.7175615) with tilt (1.623804e-09 -1.1406388e-06 4.6211511e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30851525 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00019995005 estimated relative force accuracy = 6.0214364e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 425 0.022840924 -10.323343 17991.394 17992.821 17690.313 -0.002886723 0.10107825 0.00091519603 -238.06195 17756.126 17757.534 17458.982 -0.0028489741 0.099756473 0.00090322826 Loop time of 6.41e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36456 ave 36456 max 36456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36456 Ave neighs/atom = 607.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 17657.547245717556507 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 -4.2907344528669728589 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2907344528669728589 4.2907344528669728589 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2907344528669728589 4.2907344528669728589 y final -2.4772550851179246933 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2907344528669728589 4.2907344528669728589 y final -2.4772550851179246933 2.4772550851179246933 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2907344528669728589 4.2907344528669728589 y final -2.4772550851179246933 2.4772550851179246933 z final -6.7192446417946376513 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2907344528669728589 4.2907344528669728589 y final -2.4772550851179246933 2.4772550851179246933 z final -6.7192446417946376513 6.7192446417946376513 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2907344528669728589 4.2907344528669728589 y final -2.4772550851179246933 2.4772550851179246933 z final -6.7192446417946376513 6.7192446417946376513 xy final 1.6242108741739648137e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2907344528669728589 4.2907344528669728589 y final -2.4772550851179246933 2.4772550851179246933 z final -6.7192446417946376513 6.7192446417946376513 xy final 1.6242108741739648137e-09 xz final -1.1409245798217486586e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2907344528669728589 4.2907344528669728589 y final -2.4772550851179246933 2.4772550851179246933 z final -6.7192446417946376513 6.7192446417946376513 xy final 1.6242108741739648137e-09 xz final -1.1409245798217486586e-06 yz final 4.6223089450295502936e-09 remap Changing box ... triclinic box = (-4.2907345 -2.4766345 -6.7175615) to (4.2907345 2.4766345 6.7175615) with tilt (1.623804e-09 -1.1406388e-06 4.6211511e-09) triclinic box = (-4.2907345 -2.4772551 -6.7175615) to (4.2907345 2.4772551 6.7175615) with tilt (1.623804e-09 -1.1406388e-06 4.6211511e-09) triclinic box = (-4.2907345 -2.4772551 -6.7192446) to (4.2907345 2.4772551 6.7192446) with tilt (1.623804e-09 -1.1406388e-06 4.6211511e-09) triclinic box = (-4.2907345 -2.4772551 -6.7192446) to (4.2907345 2.4772551 6.7192446) with tilt (1.6242109e-09 -1.1406388e-06 4.6211511e-09) triclinic box = (-4.2907345 -2.4772551 -6.7192446) to (4.2907345 2.4772551 6.7192446) with tilt (1.6242109e-09 -1.1409246e-06 4.6211511e-09) triclinic box = (-4.2907345 -2.4772551 -6.7192446) to (4.2907345 2.4772551 6.7192446) with tilt (1.6242109e-09 -1.1409246e-06 4.6223089e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30850414 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020003306 estimated relative force accuracy = 6.0239361e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 425 0.020315954 -10.323418 15877.326 15878.76 15814.955 0.003532502 0.10291359 -0.0012930908 -238.06367 15669.703 15671.118 15608.147 0.0034863084 0.10156781 -0.0012761814 Loop time of 6.51e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36456 ave 36456 max 36456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36456 Ave neighs/atom = 607.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 15649.655740846814297 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 -4.2918092861467487253 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2918092861467487253 4.2918092861467487253 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2918092861467487253 4.2918092861467487253 y final -2.4778756399989663173 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2918092861467487253 4.2918092861467487253 y final -2.4778756399989663173 2.4778756399989663173 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2918092861467487253 4.2918092861467487253 y final -2.4778756399989663173 2.4778756399989663173 z final -6.7209278193101171794 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2918092861467487253 4.2918092861467487253 y final -2.4778756399989663173 2.4778756399989663173 z final -6.7209278193101171794 6.7209278193101171794 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2918092861467487253 4.2918092861467487253 y final -2.4778756399989663173 2.4778756399989663173 z final -6.7209278193101171794 6.7209278193101171794 xy final 1.6246177406254111849e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2918092861467487253 4.2918092861467487253 y final -2.4778756399989663173 2.4778756399989663173 z final -6.7209278193101171794 6.7209278193101171794 xy final 1.6246177406254111849e-09 xz final -1.1412103825722050034e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2918092861467487253 4.2918092861467487253 y final -2.4778756399989663173 2.4778756399989663173 z final -6.7209278193101171794 6.7209278193101171794 xy final 1.6246177406254111849e-09 xz final -1.1412103825722050034e-06 yz final 4.6234668380518518755e-09 remap Changing box ... triclinic box = (-4.2918093 -2.4772551 -6.7192446) to (4.2918093 2.4772551 6.7192446) with tilt (1.6242109e-09 -1.1409246e-06 4.6223089e-09) triclinic box = (-4.2918093 -2.4778756 -6.7192446) to (4.2918093 2.4778756 6.7192446) with tilt (1.6242109e-09 -1.1409246e-06 4.6223089e-09) triclinic box = (-4.2918093 -2.4778756 -6.7209278) to (4.2918093 2.4778756 6.7209278) with tilt (1.6242109e-09 -1.1409246e-06 4.6223089e-09) triclinic box = (-4.2918093 -2.4778756 -6.7209278) to (4.2918093 2.4778756 6.7209278) with tilt (1.6246177e-09 -1.1409246e-06 4.6223089e-09) triclinic box = (-4.2918093 -2.4778756 -6.7209278) to (4.2918093 2.4778756 6.7209278) with tilt (1.6246177e-09 -1.1412104e-06 4.6223089e-09) triclinic box = (-4.2918093 -2.4778756 -6.7209278) to (4.2918093 2.4778756 6.7209278) with tilt (1.6246177e-09 -1.1412104e-06 4.6234668e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30849303 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020011617 estimated relative force accuracy = 6.026439e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 425 0.017801063 -10.323485 13772.359 13773.748 13947.495 0.00081544141 0.10449991 0.0068456295 -238.06521 13592.261 13593.632 13765.108 0.00080477811 0.10313339 0.006756111 Loop time of 7.12e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36348 ave 36348 max 36348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36348 Ave neighs/atom = 605.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 13650.333857331954277 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 -4.2928841194265254799 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2928841194265254799 4.2928841194265254799 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2928841194265254799 4.2928841194265254799 y final -2.4784961948800079412 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2928841194265254799 4.2928841194265254799 y final -2.4784961948800079412 2.4784961948800079412 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2928841194265254799 4.2928841194265254799 y final -2.4784961948800079412 2.4784961948800079412 z final -6.7226109968255975957 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2928841194265254799 4.2928841194265254799 y final -2.4784961948800079412 2.4784961948800079412 z final -6.7226109968255975957 6.7226109968255975957 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2928841194265254799 4.2928841194265254799 y final -2.4784961948800079412 2.4784961948800079412 z final -6.7226109968255975957 6.7226109968255975957 xy final 1.6250246070768577628e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2928841194265254799 4.2928841194265254799 y final -2.4784961948800079412 2.4784961948800079412 z final -6.7226109968255975957 6.7226109968255975957 xy final 1.6250246070768577628e-09 xz final -1.1414961853226613482e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2928841194265254799 4.2928841194265254799 y final -2.4784961948800079412 2.4784961948800079412 z final -6.7226109968255975957 6.7226109968255975957 xy final 1.6250246070768577628e-09 xz final -1.1414961853226613482e-06 yz final 4.6246247310741542846e-09 remap Changing box ... triclinic box = (-4.2928841 -2.4778756 -6.7209278) to (4.2928841 2.4778756 6.7209278) with tilt (1.6246177e-09 -1.1412104e-06 4.6234668e-09) triclinic box = (-4.2928841 -2.4784962 -6.7209278) to (4.2928841 2.4784962 6.7209278) with tilt (1.6246177e-09 -1.1412104e-06 4.6234668e-09) triclinic box = (-4.2928841 -2.4784962 -6.722611) to (4.2928841 2.4784962 6.722611) with tilt (1.6246177e-09 -1.1412104e-06 4.6234668e-09) triclinic box = (-4.2928841 -2.4784962 -6.722611) to (4.2928841 2.4784962 6.722611) with tilt (1.6250246e-09 -1.1412104e-06 4.6234668e-09) triclinic box = (-4.2928841 -2.4784962 -6.722611) to (4.2928841 2.4784962 6.722611) with tilt (1.6250246e-09 -1.1414962e-06 4.6234668e-09) triclinic box = (-4.2928841 -2.4784962 -6.722611) to (4.2928841 2.4784962 6.722611) with tilt (1.6250246e-09 -1.1414962e-06 4.6246247e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30848192 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020019939 estimated relative force accuracy = 6.0289453e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 425 0.015299366 -10.323539 11678.195 11679.618 12091.099 0.0047312835 0.091383001 -0.0046785665 -238.06647 11525.482 11526.887 11932.987 0.0046694138 0.09018801 -0.0046173861 Loop time of 9.01e-07 on 1 procs for 0 steps with 60 atoms 222.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.01e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36348 ave 36348 max 36348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36348 Ave neighs/atom = 605.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11661.785223884195148 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 -4.2939589527063022345 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2939589527063022345 4.2939589527063022345 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2939589527063022345 4.2939589527063022345 y final -2.4791167497610495651 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2939589527063022345 4.2939589527063022345 y final -2.4791167497610495651 2.4791167497610495651 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2939589527063022345 4.2939589527063022345 y final -2.4791167497610495651 2.4791167497610495651 z final -6.7242941743410771238 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2939589527063022345 4.2939589527063022345 y final -2.4791167497610495651 2.4791167497610495651 z final -6.7242941743410771238 6.7242941743410771238 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2939589527063022345 4.2939589527063022345 y final -2.4791167497610495651 2.4791167497610495651 z final -6.7242941743410771238 6.7242941743410771238 xy final 1.625431473528304134e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2939589527063022345 4.2939589527063022345 y final -2.4791167497610495651 2.4791167497610495651 z final -6.7242941743410771238 6.7242941743410771238 xy final 1.625431473528304134e-09 xz final -1.1417819880731176931e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2939589527063022345 4.2939589527063022345 y final -2.4791167497610495651 2.4791167497610495651 z final -6.7242941743410771238 6.7242941743410771238 xy final 1.625431473528304134e-09 xz final -1.1417819880731176931e-06 yz final 4.6257826240964566937e-09 remap Changing box ... triclinic box = (-4.293959 -2.4784962 -6.722611) to (4.293959 2.4784962 6.722611) with tilt (1.6250246e-09 -1.1414962e-06 4.6246247e-09) triclinic box = (-4.293959 -2.4791167 -6.722611) to (4.293959 2.4791167 6.722611) with tilt (1.6250246e-09 -1.1414962e-06 4.6246247e-09) triclinic box = (-4.293959 -2.4791167 -6.7242942) to (4.293959 2.4791167 6.7242942) with tilt (1.6250246e-09 -1.1414962e-06 4.6246247e-09) triclinic box = (-4.293959 -2.4791167 -6.7242942) to (4.293959 2.4791167 6.7242942) with tilt (1.6254315e-09 -1.1414962e-06 4.6246247e-09) triclinic box = (-4.293959 -2.4791167 -6.7242942) to (4.293959 2.4791167 6.7242942) with tilt (1.6254315e-09 -1.141782e-06 4.6246247e-09) triclinic box = (-4.293959 -2.4791167 -6.7242942) to (4.293959 2.4791167 6.7242942) with tilt (1.6254315e-09 -1.141782e-06 4.6257826e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3084708 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020028273 estimated relative force accuracy = 6.0314548e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 425 0.012807019 -10.323589 9594.6987 9596.1011 10244.364 -0.00055624821 0.10669436 -0.0014523869 -238.06761 9469.2314 9470.6154 10110.402 -0.0005489743 0.10529915 -0.0014333944 Loop time of 8.92e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36348 ave 36348 max 36348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36348 Ave neighs/atom = 605.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9683.4161723037996126 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 -4.2950337859860781009 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2950337859860781009 4.2950337859860781009 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2950337859860781009 4.2950337859860781009 y final -2.4797373046420911891 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2950337859860781009 4.2950337859860781009 y final -2.4797373046420911891 2.4797373046420911891 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2950337859860781009 4.2950337859860781009 y final -2.4797373046420911891 2.4797373046420911891 z final -6.7259773518565566519 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2950337859860781009 4.2950337859860781009 y final -2.4797373046420911891 2.4797373046420911891 z final -6.7259773518565566519 6.7259773518565566519 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2950337859860781009 4.2950337859860781009 y final -2.4797373046420911891 2.4797373046420911891 z final -6.7259773518565566519 6.7259773518565566519 xy final 1.6258383399797505052e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2950337859860781009 4.2950337859860781009 y final -2.4797373046420911891 2.4797373046420911891 z final -6.7259773518565566519 6.7259773518565566519 xy final 1.6258383399797505052e-09 xz final -1.1420677908235740379e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2950337859860781009 4.2950337859860781009 y final -2.4797373046420911891 2.4797373046420911891 z final -6.7259773518565566519 6.7259773518565566519 xy final 1.6258383399797505052e-09 xz final -1.1420677908235740379e-06 yz final 4.6269405171187582756e-09 remap Changing box ... triclinic box = (-4.2950338 -2.4791167 -6.7242942) to (4.2950338 2.4791167 6.7242942) with tilt (1.6254315e-09 -1.141782e-06 4.6257826e-09) triclinic box = (-4.2950338 -2.4797373 -6.7242942) to (4.2950338 2.4797373 6.7242942) with tilt (1.6254315e-09 -1.141782e-06 4.6257826e-09) triclinic box = (-4.2950338 -2.4797373 -6.7259774) to (4.2950338 2.4797373 6.7259774) with tilt (1.6254315e-09 -1.141782e-06 4.6257826e-09) triclinic box = (-4.2950338 -2.4797373 -6.7259774) to (4.2950338 2.4797373 6.7259774) with tilt (1.6258383e-09 -1.141782e-06 4.6257826e-09) triclinic box = (-4.2950338 -2.4797373 -6.7259774) to (4.2950338 2.4797373 6.7259774) with tilt (1.6258383e-09 -1.1420678e-06 4.6257826e-09) triclinic box = (-4.2950338 -2.4797373 -6.7259774) to (4.2950338 2.4797373 6.7259774) with tilt (1.6258383e-09 -1.1420678e-06 4.6269405e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30845969 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020036617 estimated relative force accuracy = 6.0339677e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 425 0.010326693 -10.32362 7526.4811 7527.9004 8407.4622 0.0027330852 0.09104152 0.00037446325 -238.06832 7428.0593 7429.46 8297.52 0.0026973454 0.089850994 0.00036956649 Loop time of 7.02e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36348 ave 36348 max 36348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36348 Ave neighs/atom = 605.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7718.3464717710912737 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 -4.2961086192658539673 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2961086192658539673 4.2961086192658539673 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2961086192658539673 4.2961086192658539673 y final -2.4803578595231323689 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2961086192658539673 4.2961086192658539673 y final -2.4803578595231323689 2.4803578595231323689 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2961086192658539673 4.2961086192658539673 y final -2.4803578595231323689 2.4803578595231323689 z final -6.7276605293720352918 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2961086192658539673 4.2961086192658539673 y final -2.4803578595231323689 2.4803578595231323689 z final -6.7276605293720352918 6.7276605293720352918 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2961086192658539673 4.2961086192658539673 y final -2.4803578595231323689 2.4803578595231323689 z final -6.7276605293720352918 6.7276605293720352918 xy final 1.6262452064311968764e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2961086192658539673 4.2961086192658539673 y final -2.4803578595231323689 2.4803578595231323689 z final -6.7276605293720352918 6.7276605293720352918 xy final 1.6262452064311968764e-09 xz final -1.1423535935740303827e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2961086192658539673 4.2961086192658539673 y final -2.4803578595231323689 2.4803578595231323689 z final -6.7276605293720352918 6.7276605293720352918 xy final 1.6262452064311968764e-09 xz final -1.1423535935740303827e-06 yz final 4.6280984101410598575e-09 remap Changing box ... triclinic box = (-4.2961086 -2.4797373 -6.7259774) to (4.2961086 2.4797373 6.7259774) with tilt (1.6258383e-09 -1.1420678e-06 4.6269405e-09) triclinic box = (-4.2961086 -2.4803579 -6.7259774) to (4.2961086 2.4803579 6.7259774) with tilt (1.6258383e-09 -1.1420678e-06 4.6269405e-09) triclinic box = (-4.2961086 -2.4803579 -6.7276605) to (4.2961086 2.4803579 6.7276605) with tilt (1.6258383e-09 -1.1420678e-06 4.6269405e-09) triclinic box = (-4.2961086 -2.4803579 -6.7276605) to (4.2961086 2.4803579 6.7276605) with tilt (1.6262452e-09 -1.1420678e-06 4.6269405e-09) triclinic box = (-4.2961086 -2.4803579 -6.7276605) to (4.2961086 2.4803579 6.7276605) with tilt (1.6262452e-09 -1.1423536e-06 4.6269405e-09) triclinic box = (-4.2961086 -2.4803579 -6.7276605) to (4.2961086 2.4803579 6.7276605) with tilt (1.6262452e-09 -1.1423536e-06 4.6280984e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30844858 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020044972 estimated relative force accuracy = 6.0364838e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 425 0.0078487999 -10.323639 5467.2122 5468.638 6580.4048 -0.0090111078 0.095594978 -0.0068508745 -238.06878 5395.7189 5397.1261 6494.3546 -0.008893272 0.094344908 -0.0067612874 Loop time of 6.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36276 ave 36276 max 36276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36276 Ave neighs/atom = 604.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5762.3998589854472812 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 -4.2971834525456307219 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2971834525456307219 4.2971834525456307219 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2971834525456307219 4.2971834525456307219 y final -2.4809784144041744369 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2971834525456307219 4.2971834525456307219 y final -2.4809784144041744369 2.4809784144041744369 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2971834525456307219 4.2971834525456307219 y final -2.4809784144041744369 2.4809784144041744369 z final -6.7293437068875157081 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2971834525456307219 4.2971834525456307219 y final -2.4809784144041744369 2.4809784144041744369 z final -6.7293437068875157081 6.7293437068875157081 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2971834525456307219 4.2971834525456307219 y final -2.4809784144041744369 2.4809784144041744369 z final -6.7293437068875157081 6.7293437068875157081 xy final 1.6266520728826432475e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2971834525456307219 4.2971834525456307219 y final -2.4809784144041744369 2.4809784144041744369 z final -6.7293437068875157081 6.7293437068875157081 xy final 1.6266520728826432475e-09 xz final -1.1426393963244867275e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2971834525456307219 4.2971834525456307219 y final -2.4809784144041744369 2.4809784144041744369 z final -6.7293437068875157081 6.7293437068875157081 xy final 1.6266520728826432475e-09 xz final -1.1426393963244867275e-06 yz final 4.6292563031633622666e-09 remap Changing box ... triclinic box = (-4.2971835 -2.4803579 -6.7276605) to (4.2971835 2.4803579 6.7276605) with tilt (1.6262452e-09 -1.1423536e-06 4.6280984e-09) triclinic box = (-4.2971835 -2.4809784 -6.7276605) to (4.2971835 2.4809784 6.7276605) with tilt (1.6262452e-09 -1.1423536e-06 4.6280984e-09) triclinic box = (-4.2971835 -2.4809784 -6.7293437) to (4.2971835 2.4809784 6.7293437) with tilt (1.6262452e-09 -1.1423536e-06 4.6280984e-09) triclinic box = (-4.2971835 -2.4809784 -6.7293437) to (4.2971835 2.4809784 6.7293437) with tilt (1.6266521e-09 -1.1423536e-06 4.6280984e-09) triclinic box = (-4.2971835 -2.4809784 -6.7293437) to (4.2971835 2.4809784 6.7293437) with tilt (1.6266521e-09 -1.1426394e-06 4.6280984e-09) triclinic box = (-4.2971835 -2.4809784 -6.7293437) to (4.2971835 2.4809784 6.7293437) with tilt (1.6266521e-09 -1.1426394e-06 4.6292563e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30843747 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020053338 estimated relative force accuracy = 6.0390032e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 425 0.0056301833 -10.323637 3422.7813 3424.1794 4767.8062 -0.00050424053 0.097980331 0.0035008702 -238.06873 3378.0225 3379.4024 4705.4588 -0.00049764671 0.096699068 0.0034550903 Loop time of 7.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36132 ave 36132 max 36132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36132 Ave neighs/atom = 602.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3820.9612272593262787 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 -4.2982582858254074765 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2982582858254074765 4.2982582858254074765 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2982582858254074765 4.2982582858254074765 y final -2.4815989692852156168 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2982582858254074765 4.2982582858254074765 y final -2.4815989692852156168 2.4815989692852156168 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2982582858254074765 4.2982582858254074765 y final -2.4815989692852156168 2.4815989692852156168 z final -6.7310268844029952362 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2982582858254074765 4.2982582858254074765 y final -2.4815989692852156168 2.4815989692852156168 z final -6.7310268844029952362 6.7310268844029952362 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2982582858254074765 4.2982582858254074765 y final -2.4815989692852156168 2.4815989692852156168 z final -6.7310268844029952362 6.7310268844029952362 xy final 1.6270589393340896187e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2982582858254074765 4.2982582858254074765 y final -2.4815989692852156168 2.4815989692852156168 z final -6.7310268844029952362 6.7310268844029952362 xy final 1.6270589393340896187e-09 xz final -1.1429251990749430724e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2982582858254074765 4.2982582858254074765 y final -2.4815989692852156168 2.4815989692852156168 z final -6.7310268844029952362 6.7310268844029952362 xy final 1.6270589393340896187e-09 xz final -1.1429251990749430724e-06 yz final 4.6304141961856646756e-09 remap Changing box ... triclinic box = (-4.2982583 -2.4809784 -6.7293437) to (4.2982583 2.4809784 6.7293437) with tilt (1.6266521e-09 -1.1426394e-06 4.6292563e-09) triclinic box = (-4.2982583 -2.481599 -6.7293437) to (4.2982583 2.481599 6.7293437) with tilt (1.6266521e-09 -1.1426394e-06 4.6292563e-09) triclinic box = (-4.2982583 -2.481599 -6.7310269) to (4.2982583 2.481599 6.7310269) with tilt (1.6266521e-09 -1.1426394e-06 4.6292563e-09) triclinic box = (-4.2982583 -2.481599 -6.7310269) to (4.2982583 2.481599 6.7310269) with tilt (1.6270589e-09 -1.1426394e-06 4.6292563e-09) triclinic box = (-4.2982583 -2.481599 -6.7310269) to (4.2982583 2.481599 6.7310269) with tilt (1.6270589e-09 -1.1429252e-06 4.6292563e-09) triclinic box = (-4.2982583 -2.481599 -6.7310269) to (4.2982583 2.481599 6.7310269) with tilt (1.6270589e-09 -1.1429252e-06 4.6304142e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30842636 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020061715 estimated relative force accuracy = 6.0415259e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 425 0.0037909535 -10.32365 1383.9486 1385.3635 2958.7646 -0.00055552428 0.096330261 -0.0026865668 -238.06903 1365.851 1367.2474 2920.0736 -0.00054825984 0.095070576 -0.0026514353 Loop time of 7.61e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36132 ave 36132 max 36132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36132 Ave neighs/atom = 602.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1884.3907106563412981 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 -4.2993331191051833429 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2993331191051833429 4.2993331191051833429 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2993331191051833429 4.2993331191051833429 y final -2.4822195241662572407 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2993331191051833429 4.2993331191051833429 y final -2.4822195241662572407 2.4822195241662572407 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2993331191051833429 4.2993331191051833429 y final -2.4822195241662572407 2.4822195241662572407 z final -6.7327100619184747643 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2993331191051833429 4.2993331191051833429 y final -2.4822195241662572407 2.4822195241662572407 z final -6.7327100619184747643 6.7327100619184747643 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2993331191051833429 4.2993331191051833429 y final -2.4822195241662572407 2.4822195241662572407 z final -6.7327100619184747643 6.7327100619184747643 xy final 1.6274658057855359899e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2993331191051833429 4.2993331191051833429 y final -2.4822195241662572407 2.4822195241662572407 z final -6.7327100619184747643 6.7327100619184747643 xy final 1.6274658057855359899e-09 xz final -1.1432110018253994172e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.2993331191051833429 4.2993331191051833429 y final -2.4822195241662572407 2.4822195241662572407 z final -6.7327100619184747643 6.7327100619184747643 xy final 1.6274658057855359899e-09 xz final -1.1432110018253994172e-06 yz final 4.6315720892079662575e-09 remap Changing box ... triclinic box = (-4.2993331 -2.481599 -6.7310269) to (4.2993331 2.481599 6.7310269) with tilt (1.6270589e-09 -1.1429252e-06 4.6304142e-09) triclinic box = (-4.2993331 -2.4822195 -6.7310269) to (4.2993331 2.4822195 6.7310269) with tilt (1.6270589e-09 -1.1429252e-06 4.6304142e-09) triclinic box = (-4.2993331 -2.4822195 -6.7327101) to (4.2993331 2.4822195 6.7327101) with tilt (1.6270589e-09 -1.1429252e-06 4.6304142e-09) triclinic box = (-4.2993331 -2.4822195 -6.7327101) to (4.2993331 2.4822195 6.7327101) with tilt (1.6274658e-09 -1.1429252e-06 4.6304142e-09) triclinic box = (-4.2993331 -2.4822195 -6.7327101) to (4.2993331 2.4822195 6.7327101) with tilt (1.6274658e-09 -1.143211e-06 4.6304142e-09) triclinic box = (-4.2993331 -2.4822195 -6.7327101) to (4.2993331 2.4822195 6.7327101) with tilt (1.6274658e-09 -1.143211e-06 4.6315721e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30841525 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020070103 estimated relative force accuracy = 6.0440519e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 425 0.0019603771 -10.323658 -647.01728 -645.62611 1159.2279 -0.0067594807 0.093715221 -0.00075023456 -238.06921 -638.55641 -637.18343 1144.069 -0.0066710888 0.092489732 -0.00074042394 Loop time of 7.12e-07 on 1 procs for 0 steps with 60 atoms 280.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.12e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36132 ave 36132 max 36132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36132 Ave neighs/atom = 602.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 43.890295865982409396 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 -4.3004079523849600974 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3004079523849600974 4.3004079523849600974 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3004079523849600974 4.3004079523849600974 y final -2.4828400790472988646 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3004079523849600974 4.3004079523849600974 y final -2.4828400790472988646 2.4828400790472988646 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3004079523849600974 4.3004079523849600974 y final -2.4828400790472988646 2.4828400790472988646 z final -6.7343932394339551806 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3004079523849600974 4.3004079523849600974 y final -2.4828400790472988646 2.4828400790472988646 z final -6.7343932394339551806 6.7343932394339551806 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3004079523849600974 4.3004079523849600974 y final -2.4828400790472988646 2.4828400790472988646 z final -6.7343932394339551806 6.7343932394339551806 xy final 1.6278726722369825679e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3004079523849600974 4.3004079523849600974 y final -2.4828400790472988646 2.4828400790472988646 z final -6.7343932394339551806 6.7343932394339551806 xy final 1.6278726722369825679e-09 xz final -1.143496804575855762e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3004079523849600974 4.3004079523849600974 y final -2.4828400790472988646 2.4828400790472988646 z final -6.7343932394339551806 6.7343932394339551806 xy final 1.6278726722369825679e-09 xz final -1.143496804575855762e-06 yz final 4.6327299822302686666e-09 remap Changing box ... triclinic box = (-4.300408 -2.4822195 -6.7327101) to (4.300408 2.4822195 6.7327101) with tilt (1.6274658e-09 -1.143211e-06 4.6315721e-09) triclinic box = (-4.300408 -2.4828401 -6.7327101) to (4.300408 2.4828401 6.7327101) with tilt (1.6274658e-09 -1.143211e-06 4.6315721e-09) triclinic box = (-4.300408 -2.4828401 -6.7343932) to (4.300408 2.4828401 6.7343932) with tilt (1.6274658e-09 -1.143211e-06 4.6315721e-09) triclinic box = (-4.300408 -2.4828401 -6.7343932) to (4.300408 2.4828401 6.7343932) with tilt (1.6278727e-09 -1.143211e-06 4.6315721e-09) triclinic box = (-4.300408 -2.4828401 -6.7343932) to (4.300408 2.4828401 6.7343932) with tilt (1.6278727e-09 -1.1434968e-06 4.6315721e-09) triclinic box = (-4.300408 -2.4828401 -6.7343932) to (4.300408 2.4828401 6.7343932) with tilt (1.6278727e-09 -1.1434968e-06 4.63273e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30840414 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020078502 estimated relative force accuracy = 6.0465812e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 425 0.0019391842 -10.323638 -2665.9405 -2664.5511 -622.57784 0.0075244333 0.089091801 0.00013968595 -238.06875 -2631.0787 -2629.7075 -614.43656 0.0074260383 0.087926771 0.00013785931 Loop time of 7.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36132 ave 36132 max 36132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36132 Ave neighs/atom = 602.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3014827856647359638 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3014827856647359638 4.3014827856647359638 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3014827856647359638 4.3014827856647359638 y final -2.4834606339283400445 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3014827856647359638 4.3014827856647359638 y final -2.4834606339283400445 2.4834606339283400445 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3014827856647359638 4.3014827856647359638 y final -2.4834606339283400445 2.4834606339283400445 z final -6.7360764169494338205 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3014827856647359638 4.3014827856647359638 y final -2.4834606339283400445 2.4834606339283400445 z final -6.7360764169494338205 6.7360764169494338205 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3014827856647359638 4.3014827856647359638 y final -2.4834606339283400445 2.4834606339283400445 z final -6.7360764169494338205 6.7360764169494338205 xy final 1.6282795386884287322e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3014827856647359638 4.3014827856647359638 y final -2.4834606339283400445 2.4834606339283400445 z final -6.7360764169494338205 6.7360764169494338205 xy final 1.6282795386884287322e-09 xz final -1.1437826073263121068e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3014827856647359638 4.3014827856647359638 y final -2.4834606339283400445 2.4834606339283400445 z final -6.7360764169494338205 6.7360764169494338205 xy final 1.6282795386884287322e-09 xz final -1.1437826073263121068e-06 yz final 4.6338878752525702485e-09 remap Changing box ... triclinic box = (-4.3014828 -2.4828401 -6.7343932) to (4.3014828 2.4828401 6.7343932) with tilt (1.6278727e-09 -1.1434968e-06 4.63273e-09) triclinic box = (-4.3014828 -2.4834606 -6.7343932) to (4.3014828 2.4834606 6.7343932) with tilt (1.6278727e-09 -1.1434968e-06 4.63273e-09) triclinic box = (-4.3014828 -2.4834606 -6.7360764) to (4.3014828 2.4834606 6.7360764) with tilt (1.6278727e-09 -1.1434968e-06 4.63273e-09) triclinic box = (-4.3014828 -2.4834606 -6.7360764) to (4.3014828 2.4834606 6.7360764) with tilt (1.6282795e-09 -1.1434968e-06 4.63273e-09) triclinic box = (-4.3014828 -2.4834606 -6.7360764) to (4.3014828 2.4834606 6.7360764) with tilt (1.6282795e-09 -1.1437826e-06 4.63273e-09) triclinic box = (-4.3014828 -2.4834606 -6.7360764) to (4.3014828 2.4834606 6.7360764) with tilt (1.6282795e-09 -1.1437826e-06 4.6338879e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30839303 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020086912 estimated relative force accuracy = 6.0491138e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 425 0.0043612798 -10.323623 -4677.2741 -4675.893 -2405.3901 -0.00076886267 0.090962469 -0.00058939397 -238.06841 -4616.1107 -4614.7476 -2373.9355 -0.00075880845 0.089772977 -0.00058168662 Loop time of 6.71e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36132 ave 36132 max 36132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36132 Ave neighs/atom = 602.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3025576189445127184 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3025576189445127184 4.3025576189445127184 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3025576189445127184 4.3025576189445127184 y final -2.4840811888093821125 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3025576189445127184 4.3025576189445127184 y final -2.4840811888093821125 2.4840811888093821125 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3025576189445127184 4.3025576189445127184 y final -2.4840811888093821125 2.4840811888093821125 z final -6.7377595944649142368 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3025576189445127184 4.3025576189445127184 y final -2.4840811888093821125 2.4840811888093821125 z final -6.7377595944649142368 6.7377595944649142368 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3025576189445127184 4.3025576189445127184 y final -2.4840811888093821125 2.4840811888093821125 z final -6.7377595944649142368 6.7377595944649142368 xy final 1.6286864051398751034e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3025576189445127184 4.3025576189445127184 y final -2.4840811888093821125 2.4840811888093821125 z final -6.7377595944649142368 6.7377595944649142368 xy final 1.6286864051398751034e-09 xz final -1.1440684100767684517e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3025576189445127184 4.3025576189445127184 y final -2.4840811888093821125 2.4840811888093821125 z final -6.7377595944649142368 6.7377595944649142368 xy final 1.6286864051398751034e-09 xz final -1.1440684100767684517e-06 yz final 4.6350457682748726576e-09 remap Changing box ... triclinic box = (-4.3025576 -2.4834606 -6.7360764) to (4.3025576 2.4834606 6.7360764) with tilt (1.6282795e-09 -1.1437826e-06 4.6338879e-09) triclinic box = (-4.3025576 -2.4840812 -6.7360764) to (4.3025576 2.4840812 6.7360764) with tilt (1.6282795e-09 -1.1437826e-06 4.6338879e-09) triclinic box = (-4.3025576 -2.4840812 -6.7377596) to (4.3025576 2.4840812 6.7377596) with tilt (1.6282795e-09 -1.1437826e-06 4.6338879e-09) triclinic box = (-4.3025576 -2.4840812 -6.7377596) to (4.3025576 2.4840812 6.7377596) with tilt (1.6286864e-09 -1.1437826e-06 4.6338879e-09) triclinic box = (-4.3025576 -2.4840812 -6.7377596) to (4.3025576 2.4840812 6.7377596) with tilt (1.6286864e-09 -1.1440684e-06 4.6338879e-09) triclinic box = (-4.3025576 -2.4840812 -6.7377596) to (4.3025576 2.4840812 6.7377596) with tilt (1.6286864e-09 -1.1440684e-06 4.6350458e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30838192 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020095332 estimated relative force accuracy = 6.0516497e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 425 0.0067771278 -10.323603 -6676.3588 -6674.9916 -4173.6811 0.0082124035 0.089036936 0.0010707465 -238.06795 -6589.0538 -6587.7045 -4119.103 0.0081050121 0.087872624 0.0010567446 Loop time of 8.12e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36132 ave 36132 max 36132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36132 Ave neighs/atom = 602.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3036324522242876967 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3036324522242876967 4.3036324522242876967 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3036324522242876967 4.3036324522242876967 y final -2.4847017436904232923 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3036324522242876967 4.3036324522242876967 y final -2.4847017436904232923 2.4847017436904232923 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3036324522242876967 4.3036324522242876967 y final -2.4847017436904232923 2.4847017436904232923 z final -6.7394427719803928767 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3036324522242876967 4.3036324522242876967 y final -2.4847017436904232923 2.4847017436904232923 z final -6.7394427719803928767 6.7394427719803928767 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3036324522242876967 4.3036324522242876967 y final -2.4847017436904232923 2.4847017436904232923 z final -6.7394427719803928767 6.7394427719803928767 xy final 1.6290932715913212678e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3036324522242876967 4.3036324522242876967 y final -2.4847017436904232923 2.4847017436904232923 z final -6.7394427719803928767 6.7394427719803928767 xy final 1.6290932715913212678e-09 xz final -1.1443542128272247965e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3036324522242876967 4.3036324522242876967 y final -2.4847017436904232923 2.4847017436904232923 z final -6.7394427719803928767 6.7394427719803928767 xy final 1.6290932715913212678e-09 xz final -1.1443542128272247965e-06 yz final 4.6362036612971734123e-09 remap Changing box ... triclinic box = (-4.3036325 -2.4840812 -6.7377596) to (4.3036325 2.4840812 6.7377596) with tilt (1.6286864e-09 -1.1440684e-06 4.6350458e-09) triclinic box = (-4.3036325 -2.4847017 -6.7377596) to (4.3036325 2.4847017 6.7377596) with tilt (1.6286864e-09 -1.1440684e-06 4.6350458e-09) triclinic box = (-4.3036325 -2.4847017 -6.7394428) to (4.3036325 2.4847017 6.7394428) with tilt (1.6286864e-09 -1.1440684e-06 4.6350458e-09) triclinic box = (-4.3036325 -2.4847017 -6.7394428) to (4.3036325 2.4847017 6.7394428) with tilt (1.6290933e-09 -1.1440684e-06 4.6350458e-09) triclinic box = (-4.3036325 -2.4847017 -6.7394428) to (4.3036325 2.4847017 6.7394428) with tilt (1.6290933e-09 -1.1443542e-06 4.6350458e-09) triclinic box = (-4.3036325 -2.4847017 -6.7394428) to (4.3036325 2.4847017 6.7394428) with tilt (1.6290933e-09 -1.1443542e-06 4.6362037e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30837081 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020103764 estimated relative force accuracy = 6.0541888e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 425 0.0091796119 -10.323571 -8664.8958 -8663.508 -5936.2948 -0.0048220334 0.087657321 0.0030932175 -238.0672 -8551.5873 -8550.2176 -5858.6675 -0.0047589769 0.08651105 0.0030527683 Loop time of 6.72e-07 on 1 procs for 0 steps with 60 atoms 297.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.72e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36132 ave 36132 max 36132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36132 Ave neighs/atom = 602.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3047072855040644512 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3047072855040644512 4.3047072855040644512 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3047072855040644512 4.3047072855040644512 y final -2.4853222985714649163 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3047072855040644512 4.3047072855040644512 y final -2.4853222985714649163 2.4853222985714649163 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3047072855040644512 4.3047072855040644512 y final -2.4853222985714649163 2.4853222985714649163 z final -6.7411259494958724048 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3047072855040644512 4.3047072855040644512 y final -2.4853222985714649163 2.4853222985714649163 z final -6.7411259494958724048 6.7411259494958724048 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3047072855040644512 4.3047072855040644512 y final -2.4853222985714649163 2.4853222985714649163 z final -6.7411259494958724048 6.7411259494958724048 xy final 1.6295001380427678458e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3047072855040644512 4.3047072855040644512 y final -2.4853222985714649163 2.4853222985714649163 z final -6.7411259494958724048 6.7411259494958724048 xy final 1.6295001380427678458e-09 xz final -1.1446400155776811413e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3047072855040644512 4.3047072855040644512 y final -2.4853222985714649163 2.4853222985714649163 z final -6.7411259494958724048 6.7411259494958724048 xy final 1.6295001380427678458e-09 xz final -1.1446400155776811413e-06 yz final 4.6373615543194758214e-09 remap Changing box ... triclinic box = (-4.3047073 -2.4847017 -6.7394428) to (4.3047073 2.4847017 6.7394428) with tilt (1.6290933e-09 -1.1443542e-06 4.6362037e-09) triclinic box = (-4.3047073 -2.4853223 -6.7394428) to (4.3047073 2.4853223 6.7394428) with tilt (1.6290933e-09 -1.1443542e-06 4.6362037e-09) triclinic box = (-4.3047073 -2.4853223 -6.7411259) to (4.3047073 2.4853223 6.7411259) with tilt (1.6290933e-09 -1.1443542e-06 4.6362037e-09) triclinic box = (-4.3047073 -2.4853223 -6.7411259) to (4.3047073 2.4853223 6.7411259) with tilt (1.6295001e-09 -1.1443542e-06 4.6362037e-09) triclinic box = (-4.3047073 -2.4853223 -6.7411259) to (4.3047073 2.4853223 6.7411259) with tilt (1.6295001e-09 -1.14464e-06 4.6362037e-09) triclinic box = (-4.3047073 -2.4853223 -6.7411259) to (4.3047073 2.4853223 6.7411259) with tilt (1.6295001e-09 -1.14464e-06 4.6373616e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3083597 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020112207 estimated relative force accuracy = 6.0567313e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 425 0.011569652 -10.323531 -10643.628 -10642.254 -7690.3789 -0.0046960227 0.0865345 -0.0028997411 -238.06629 -10504.445 -10503.089 -7589.8138 -0.0046346141 0.085402911 -0.002861822 Loop time of 7.81e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36132 ave 36132 max 36132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36132 Ave neighs/atom = 602.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3057821187838412058 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3057821187838412058 4.3057821187838412058 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3057821187838412058 4.3057821187838412058 y final -2.4859428534525069843 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3057821187838412058 4.3057821187838412058 y final -2.4859428534525069843 2.4859428534525069843 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3057821187838412058 4.3057821187838412058 y final -2.4859428534525069843 2.4859428534525069843 z final -6.7428091270113528211 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3057821187838412058 4.3057821187838412058 y final -2.4859428534525069843 2.4859428534525069843 z final -6.7428091270113528211 6.7428091270113528211 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3057821187838412058 4.3057821187838412058 y final -2.4859428534525069843 2.4859428534525069843 z final -6.7428091270113528211 6.7428091270113528211 xy final 1.6299070044942144237e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3057821187838412058 4.3057821187838412058 y final -2.4859428534525069843 2.4859428534525069843 z final -6.7428091270113528211 6.7428091270113528211 xy final 1.6299070044942144237e-09 xz final -1.1449258183281374861e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3057821187838412058 4.3057821187838412058 y final -2.4859428534525069843 2.4859428534525069843 z final -6.7428091270113528211 6.7428091270113528211 xy final 1.6299070044942144237e-09 xz final -1.1449258183281374861e-06 yz final 4.6385194473417782305e-09 remap Changing box ... triclinic box = (-4.3057821 -2.4853223 -6.7411259) to (4.3057821 2.4853223 6.7411259) with tilt (1.6295001e-09 -1.14464e-06 4.6373616e-09) triclinic box = (-4.3057821 -2.4859429 -6.7411259) to (4.3057821 2.4859429 6.7411259) with tilt (1.6295001e-09 -1.14464e-06 4.6373616e-09) triclinic box = (-4.3057821 -2.4859429 -6.7428091) to (4.3057821 2.4859429 6.7428091) with tilt (1.6295001e-09 -1.14464e-06 4.6373616e-09) triclinic box = (-4.3057821 -2.4859429 -6.7428091) to (4.3057821 2.4859429 6.7428091) with tilt (1.629907e-09 -1.14464e-06 4.6373616e-09) triclinic box = (-4.3057821 -2.4859429 -6.7428091) to (4.3057821 2.4859429 6.7428091) with tilt (1.629907e-09 -1.1449258e-06 4.6373616e-09) triclinic box = (-4.3057821 -2.4859429 -6.7428091) to (4.3057821 2.4859429 6.7428091) with tilt (1.629907e-09 -1.1449258e-06 4.6385194e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30834859 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002012066 estimated relative force accuracy = 6.059277e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 425 0.013951781 -10.323477 -12609.529 -12608.173 -9433.8471 -0.0044385421 0.08797271 0.00042563643 -238.06503 -12444.637 -12443.3 -9310.4832 -0.0043805005 0.086822315 0.00042007049 Loop time of 8.02e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36060 ave 36060 max 36060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36060 Ave neighs/atom = 601 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3068569520636170722 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3068569520636170722 4.3068569520636170722 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3068569520636170722 4.3068569520636170722 y final -2.4865634083335481641 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3068569520636170722 4.3068569520636170722 y final -2.4865634083335481641 2.4865634083335481641 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3068569520636170722 4.3068569520636170722 y final -2.4865634083335481641 2.4865634083335481641 z final -6.744492304526831461 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3068569520636170722 4.3068569520636170722 y final -2.4865634083335481641 2.4865634083335481641 z final -6.744492304526831461 6.744492304526831461 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3068569520636170722 4.3068569520636170722 y final -2.4865634083335481641 2.4865634083335481641 z final -6.744492304526831461 6.744492304526831461 xy final 1.6303138709456605881e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3068569520636170722 4.3068569520636170722 y final -2.4865634083335481641 2.4865634083335481641 z final -6.744492304526831461 6.744492304526831461 xy final 1.6303138709456605881e-09 xz final -1.145211621078593831e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3068569520636170722 4.3068569520636170722 y final -2.4865634083335481641 2.4865634083335481641 z final -6.744492304526831461 6.744492304526831461 xy final 1.6303138709456605881e-09 xz final -1.145211621078593831e-06 yz final 4.6396773403640798124e-09 remap Changing box ... triclinic box = (-4.306857 -2.4859429 -6.7428091) to (4.306857 2.4859429 6.7428091) with tilt (1.629907e-09 -1.1449258e-06 4.6385194e-09) triclinic box = (-4.306857 -2.4865634 -6.7428091) to (4.306857 2.4865634 6.7428091) with tilt (1.629907e-09 -1.1449258e-06 4.6385194e-09) triclinic box = (-4.306857 -2.4865634 -6.7444923) to (4.306857 2.4865634 6.7444923) with tilt (1.629907e-09 -1.1449258e-06 4.6385194e-09) triclinic box = (-4.306857 -2.4865634 -6.7444923) to (4.306857 2.4865634 6.7444923) with tilt (1.6303139e-09 -1.1449258e-06 4.6385194e-09) triclinic box = (-4.306857 -2.4865634 -6.7444923) to (4.306857 2.4865634 6.7444923) with tilt (1.6303139e-09 -1.1452116e-06 4.6385194e-09) triclinic box = (-4.306857 -2.4865634 -6.7444923) to (4.306857 2.4865634 6.7444923) with tilt (1.6303139e-09 -1.1452116e-06 4.6396773e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30833749 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020129124 estimated relative force accuracy = 6.061826e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 425 0.016324774 -10.323428 -14568.016 -14566.651 -11169.973 -0.0012376981 0.083566393 -0.0058602082 -238.0639 -14377.514 -14376.167 -11023.906 -0.001221513 0.082473617 -0.0057835758 Loop time of 7.41e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36060 ave 36060 max 36060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36060 Ave neighs/atom = 601 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3079317853433938268 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3079317853433938268 4.3079317853433938268 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3079317853433938268 4.3079317853433938268 y final -2.487183963214589788 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3079317853433938268 4.3079317853433938268 y final -2.487183963214589788 2.487183963214589788 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3079317853433938268 4.3079317853433938268 y final -2.487183963214589788 2.487183963214589788 z final -6.7461754820423118773 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3079317853433938268 4.3079317853433938268 y final -2.487183963214589788 2.487183963214589788 z final -6.7461754820423118773 6.7461754820423118773 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3079317853433938268 4.3079317853433938268 y final -2.487183963214589788 2.487183963214589788 z final -6.7461754820423118773 6.7461754820423118773 xy final 1.6307207373971071661e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3079317853433938268 4.3079317853433938268 y final -2.487183963214589788 2.487183963214589788 z final -6.7461754820423118773 6.7461754820423118773 xy final 1.6307207373971071661e-09 xz final -1.1454974238290501758e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3079317853433938268 4.3079317853433938268 y final -2.487183963214589788 2.487183963214589788 z final -6.7461754820423118773 6.7461754820423118773 xy final 1.6307207373971071661e-09 xz final -1.1454974238290501758e-06 yz final 4.6408352333863822215e-09 remap Changing box ... triclinic box = (-4.3079318 -2.4865634 -6.7444923) to (4.3079318 2.4865634 6.7444923) with tilt (1.6303139e-09 -1.1452116e-06 4.6396773e-09) triclinic box = (-4.3079318 -2.487184 -6.7444923) to (4.3079318 2.487184 6.7444923) with tilt (1.6303139e-09 -1.1452116e-06 4.6396773e-09) triclinic box = (-4.3079318 -2.487184 -6.7461755) to (4.3079318 2.487184 6.7461755) with tilt (1.6303139e-09 -1.1452116e-06 4.6396773e-09) triclinic box = (-4.3079318 -2.487184 -6.7461755) to (4.3079318 2.487184 6.7461755) with tilt (1.6307207e-09 -1.1452116e-06 4.6396773e-09) triclinic box = (-4.3079318 -2.487184 -6.7461755) to (4.3079318 2.487184 6.7461755) with tilt (1.6307207e-09 -1.1454974e-06 4.6396773e-09) triclinic box = (-4.3079318 -2.487184 -6.7461755) to (4.3079318 2.487184 6.7461755) with tilt (1.6307207e-09 -1.1454974e-06 4.6408352e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30832638 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020137599 estimated relative force accuracy = 6.0643783e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 425 0.018686691 -10.32336 -16516.134 -16514.778 -12896.785 -0.0039851486 0.077694575 -0.0016742601 -238.06234 -16300.157 -16298.819 -12728.137 -0.0039330359 0.076678584 -0.0016523662 Loop time of 8.31e-07 on 1 procs for 0 steps with 60 atoms 120.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.31e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35988 ave 35988 max 35988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35988 Ave neighs/atom = 599.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3090066186231705814 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3090066186231705814 4.3090066186231705814 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3090066186231705814 4.3090066186231705814 y final -2.487804518095631412 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3090066186231705814 4.3090066186231705814 y final -2.487804518095631412 2.487804518095631412 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3090066186231705814 4.3090066186231705814 y final -2.487804518095631412 2.487804518095631412 z final -6.7478586595577922935 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3090066186231705814 4.3090066186231705814 y final -2.487804518095631412 2.487804518095631412 z final -6.7478586595577922935 6.7478586595577922935 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3090066186231705814 4.3090066186231705814 y final -2.487804518095631412 2.487804518095631412 z final -6.7478586595577922935 6.7478586595577922935 xy final 1.6311276038485535373e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3090066186231705814 4.3090066186231705814 y final -2.487804518095631412 2.487804518095631412 z final -6.7478586595577922935 6.7478586595577922935 xy final 1.6311276038485535373e-09 xz final -1.1457832265795067324e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3090066186231705814 4.3090066186231705814 y final -2.487804518095631412 2.487804518095631412 z final -6.7478586595577922935 6.7478586595577922935 xy final 1.6311276038485535373e-09 xz final -1.1457832265795067324e-06 yz final 4.6419931264086846306e-09 remap Changing box ... triclinic box = (-4.3090066 -2.487184 -6.7461755) to (4.3090066 2.487184 6.7461755) with tilt (1.6307207e-09 -1.1454974e-06 4.6408352e-09) triclinic box = (-4.3090066 -2.4878045 -6.7461755) to (4.3090066 2.4878045 6.7461755) with tilt (1.6307207e-09 -1.1454974e-06 4.6408352e-09) triclinic box = (-4.3090066 -2.4878045 -6.7478587) to (4.3090066 2.4878045 6.7478587) with tilt (1.6307207e-09 -1.1454974e-06 4.6408352e-09) triclinic box = (-4.3090066 -2.4878045 -6.7478587) to (4.3090066 2.4878045 6.7478587) with tilt (1.6311276e-09 -1.1454974e-06 4.6408352e-09) triclinic box = (-4.3090066 -2.4878045 -6.7478587) to (4.3090066 2.4878045 6.7478587) with tilt (1.6311276e-09 -1.1457832e-06 4.6408352e-09) triclinic box = (-4.3090066 -2.4878045 -6.7478587) to (4.3090066 2.4878045 6.7478587) with tilt (1.6311276e-09 -1.1457832e-06 4.6419931e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30831527 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020146086 estimated relative force accuracy = 6.0669338e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 425 0.021034333 -10.32328 -18453.789 -18452.409 -14609.303 0.00022589277 0.077501334 -0.0062554744 -238.06049 -18212.473 -18211.112 -14418.261 0.00022293883 0.076487869 -0.0061736733 Loop time of 8.11e-07 on 1 procs for 0 steps with 60 atoms 246.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.11e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35988 ave 35988 max 35988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35988 Ave neighs/atom = 599.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3100814519029464478 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3100814519029464478 4.3100814519029464478 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3100814519029464478 4.3100814519029464478 y final -2.4884250729766725918 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3100814519029464478 4.3100814519029464478 y final -2.4884250729766725918 2.4884250729766725918 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3100814519029464478 4.3100814519029464478 y final -2.4884250729766725918 2.4884250729766725918 z final -6.7495418370732709334 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3100814519029464478 4.3100814519029464478 y final -2.4884250729766725918 2.4884250729766725918 z final -6.7495418370732709334 6.7495418370732709334 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3100814519029464478 4.3100814519029464478 y final -2.4884250729766725918 2.4884250729766725918 z final -6.7495418370732709334 6.7495418370732709334 xy final 1.6315344702999997016e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3100814519029464478 4.3100814519029464478 y final -2.4884250729766725918 2.4884250729766725918 z final -6.7495418370732709334 6.7495418370732709334 xy final 1.6315344702999997016e-09 xz final -1.1460690293299628654e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3100814519029464478 4.3100814519029464478 y final -2.4884250729766725918 2.4884250729766725918 z final -6.7495418370732709334 6.7495418370732709334 xy final 1.6315344702999997016e-09 xz final -1.1460690293299628654e-06 yz final 4.6431510194309862125e-09 remap Changing box ... triclinic box = (-4.3100815 -2.4878045 -6.7478587) to (4.3100815 2.4878045 6.7478587) with tilt (1.6311276e-09 -1.1457832e-06 4.6419931e-09) triclinic box = (-4.3100815 -2.4884251 -6.7478587) to (4.3100815 2.4884251 6.7478587) with tilt (1.6311276e-09 -1.1457832e-06 4.6419931e-09) triclinic box = (-4.3100815 -2.4884251 -6.7495418) to (4.3100815 2.4884251 6.7495418) with tilt (1.6311276e-09 -1.1457832e-06 4.6419931e-09) triclinic box = (-4.3100815 -2.4884251 -6.7495418) to (4.3100815 2.4884251 6.7495418) with tilt (1.6315345e-09 -1.1457832e-06 4.6419931e-09) triclinic box = (-4.3100815 -2.4884251 -6.7495418) to (4.3100815 2.4884251 6.7495418) with tilt (1.6315345e-09 -1.146069e-06 4.6419931e-09) triclinic box = (-4.3100815 -2.4884251 -6.7495418) to (4.3100815 2.4884251 6.7495418) with tilt (1.6315345e-09 -1.146069e-06 4.643151e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30830416 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020154583 estimated relative force accuracy = 6.0694927e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 425 0.023379208 -10.323195 -20381.085 -20379.716 -16318.049 0.0011469927 0.082816048 6.2910541e-05 -238.05854 -20114.567 -20113.216 -16104.662 0.0011319938 0.081733085 6.2087876e-05 Loop time of 8.42e-07 on 1 procs for 0 steps with 60 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35988 ave 35988 max 35988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35988 Ave neighs/atom = 599.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3111562851827223142 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3111562851827223142 4.3111562851827223142 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3111562851827223142 4.3111562851827223142 y final -2.4890456278577146598 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3111562851827223142 4.3111562851827223142 y final -2.4890456278577146598 2.4890456278577146598 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3111562851827223142 4.3111562851827223142 y final -2.4890456278577146598 2.4890456278577146598 z final -6.7512250145887504615 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3111562851827223142 4.3111562851827223142 y final -2.4890456278577146598 2.4890456278577146598 z final -6.7512250145887504615 6.7512250145887504615 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3111562851827223142 4.3111562851827223142 y final -2.4890456278577146598 2.4890456278577146598 z final -6.7512250145887504615 6.7512250145887504615 xy final 1.6319413367514462796e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3111562851827223142 4.3111562851827223142 y final -2.4890456278577146598 2.4890456278577146598 z final -6.7512250145887504615 6.7512250145887504615 xy final 1.6319413367514462796e-09 xz final -1.1463548320804192103e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3111562851827223142 4.3111562851827223142 y final -2.4890456278577146598 2.4890456278577146598 z final -6.7512250145887504615 6.7512250145887504615 xy final 1.6319413367514462796e-09 xz final -1.1463548320804192103e-06 yz final 4.6443089124532886216e-09 remap Changing box ... triclinic box = (-4.3111563 -2.4884251 -6.7495418) to (4.3111563 2.4884251 6.7495418) with tilt (1.6315345e-09 -1.146069e-06 4.643151e-09) triclinic box = (-4.3111563 -2.4890456 -6.7495418) to (4.3111563 2.4890456 6.7495418) with tilt (1.6315345e-09 -1.146069e-06 4.643151e-09) triclinic box = (-4.3111563 -2.4890456 -6.751225) to (4.3111563 2.4890456 6.751225) with tilt (1.6315345e-09 -1.146069e-06 4.643151e-09) triclinic box = (-4.3111563 -2.4890456 -6.751225) to (4.3111563 2.4890456 6.751225) with tilt (1.6319413e-09 -1.146069e-06 4.643151e-09) triclinic box = (-4.3111563 -2.4890456 -6.751225) to (4.3111563 2.4890456 6.751225) with tilt (1.6319413e-09 -1.1463548e-06 4.643151e-09) triclinic box = (-4.3111563 -2.4890456 -6.751225) to (4.3111563 2.4890456 6.751225) with tilt (1.6319413e-09 -1.1463548e-06 4.6443089e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30829306 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002016309 estimated relative force accuracy = 6.0720548e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 425 0.025712381 -10.323113 -22299.982 -22298.614 -18018.176 0.0042968665 0.075100066 0.0053050282 -238.05665 -22008.371 -22007.021 -17782.557 0.0042406775 0.074118002 0.0052356558 Loop time of 6.51e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35988 ave 35988 max 35988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35988 Ave neighs/atom = 599.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3122311184624981806 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3122311184624981806 4.3122311184624981806 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3122311184624981806 4.3122311184624981806 y final -2.4896661827387558397 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3122311184624981806 4.3122311184624981806 y final -2.4896661827387558397 2.4896661827387558397 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3122311184624981806 4.3122311184624981806 y final -2.4896661827387558397 2.4896661827387558397 z final -6.7529081921042291015 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3122311184624981806 4.3122311184624981806 y final -2.4896661827387558397 2.4896661827387558397 z final -6.7529081921042291015 6.7529081921042291015 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3122311184624981806 4.3122311184624981806 y final -2.4896661827387558397 2.4896661827387558397 z final -6.7529081921042291015 6.7529081921042291015 xy final 1.632348203202892444e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3122311184624981806 4.3122311184624981806 y final -2.4896661827387558397 2.4896661827387558397 z final -6.7529081921042291015 6.7529081921042291015 xy final 1.632348203202892444e-09 xz final -1.1466406348308755551e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3122311184624981806 4.3122311184624981806 y final -2.4896661827387558397 2.4896661827387558397 z final -6.7529081921042291015 6.7529081921042291015 xy final 1.632348203202892444e-09 xz final -1.1466406348308755551e-06 yz final 4.6454668054755893763e-09 remap Changing box ... triclinic box = (-4.3122311 -2.4890456 -6.751225) to (4.3122311 2.4890456 6.751225) with tilt (1.6319413e-09 -1.1463548e-06 4.6443089e-09) triclinic box = (-4.3122311 -2.4896662 -6.751225) to (4.3122311 2.4896662 6.751225) with tilt (1.6319413e-09 -1.1463548e-06 4.6443089e-09) triclinic box = (-4.3122311 -2.4896662 -6.7529082) to (4.3122311 2.4896662 6.7529082) with tilt (1.6319413e-09 -1.1463548e-06 4.6443089e-09) triclinic box = (-4.3122311 -2.4896662 -6.7529082) to (4.3122311 2.4896662 6.7529082) with tilt (1.6323482e-09 -1.1463548e-06 4.6443089e-09) triclinic box = (-4.3122311 -2.4896662 -6.7529082) to (4.3122311 2.4896662 6.7529082) with tilt (1.6323482e-09 -1.1466406e-06 4.6443089e-09) triclinic box = (-4.3122311 -2.4896662 -6.7529082) to (4.3122311 2.4896662 6.7529082) with tilt (1.6323482e-09 -1.1466406e-06 4.6454668e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30828195 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020171609 estimated relative force accuracy = 6.0746202e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 425 0.028034211 -10.323012 -24208.039 -24206.67 -19709.174 0.00038960733 0.079820167 -0.0020574196 -238.05431 -23891.477 -23890.126 -19451.442 0.00038451254 0.07877638 -0.0020305152 Loop time of 6.71e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35988 ave 35988 max 35988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35988 Ave neighs/atom = 599.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3133059517422749352 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3133059517422749352 4.3133059517422749352 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3133059517422749352 4.3133059517422749352 y final -2.4902867376197974636 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3133059517422749352 4.3133059517422749352 y final -2.4902867376197974636 2.4902867376197974636 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3133059517422749352 4.3133059517422749352 y final -2.4902867376197974636 2.4902867376197974636 z final -6.7545913696197095177 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3133059517422749352 4.3133059517422749352 y final -2.4902867376197974636 2.4902867376197974636 z final -6.7545913696197095177 6.7545913696197095177 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3133059517422749352 4.3133059517422749352 y final -2.4902867376197974636 2.4902867376197974636 z final -6.7545913696197095177 6.7545913696197095177 xy final 1.632755069654339022e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3133059517422749352 4.3133059517422749352 y final -2.4902867376197974636 2.4902867376197974636 z final -6.7545913696197095177 6.7545913696197095177 xy final 1.632755069654339022e-09 xz final -1.1469264375813318999e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3133059517422749352 4.3133059517422749352 y final -2.4902867376197974636 2.4902867376197974636 z final -6.7545913696197095177 6.7545913696197095177 xy final 1.632755069654339022e-09 xz final -1.1469264375813318999e-06 yz final 4.6466246984978917854e-09 remap Changing box ... triclinic box = (-4.313306 -2.4896662 -6.7529082) to (4.313306 2.4896662 6.7529082) with tilt (1.6323482e-09 -1.1466406e-06 4.6454668e-09) triclinic box = (-4.313306 -2.4902867 -6.7529082) to (4.313306 2.4902867 6.7529082) with tilt (1.6323482e-09 -1.1466406e-06 4.6454668e-09) triclinic box = (-4.313306 -2.4902867 -6.7545914) to (4.313306 2.4902867 6.7545914) with tilt (1.6323482e-09 -1.1466406e-06 4.6454668e-09) triclinic box = (-4.313306 -2.4902867 -6.7545914) to (4.313306 2.4902867 6.7545914) with tilt (1.6327551e-09 -1.1466406e-06 4.6454668e-09) triclinic box = (-4.313306 -2.4902867 -6.7545914) to (4.313306 2.4902867 6.7545914) with tilt (1.6327551e-09 -1.1469264e-06 4.6454668e-09) triclinic box = (-4.313306 -2.4902867 -6.7545914) to (4.313306 2.4902867 6.7545914) with tilt (1.6327551e-09 -1.1469264e-06 4.6466247e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30827084 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020180139 estimated relative force accuracy = 6.0771889e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 425 0.0303473 -10.322899 -26105.116 -26103.767 -21390.643 0.0084566669 0.074202895 -0.0049414078 -238.0517 -25763.746 -25762.415 -21110.923 0.0083460813 0.073232563 -0.0048767904 Loop time of 6.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35916 ave 35916 max 35916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35916 Ave neighs/atom = 598.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3143807850220516897 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3143807850220516897 4.3143807850220516897 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3143807850220516897 4.3143807850220516897 y final -2.4909072925008390875 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3143807850220516897 4.3143807850220516897 y final -2.4909072925008390875 2.4909072925008390875 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3143807850220516897 4.3143807850220516897 y final -2.4909072925008390875 2.4909072925008390875 z final -6.756274547135189934 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3143807850220516897 4.3143807850220516897 y final -2.4909072925008390875 2.4909072925008390875 z final -6.756274547135189934 6.756274547135189934 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3143807850220516897 4.3143807850220516897 y final -2.4909072925008390875 2.4909072925008390875 z final -6.756274547135189934 6.756274547135189934 xy final 1.6331619361057853931e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3143807850220516897 4.3143807850220516897 y final -2.4909072925008390875 2.4909072925008390875 z final -6.756274547135189934 6.756274547135189934 xy final 1.6331619361057853931e-09 xz final -1.1472122403317884565e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3143807850220516897 4.3143807850220516897 y final -2.4909072925008390875 2.4909072925008390875 z final -6.756274547135189934 6.756274547135189934 xy final 1.6331619361057853931e-09 xz final -1.1472122403317884565e-06 yz final 4.6477825915201941944e-09 remap Changing box ... triclinic box = (-4.3143808 -2.4902867 -6.7545914) to (4.3143808 2.4902867 6.7545914) with tilt (1.6327551e-09 -1.1469264e-06 4.6466247e-09) triclinic box = (-4.3143808 -2.4909073 -6.7545914) to (4.3143808 2.4909073 6.7545914) with tilt (1.6327551e-09 -1.1469264e-06 4.6466247e-09) triclinic box = (-4.3143808 -2.4909073 -6.7562745) to (4.3143808 2.4909073 6.7562745) with tilt (1.6327551e-09 -1.1469264e-06 4.6466247e-09) triclinic box = (-4.3143808 -2.4909073 -6.7562745) to (4.3143808 2.4909073 6.7562745) with tilt (1.6331619e-09 -1.1469264e-06 4.6466247e-09) triclinic box = (-4.3143808 -2.4909073 -6.7562745) to (4.3143808 2.4909073 6.7562745) with tilt (1.6331619e-09 -1.1472122e-06 4.6466247e-09) triclinic box = (-4.3143808 -2.4909073 -6.7562745) to (4.3143808 2.4909073 6.7562745) with tilt (1.6331619e-09 -1.1472122e-06 4.6477826e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30825974 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020188679 estimated relative force accuracy = 6.0797608e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 425 0.032653008 -10.322789 -27993.831 -27992.464 -23065.048 0.0041345112 0.072486291 0.0026830809 -238.04917 -27627.763 -27626.414 -22763.432 0.0040804453 0.071538407 0.002647995 Loop time of 7.02e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35916 ave 35916 max 35916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35916 Ave neighs/atom = 598.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3154556183018275561 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3154556183018275561 4.3154556183018275561 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3154556183018275561 4.3154556183018275561 y final -2.4915278473818807115 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3154556183018275561 4.3154556183018275561 y final -2.4915278473818807115 2.4915278473818807115 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3154556183018275561 4.3154556183018275561 y final -2.4915278473818807115 2.4915278473818807115 z final -6.7579577246506685739 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3154556183018275561 4.3154556183018275561 y final -2.4915278473818807115 2.4915278473818807115 z final -6.7579577246506685739 6.7579577246506685739 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3154556183018275561 4.3154556183018275561 y final -2.4915278473818807115 2.4915278473818807115 z final -6.7579577246506685739 6.7579577246506685739 xy final 1.6335688025572315575e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3154556183018275561 4.3154556183018275561 y final -2.4915278473818807115 2.4915278473818807115 z final -6.7579577246506685739 6.7579577246506685739 xy final 1.6335688025572315575e-09 xz final -1.1474980430822445896e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3154556183018275561 4.3154556183018275561 y final -2.4915278473818807115 2.4915278473818807115 z final -6.7579577246506685739 6.7579577246506685739 xy final 1.6335688025572315575e-09 xz final -1.1474980430822445896e-06 yz final 4.6489404845424957763e-09 remap Changing box ... triclinic box = (-4.3154556 -2.4909073 -6.7562745) to (4.3154556 2.4909073 6.7562745) with tilt (1.6331619e-09 -1.1472122e-06 4.6477826e-09) triclinic box = (-4.3154556 -2.4915278 -6.7562745) to (4.3154556 2.4915278 6.7562745) with tilt (1.6331619e-09 -1.1472122e-06 4.6477826e-09) triclinic box = (-4.3154556 -2.4915278 -6.7579577) to (4.3154556 2.4915278 6.7579577) with tilt (1.6331619e-09 -1.1472122e-06 4.6477826e-09) triclinic box = (-4.3154556 -2.4915278 -6.7579577) to (4.3154556 2.4915278 6.7579577) with tilt (1.6335688e-09 -1.1472122e-06 4.6477826e-09) triclinic box = (-4.3154556 -2.4915278 -6.7579577) to (4.3154556 2.4915278 6.7579577) with tilt (1.6335688e-09 -1.147498e-06 4.6477826e-09) triclinic box = (-4.3154556 -2.4915278 -6.7579577) to (4.3154556 2.4915278 6.7579577) with tilt (1.6335688e-09 -1.147498e-06 4.6489405e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30639418 grid = 15 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023228697 estimated relative force accuracy = 6.9952532e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16632 4320 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.77 | 7.77 | 7.77 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 425 0.034945642 -10.32267 -29872.196 -29870.87 -24729.689 0.00075839503 0.072761287 -0.0017166805 -238.04642 -29481.565 -29480.256 -24406.306 0.0007484777 0.071809807 -0.001694232 Loop time of 7.52e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35916 ave 35916 max 35916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35916 Ave neighs/atom = 598.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3165304515816043107 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3165304515816043107 4.3165304515816043107 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3165304515816043107 4.3165304515816043107 y final -2.4921484022629223354 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3165304515816043107 4.3165304515816043107 y final -2.4921484022629223354 2.4921484022629223354 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3165304515816043107 4.3165304515816043107 y final -2.4921484022629223354 2.4921484022629223354 z final -6.7596409021661489902 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3165304515816043107 4.3165304515816043107 y final -2.4921484022629223354 2.4921484022629223354 z final -6.7596409021661489902 6.7596409021661489902 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3165304515816043107 4.3165304515816043107 y final -2.4921484022629223354 2.4921484022629223354 z final -6.7596409021661489902 6.7596409021661489902 xy final 1.6339756690086781355e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3165304515816043107 4.3165304515816043107 y final -2.4921484022629223354 2.4921484022629223354 z final -6.7596409021661489902 6.7596409021661489902 xy final 1.6339756690086781355e-09 xz final -1.1477838458327009344e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3165304515816043107 4.3165304515816043107 y final -2.4921484022629223354 2.4921484022629223354 z final -6.7596409021661489902 6.7596409021661489902 xy final 1.6339756690086781355e-09 xz final -1.1477838458327009344e-06 yz final 4.6500983775647981854e-09 remap Changing box ... triclinic box = (-4.3165305 -2.4915278 -6.7579577) to (4.3165305 2.4915278 6.7579577) with tilt (1.6335688e-09 -1.147498e-06 4.6489405e-09) triclinic box = (-4.3165305 -2.4921484 -6.7579577) to (4.3165305 2.4921484 6.7579577) with tilt (1.6335688e-09 -1.147498e-06 4.6489405e-09) triclinic box = (-4.3165305 -2.4921484 -6.7596409) to (4.3165305 2.4921484 6.7596409) with tilt (1.6335688e-09 -1.147498e-06 4.6489405e-09) triclinic box = (-4.3165305 -2.4921484 -6.7596409) to (4.3165305 2.4921484 6.7596409) with tilt (1.6339757e-09 -1.147498e-06 4.6489405e-09) triclinic box = (-4.3165305 -2.4921484 -6.7596409) to (4.3165305 2.4921484 6.7596409) with tilt (1.6339757e-09 -1.1477838e-06 4.6489405e-09) triclinic box = (-4.3165305 -2.4921484 -6.7596409) to (4.3165305 2.4921484 6.7596409) with tilt (1.6339757e-09 -1.1477838e-06 4.6500984e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30823752 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020205793 estimated relative force accuracy = 6.0849145e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 425 0.037232604 -10.322536 -31741.562 -31740.209 -26385.445 -0.0020730951 0.074480312 -0.0038356691 -238.04333 -31326.486 -31325.151 -26040.41 -0.0020459858 0.073506353 -0.0037855111 Loop time of 6.82e-07 on 1 procs for 0 steps with 60 atoms 146.6% 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 | | 6.82e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4949 ave 4949 max 4949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35916 ave 35916 max 35916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35916 Ave neighs/atom = 598.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3176052848613810653 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3176052848613810653 4.3176052848613810653 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3176052848613810653 4.3176052848613810653 y final -2.4927689571439639593 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3176052848613810653 4.3176052848613810653 y final -2.4927689571439639593 2.4927689571439639593 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3176052848613810653 4.3176052848613810653 y final -2.4927689571439639593 2.4927689571439639593 z final -6.7613240796816285183 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3176052848613810653 4.3176052848613810653 y final -2.4927689571439639593 2.4927689571439639593 z final -6.7613240796816285183 6.7613240796816285183 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3176052848613810653 4.3176052848613810653 y final -2.4927689571439639593 2.4927689571439639593 z final -6.7613240796816285183 6.7613240796816285183 xy final 1.6343825354601247135e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3176052848613810653 4.3176052848613810653 y final -2.4927689571439639593 2.4927689571439639593 z final -6.7613240796816285183 6.7613240796816285183 xy final 1.6343825354601247135e-09 xz final -1.148069648583157491e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3176052848613810653 4.3176052848613810653 y final -2.4927689571439639593 2.4927689571439639593 z final -6.7613240796816285183 6.7613240796816285183 xy final 1.6343825354601247135e-09 xz final -1.148069648583157491e-06 yz final 4.6512562705871005945e-09 remap Changing box ... triclinic box = (-4.3176053 -2.4921484 -6.7596409) to (4.3176053 2.4921484 6.7596409) with tilt (1.6339757e-09 -1.1477838e-06 4.6500984e-09) triclinic box = (-4.3176053 -2.492769 -6.7596409) to (4.3176053 2.492769 6.7596409) with tilt (1.6339757e-09 -1.1477838e-06 4.6500984e-09) triclinic box = (-4.3176053 -2.492769 -6.7613241) to (4.3176053 2.492769 6.7613241) with tilt (1.6339757e-09 -1.1477838e-06 4.6500984e-09) triclinic box = (-4.3176053 -2.492769 -6.7613241) to (4.3176053 2.492769 6.7613241) with tilt (1.6343825e-09 -1.1477838e-06 4.6500984e-09) triclinic box = (-4.3176053 -2.492769 -6.7613241) to (4.3176053 2.492769 6.7613241) with tilt (1.6343825e-09 -1.1480696e-06 4.6500984e-09) triclinic box = (-4.3176053 -2.492769 -6.7613241) to (4.3176053 2.492769 6.7613241) with tilt (1.6343825e-09 -1.1480696e-06 4.6512563e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30822642 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020214366 estimated relative force accuracy = 6.0874963e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 425 0.039504899 -10.32239 -33599.371 -33598.045 -28032.524 -0.0010285205 0.062804415 0.0024616937 -238.03997 -33160.001 -33158.692 -27665.95 -0.0010150708 0.061983138 0.0024295028 Loop time of 7.32e-07 on 1 procs for 0 steps with 60 atoms 273.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.32e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4949 ave 4949 max 4949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35916 ave 35916 max 35916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35916 Ave neighs/atom = 598.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3186801181411560435 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3186801181411560435 4.3186801181411560435 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3186801181411560435 4.3186801181411560435 y final -2.4933895120250051392 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3186801181411560435 4.3186801181411560435 y final -2.4933895120250051392 2.4933895120250051392 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3186801181411560435 4.3186801181411560435 y final -2.4933895120250051392 2.4933895120250051392 z final -6.7630072571971071582 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3186801181411560435 4.3186801181411560435 y final -2.4933895120250051392 2.4933895120250051392 z final -6.7630072571971071582 6.7630072571971071582 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3186801181411560435 4.3186801181411560435 y final -2.4933895120250051392 2.4933895120250051392 z final -6.7630072571971071582 6.7630072571971071582 xy final 1.6347894019115708779e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3186801181411560435 4.3186801181411560435 y final -2.4933895120250051392 2.4933895120250051392 z final -6.7630072571971071582 6.7630072571971071582 xy final 1.6347894019115708779e-09 xz final -1.148355451333613624e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3186801181411560435 4.3186801181411560435 y final -2.4933895120250051392 2.4933895120250051392 z final -6.7630072571971071582 6.7630072571971071582 xy final 1.6347894019115708779e-09 xz final -1.148355451333613624e-06 yz final 4.6524141636094021764e-09 remap Changing box ... triclinic box = (-4.3186801 -2.492769 -6.7613241) to (4.3186801 2.492769 6.7613241) with tilt (1.6343825e-09 -1.1480696e-06 4.6512563e-09) triclinic box = (-4.3186801 -2.4933895 -6.7613241) to (4.3186801 2.4933895 6.7613241) with tilt (1.6343825e-09 -1.1480696e-06 4.6512563e-09) triclinic box = (-4.3186801 -2.4933895 -6.7630073) to (4.3186801 2.4933895 6.7630073) with tilt (1.6343825e-09 -1.1480696e-06 4.6512563e-09) triclinic box = (-4.3186801 -2.4933895 -6.7630073) to (4.3186801 2.4933895 6.7630073) with tilt (1.6347894e-09 -1.1480696e-06 4.6512563e-09) triclinic box = (-4.3186801 -2.4933895 -6.7630073) to (4.3186801 2.4933895 6.7630073) with tilt (1.6347894e-09 -1.1483555e-06 4.6512563e-09) triclinic box = (-4.3186801 -2.4933895 -6.7630073) to (4.3186801 2.4933895 6.7630073) with tilt (1.6347894e-09 -1.1483555e-06 4.6524142e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30821531 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002022295 estimated relative force accuracy = 6.0900813e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 425 0.041771187 -10.322249 -35449.452 -35448.106 -29671.783 0.0088065374 0.071214978 0.0015743589 -238.03671 -34985.889 -34984.561 -29283.773 0.0086913766 0.070283718 0.0015537715 Loop time of 7.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4949 ave 4949 max 4949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35916 ave 35916 max 35916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35916 Ave neighs/atom = 598.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3197549514209327981 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3197549514209327981 4.3197549514209327981 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3197549514209327981 4.3197549514209327981 y final -2.4940100669060472072 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3197549514209327981 4.3197549514209327981 y final -2.4940100669060472072 2.4940100669060472072 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3197549514209327981 4.3197549514209327981 y final -2.4940100669060472072 2.4940100669060472072 z final -6.7646904347125875745 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3197549514209327981 4.3197549514209327981 y final -2.4940100669060472072 2.4940100669060472072 z final -6.7646904347125875745 6.7646904347125875745 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3197549514209327981 4.3197549514209327981 y final -2.4940100669060472072 2.4940100669060472072 z final -6.7646904347125875745 6.7646904347125875745 xy final 1.635196268363017249e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3197549514209327981 4.3197549514209327981 y final -2.4940100669060472072 2.4940100669060472072 z final -6.7646904347125875745 6.7646904347125875745 xy final 1.635196268363017249e-09 xz final -1.1486412540840701806e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3197549514209327981 4.3197549514209327981 y final -2.4940100669060472072 2.4940100669060472072 z final -6.7646904347125875745 6.7646904347125875745 xy final 1.635196268363017249e-09 xz final -1.1486412540840701806e-06 yz final 4.6535720566317045855e-09 remap Changing box ... triclinic box = (-4.319755 -2.4933895 -6.7630073) to (4.319755 2.4933895 6.7630073) with tilt (1.6347894e-09 -1.1483555e-06 4.6524142e-09) triclinic box = (-4.319755 -2.4940101 -6.7630073) to (4.319755 2.4940101 6.7630073) with tilt (1.6347894e-09 -1.1483555e-06 4.6524142e-09) triclinic box = (-4.319755 -2.4940101 -6.7646904) to (4.319755 2.4940101 6.7646904) with tilt (1.6347894e-09 -1.1483555e-06 4.6524142e-09) triclinic box = (-4.319755 -2.4940101 -6.7646904) to (4.319755 2.4940101 6.7646904) with tilt (1.6351963e-09 -1.1483555e-06 4.6524142e-09) triclinic box = (-4.319755 -2.4940101 -6.7646904) to (4.319755 2.4940101 6.7646904) with tilt (1.6351963e-09 -1.1486413e-06 4.6524142e-09) triclinic box = (-4.319755 -2.4940101 -6.7646904) to (4.319755 2.4940101 6.7646904) with tilt (1.6351963e-09 -1.1486413e-06 4.6535721e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30820421 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020231545 estimated relative force accuracy = 6.0926696e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 425 0.044028017 -10.322097 -37289.451 -37288.111 -31302.247 -0.0050695233 0.071304297 -0.00019154713 -238.0332 -36801.827 -36800.505 -30892.916 -0.0050032305 0.070371869 -0.00018904232 Loop time of 6.71e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4949 ave 4949 max 4949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35916 ave 35916 max 35916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35916 Ave neighs/atom = 598.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3208297847007086645 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3208297847007086645 4.3208297847007086645 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3208297847007086645 4.3208297847007086645 y final -2.494630621787088387 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3208297847007086645 4.3208297847007086645 y final -2.494630621787088387 2.494630621787088387 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3208297847007086645 4.3208297847007086645 y final -2.494630621787088387 2.494630621787088387 z final -6.7663736122280662144 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3208297847007086645 4.3208297847007086645 y final -2.494630621787088387 2.494630621787088387 z final -6.7663736122280662144 6.7663736122280662144 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3208297847007086645 4.3208297847007086645 y final -2.494630621787088387 2.494630621787088387 z final -6.7663736122280662144 6.7663736122280662144 xy final 1.6356031348144634134e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3208297847007086645 4.3208297847007086645 y final -2.494630621787088387 2.494630621787088387 z final -6.7663736122280662144 6.7663736122280662144 xy final 1.6356031348144634134e-09 xz final -1.1489270568345263137e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.3208297847007086645 4.3208297847007086645 y final -2.494630621787088387 2.494630621787088387 z final -6.7663736122280662144 6.7663736122280662144 xy final 1.6356031348144634134e-09 xz final -1.1489270568345263137e-06 yz final 4.6547299496540053402e-09 remap Changing box ... triclinic box = (-4.3208298 -2.4940101 -6.7646904) to (4.3208298 2.4940101 6.7646904) with tilt (1.6351963e-09 -1.1486413e-06 4.6535721e-09) triclinic box = (-4.3208298 -2.4946306 -6.7646904) to (4.3208298 2.4946306 6.7646904) with tilt (1.6351963e-09 -1.1486413e-06 4.6535721e-09) triclinic box = (-4.3208298 -2.4946306 -6.7663736) to (4.3208298 2.4946306 6.7663736) with tilt (1.6351963e-09 -1.1486413e-06 4.6535721e-09) triclinic box = (-4.3208298 -2.4946306 -6.7663736) to (4.3208298 2.4946306 6.7663736) with tilt (1.6356031e-09 -1.1486413e-06 4.6535721e-09) triclinic box = (-4.3208298 -2.4946306 -6.7663736) to (4.3208298 2.4946306 6.7663736) with tilt (1.6356031e-09 -1.1489271e-06 4.6535721e-09) triclinic box = (-4.3208298 -2.4946306 -6.7663736) to (4.3208298 2.4946306 6.7663736) with tilt (1.6356031e-09 -1.1489271e-06 4.6547299e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3081931 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020240151 estimated relative force accuracy = 6.0952612e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 425 0.046275182 -10.321926 -39118.764 -39117.41 -32923.278 -0.0016014613 0.067731101 -0.0013275013 -238.02927 -38607.219 -38605.882 -32492.749 -0.0015805194 0.0668454 -0.0013101419 Loop time of 6.52e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4949 ave 4949 max 4949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35916 ave 35916 max 35916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35916 Ave neighs/atom = 598.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(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 43.890295865982409396 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 -4.2993331191051833429 $(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 -4.2993331191051833429 4.2993331191051833429 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 -4.2993331191051833429 4.2993331191051833429 y final -2.4822195241662572407 $(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 -4.2993331191051833429 4.2993331191051833429 y final -2.4822195241662572407 2.4822195241662572407 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 -4.2993331191051833429 4.2993331191051833429 y final -2.4822195241662572407 2.4822195241662572407 z final -6.7327100619184747643 $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -4.2993331191051833429 4.2993331191051833429 y final -2.4822195241662572407 2.4822195241662572407 z final -6.7327100619184747643 6.7327100619184747643 xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -4.2993331191051833429 4.2993331191051833429 y final -2.4822195241662572407 2.4822195241662572407 z final -6.7327100619184747643 6.7327100619184747643 xy final 1.6274658057855359899e-09 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -4.2993331191051833429 4.2993331191051833429 y final -2.4822195241662572407 2.4822195241662572407 z final -6.7327100619184747643 6.7327100619184747643 xy final 1.6274658057855359899e-09 xz final -1.1432110018253994172e-06 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -4.2993331191051833429 4.2993331191051833429 y final -2.4822195241662572407 2.4822195241662572407 z final -6.7327100619184747643 6.7327100619184747643 xy final 1.6274658057855359899e-09 xz final -1.1432110018253994172e-06 yz final 4.6315720892079662575e-09 remap Changing box ... triclinic box = (-4.2993331 -2.4946306 -6.7663736) to (4.2993331 2.4946306 6.7663736) with tilt (1.6356031e-09 -1.1489271e-06 4.6547299e-09) triclinic box = (-4.2993331 -2.4822195 -6.7663736) to (4.2993331 2.4822195 6.7663736) with tilt (1.6356031e-09 -1.1489271e-06 4.6547299e-09) triclinic box = (-4.2993331 -2.4822195 -6.7327101) to (4.2993331 2.4822195 6.7327101) with tilt (1.6356031e-09 -1.1489271e-06 4.6547299e-09) triclinic box = (-4.2993331 -2.4822195 -6.7327101) to (4.2993331 2.4822195 6.7327101) with tilt (1.6274658e-09 -1.1489271e-06 4.6547299e-09) triclinic box = (-4.2993331 -2.4822195 -6.7327101) to (4.2993331 2.4822195 6.7327101) with tilt (1.6274658e-09 -1.143211e-06 4.6547299e-09) triclinic box = (-4.2993331 -2.4822195 -6.7327101) to (4.2993331 2.4822195 6.7327101) with tilt (1.6274658e-09 -1.143211e-06 4.6315721e-09) # 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) = 0.30841525 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020070103 estimated relative force accuracy = 6.0440519e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 8.954 | 8.954 | 8.954 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 425 0 -10.323658 -647.01728 -645.62611 1159.2279 -0.0067594783 0.09371522 -0.00075023104 -238.06921 -638.55641 -637.18343 1144.069 -0.0066710864 0.092489731 -0.00074042047 430 0 -10.323659 -469.81383 -468.76908 944.60089 -0.0073157165 0.074647766 -0.0035647496 -238.06924 -463.6702 -462.63912 932.24859 -0.0072200508 0.073671617 -0.0035181343 Loop time of 0.0783057 on 1 procs for 5 steps with 60 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 = -238.069212077971 -238.069236591343 -238.069236591343 Force two-norm initial, final = 12.212194 9.5493519 Force max component initial, final = 9.5891109 7.812669 Final line search alpha, max atom move = 6.2498648e-09 4.8828125e-08 Iterations, force evaluations = 5 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025705 | 0.025705 | 0.025705 | 0.0 | 32.83 Bond | 6.854e-06 | 6.854e-06 | 6.854e-06 | 0.0 | 0.01 Kspace | 0.018023 | 0.018023 | 0.018023 | 0.0 | 23.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00055562 | 0.00055562 | 0.00055562 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2773e-05 | 1.2773e-05 | 1.2773e-05 | 0.0 | 0.02 Other | | 0.034 | | | 43.42 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36132 ave 36132 max 36132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36132 Ave neighs/atom = 602.2 Ave special neighs/atom = 0 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) = 0.30841575 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020069437 estimated relative force accuracy = 6.0438512e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 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) = 7.829 | 7.829 | 7.829 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 430 0.0032919662 -10.323659 -469.81814 -468.77337 944.41145 -0.0073156908 0.074726452 -0.003564336 -238.06924 -463.67445 -462.64335 932.06164 -0.0072200254 0.073749274 -0.0035177262 474 0.0019876522 -10.323659 -525.16667 -524.02777 984.71322 -0.0073251353 0.089775166 -0.0050310683 -238.06923 -518.29921 -517.1752 971.83639 -0.0072293465 0.088601201 -0.0049652784 Loop time of 0.0714005 on 1 procs for 44 steps with 60 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 = -238.069236593347 -238.069234318892 -238.06923289745 Force two-norm initial, final = 0.39280846 0.22864357 Force max component initial, final = 0.075914545 0.045836348 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 44 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041294 | 0.041294 | 0.041294 | 0.0 | 57.83 Bond | 1.0623e-05 | 1.0623e-05 | 1.0623e-05 | 0.0 | 0.01 Kspace | 0.028947 | 0.028947 | 0.028947 | 0.0 | 40.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00091073 | 0.00091073 | 0.00091073 | 0.0 | 1.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000238 | | | 0.33 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36132 ave 36132 max 36132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36132 Ave neighs/atom = 602.2 Ave special neighs/atom = 0 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 = (8.59824668351301, 0.0, 0.0) Angstrom print "Relaxed b = (${xy_A}, ${dely_A}, 0.0) Angstrom" Relaxed b = (-2.93823063522723e-09, 4.96419734803759, 0.0) Angstrom print "Relaxed c = (${xz_A}, ${yz_A}, ${delz_A}) Angstrom" Relaxed c = (-1.10027562118216e-06, 4.40656582324565e-09, 13.4666404275357) Angstrom print "Energy per atom = ${E_eV} eV/atom" Energy per atom = -10.3236589508996 eV/atom print "======================================" ====================================== print "${delx_A}" file ${resultsfile} print "${delx_A}" file output/lammps_results0.txt 8.59824668351301 print "${dely_A}" append ${resultsfile} print "${dely_A}" append output/lammps_results0.txt 4.96419734803759 print "${delz_A}" append ${resultsfile} print "${delz_A}" append output/lammps_results0.txt 13.4666404275357 print "${xy_A}" append ${resultsfile} print "${xy_A}" append output/lammps_results0.txt -2.93823063522723e-09 print "${xz_A}" append ${resultsfile} print "${xz_A}" append output/lammps_results0.txt -1.10027562118216e-06 print "${yz_A}" append ${resultsfile} print "${yz_A}" append output/lammps_results0.txt 4.40656582324565e-09 print "${E_eV}" append ${resultsfile} print "${E_eV}" append output/lammps_results0.txt -10.3236589508996 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) = 0.30841575 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00020069437 estimated relative force accuracy = 6.0438512e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Total wall time: 0:00:02