# 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_949159786812_000-and-SM_232384752957_000-1709929870/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_949159786812_000-and-SM_232384752957_000-1709929870/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 = (-4.1215 -2.3794 -6.4953) to (4.1215 2.3794 6.4953) 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 = 0.006 seconds change_box all triclinic Changing box ... triclinic box = (-4.1215 -2.3794 -6.4953) to (4.1215 2.3794 6.4953) 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-XXXXXXGg2Sdg/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 """ 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 """ mass OAL1 15.999400 pair_coeff OAL1 OAL1 0.090000000000000 3.153781462216801 if """ $(is_typelabel(atom,CRO1)) """ then """ mass CRO1 51.996000 """ """ pair_coeff CRO1 CRO1 0.200000000000000 1.719434526010855 """ if """ $(is_typelabel(atom,OCR1)) """ then """ mass OCR1 15.999400 """ """ pair_coeff OCR1 OCR1 0.200000000000000 3.064691590402767 """ if """ $(is_typelabel(atom,FEO1)) """ then """ mass FEO1 55.847000 """ """ pair_coeff FEO1 FEO1 0.200000000000000 1.808524397824889 """ if """ $(is_typelabel(atom,OFE1)) """ then """ mass OFE1 15.999400 """ """ pair_coeff OFE1 OFE1 0.200000000000000 3.100327539128381 """ if """ $(is_typelabel(atom,CAO1)) """ then """ mass CAO1 40.080000 """ """ pair_coeff CAO1 CAO1 0.300000000000000 2.583606282606984 """ if """ $(is_typelabel(atom,OCA1)) """ then """ mass OCA1 15.999400 """ """ pair_coeff OCA1 OCA1 0.250000000000000 2.984510705770137 """ if """ $(is_typelabel(atom,MGO1)) """ then """ mass MGO1 24.305000 """ """ pair_coeff MGO1 MGO1 0.400000000000000 1.692707564466644 """ if """ $(is_typelabel(atom,OMG1)) """ then """ mass OMG1 15.999400 """ """ pair_coeff OMG1 OMG1 0.300000000000000 2.984510705770137 """ if """ $(is_typelabel(atom,NIO1)) """ then """ mass NIO1 58.710000 """ """ pair_coeff NIO1 NIO1 0.350000000000000 1.665980602922434 """ if """ $(is_typelabel(atom,ONI1)) """ then """ mass ONI1 15.999400 """ """ pair_coeff ONI1 ONI1 0.400000000000000 2.957783744225926 """ if """ $(is_typelabel(atom,CAO2)) """ then """ mass CAO2 40.080000 """ """ pair_coeff CAO2 CAO2 0.200000000000000 2.637060205695404 """ if """ $(is_typelabel(atom,OCA2)) """ then """ mass OCA2 15.999400 """ """ pair_coeff OCA2 OCA2 0.250000000000000 3.198326398123818 """ if """ $(is_typelabel(atom,NIO2)) """ then """ mass NIO2 58.710000 """ """ pair_coeff NIO2 NIO2 0.300000000000000 1.728343513192258 """ if """ $(is_typelabel(atom,ONI2)) """ then """ mass ONI2 15.999400 """ """ pair_coeff ONI2 ONI2 0.250000000000000 3.064691590402767 """ if """ $(is_typelabel(atom,MGO2)) """ then """ mass MGO2 24.305000 """ """ pair_coeff MGO2 MGO2 0.300000000000000 1.728343513192258 """ if """ $(is_typelabel(atom,OMG2)) """ then """ mass OMG2 15.999400 """ """ pair_coeff OMG2 OMG2 0.250000000000000 3.127054500672591 """ if """ $(is_typelabel(atom,ICG1)) """ then """ mass ICG1 10.011150 """ """ pair_coeff ICG1 ICG1 0.069000000000000 3.429960064840306 """ if """ $(is_typelabel(atom,ICGE)) """ then """ mass ICGE 1.000000 """ """ pair_coeff ICGE ICGE 0.000000000000000 0.001781797436281 """ if """ $(is_typelabel(atom,IW1)) """ then """ mass IW1 183.840000 """ """ pair_coeff IW1 IW1 0.052000000000000 4.365403718887663 """ if """ $(is_typelabel(atom,IW2)) """ then """ mass IW2 183.840000 """ """ pair_coeff IW2 IW2 0.052000000000000 4.365403718887663 """ if """ $(is_typelabel(atom,ISW1)) """ then """ mass ISW1 32.060000 """ """ pair_coeff ISW1 ISW1 0.370000000000000 3.296325257119256 """ if """ $(is_typelabel(atom,ISW2)) """ then """ mass ISW2 32.060000 """ """ pair_coeff ISW2 ISW2 0.370000000000000 3.296325257119256 """ if """ $(is_typelabel(atom,ISW3)) """ then """ mass ISW3 32.060000 """ """ pair_coeff ISW3 ISW3 0.370000000000000 3.296325257119256 """ if """ $(is_typelabel(atom,ISW4)) """ then """ mass ISW4 32.060000 """ """ pair_coeff ISW4 ISW4 0.370000000000000 3.296325257119256 """ if """ $(is_typelabel(atom,LI)) """ then """ mass LI 6.941000 """ """ pair_coeff LI LI 0.035000000000000 1.541254782382787 """ if """ $(is_typelabel(atom,COO)) """ then """ mass COO 58.933200 """ """ pair_coeff COO COO 0.040000000000000 4.009044231631527 """ if """ $(is_typelabel(atom,OCO1)) """ then """ mass OCO1 15.999400 """ """ pair_coeff OCO1 OCO1 0.210000000000000 2.984510705770137 """ if """ $(is_typelabel(atom,OCO2)) """ then """ mass OCO2 15.999400 """ """ pair_coeff OCO2 OCO2 0.210000000000000 2.984510705770137 """ if """ $(is_typelabel(atom,H2G)) """ then """ mass H2G 2.016000 """ """ pair_coeff H2G H2G 0.015300000000000 2.599642459533510 """ if """ $(is_typelabel(atom,N2G)) """ then """ mass N2G 28.014000 """ """ pair_coeff N2G N2G 0.079700000000000 3.219707967359186 """ if """ $(is_typelabel(atom,O2G)) """ then """ mass O2G 31.998800 """ """ pair_coeff O2G O2G 0.104700000000000 2.937293073708699 """ if """ $(is_typelabel(bond,IAY1-IOY4)) """ then """ bond_coeff IAY1-IOY4 430.000000000000000 2.041200000000000 """ if """ $(is_typelabel(bond,IOY4-IAY1)) """ then """ bond_coeff IOY4-IAY1 430.000000000000000 2.041200000000000 """ if """ $(is_typelabel(bond,IAY1-IOY5)) """ then """ bond_coeff IAY1-IOY5 430.000000000000000 2.023400000000000 """ if """ $(is_typelabel(bond,IOY5-IAY1)) """ then """ bond_coeff IOY5-IAY1 430.000000000000000 2.023400000000000 """ if """ $(is_typelabel(bond,IAY1-IOY6)) """ then """ bond_coeff IAY1-IOY6 430.000000000000000 2.017000000000000 """ if """ $(is_typelabel(bond,IOY6-IAY1)) """ then """ bond_coeff IOY6-IAY1 430.000000000000000 2.017000000000000 """ if """ $(is_typelabel(bond,IAY1-IOY7)) """ then """ bond_coeff IAY1-IOY7 430.000000000000000 2.021200000000000 """ if """ $(is_typelabel(bond,IOY7-IAY1)) """ then """ bond_coeff IOY7-IAY1 430.000000000000000 2.021200000000000 """ if """ $(is_typelabel(bond,IAY1-IOY8)) """ then """ bond_coeff IAY1-IOY8 430.000000000000000 2.043300000000000 """ if """ $(is_typelabel(bond,IOY8-IAY1)) """ then """ bond_coeff IOY8-IAY1 430.000000000000000 2.043300000000000 """ if """ $(is_typelabel(bond,IAY1-IOY9)) """ then """ bond_coeff IAY1-IOY9 430.000000000000000 2.012800000000000 """ if """ $(is_typelabel(bond,IOY9-IAY1)) """ then """ bond_coeff IOY9-IAY1 430.000000000000000 2.012800000000000 """ if """ $(is_typelabel(bond,IMY1-IOY4)) """ then """ bond_coeff IMY1-IOY4 430.000000000000000 2.041200000000000 """ if """ $(is_typelabel(bond,IOY4-IMY1)) """ then """ bond_coeff IOY4-IMY1 430.000000000000000 2.041200000000000 """ if """ $(is_typelabel(bond,IMY1-IOY5)) """ then """ bond_coeff IMY1-IOY5 430.000000000000000 2.023400000000000 """ if """ $(is_typelabel(bond,IOY5-IMY1)) """ then """ bond_coeff IOY5-IMY1 430.000000000000000 2.023400000000000 """ if """ $(is_typelabel(bond,IMY1-IOY6)) """ then """ bond_coeff IMY1-IOY6 430.000000000000000 2.017000000000000 """ if """ $(is_typelabel(bond,IOY6-IMY1)) """ then """ bond_coeff IOY6-IMY1 430.000000000000000 2.017000000000000 """ if """ $(is_typelabel(bond,IMY1-IOY7)) """ then """ bond_coeff IMY1-IOY7 430.000000000000000 2.021200000000000 """ if """ $(is_typelabel(bond,IOY7-IMY1)) """ then """ bond_coeff IOY7-IMY1 430.000000000000000 2.021200000000000 """ if """ $(is_typelabel(bond,IMY1-IOY8)) """ then """ bond_coeff IMY1-IOY8 430.000000000000000 2.043300000000000 """ if """ $(is_typelabel(bond,IOY8-IMY1)) """ then """ bond_coeff IOY8-IMY1 430.000000000000000 2.043300000000000 """ if """ $(is_typelabel(bond,IMY1-IOY9)) """ then """ bond_coeff IMY1-IOY9 430.000000000000000 2.012800000000000 """ if """ $(is_typelabel(bond,IOY9-IMY1)) """ then """ bond_coeff IOY9-IMY1 430.000000000000000 2.012800000000000 """ if """ $(is_typelabel(bond,IAYT1-IOY1)) """ then """ bond_coeff IAYT1-IOY1 430.000000000000000 1.726200000000000 """ if """ $(is_typelabel(bond,IOY1-IAYT1)) """ then """ bond_coeff IOY1-IAYT1 430.000000000000000 1.726200000000000 """ if """ $(is_typelabel(bond,IAYT1-IOY2)) """ then """ bond_coeff IAYT1-IOY2 430.000000000000000 1.716700000000000 """ if """ $(is_typelabel(bond,IOY2-IAYT1)) """ then """ bond_coeff IOY2-IAYT1 430.000000000000000 1.716700000000000 """ if """ $(is_typelabel(bond,IAYT1-IOY3)) """ then """ bond_coeff IAYT1-IOY3 430.000000000000000 1.743000000000000 """ if """ $(is_typelabel(bond,IOY3-IAYT1)) """ then """ bond_coeff IOY3-IAYT1 430.000000000000000 1.743000000000000 """ if """ $(is_typelabel(bond,IAYT1-IOY4)) """ then """ bond_coeff IAYT1-IOY4 430.000000000000000 1.731500000000000 """ if """ $(is_typelabel(bond,IOY4-IAYT1)) """ then """ bond_coeff IOY4-IAYT1 430.000000000000000 1.731500000000000 """ if """ $(is_typelabel(bond,IAYT1-IOY7)) """ then """ bond_coeff IAYT1-IOY7 430.000000000000000 1.731500000000000 """ if """ $(is_typelabel(bond,IOY7-IAYT1)) """ then """ bond_coeff IOY7-IAYT1 430.000000000000000 1.731500000000000 """ if """ $(is_typelabel(bond,IAYT1-IOC24)) """ then """ bond_coeff IAYT1-IOC24 285.000000000000000 1.680000000000000 """ if """ $(is_typelabel(bond,IOC24-IAYT1)) """ then """ bond_coeff IOC24-IAYT1 285.000000000000000 1.680000000000000 """ if """ $(is_typelabel(bond,IAY2-IOY4)) """ then """ bond_coeff IAY2-IOY4 430.000000000000000 2.021200000000000 """ if """ $(is_typelabel(bond,IOY4-IAY2)) """ then """ bond_coeff IOY4-IAY2 430.000000000000000 2.021200000000000 """ if """ $(is_typelabel(bond,IAY2-IOY5)) """ then """ bond_coeff IAY2-IOY5 430.000000000000000 2.043300000000000 """ if """ $(is_typelabel(bond,IOY5-IAY2)) """ then """ bond_coeff IOY5-IAY2 430.000000000000000 2.043300000000000 """ if """ $(is_typelabel(bond,IAY2-IOY6)) """ then """ bond_coeff IAY2-IOY6 430.000000000000000 2.012800000000000 """ if """ $(is_typelabel(bond,IOY6-IAY2)) """ then """ bond_coeff IOY6-IAY2 430.000000000000000 2.012800000000000 """ if """ $(is_typelabel(bond,IAY2-IOY7)) """ then """ bond_coeff IAY2-IOY7 430.000000000000000 2.041200000000000 """ if """ $(is_typelabel(bond,IOY7-IAY2)) """ then """ bond_coeff IOY7-IAY2 430.000000000000000 2.041200000000000 """ if """ $(is_typelabel(bond,IAY2-IOY8)) """ then """ bond_coeff IAY2-IOY8 430.000000000000000 2.023400000000000 """ if """ $(is_typelabel(bond,IOY8-IAY2)) """ then """ bond_coeff IOY8-IAY2 430.000000000000000 2.023400000000000 """ if """ $(is_typelabel(bond,IAY2-IOY9)) """ then """ bond_coeff IAY2-IOY9 430.000000000000000 2.017000000000000 """ if """ $(is_typelabel(bond,IOY9-IAY2)) """ then """ bond_coeff IOY9-IAY2 430.000000000000000 2.017000000000000 """ if """ $(is_typelabel(bond,IAYT2-IOY1)) """ then """ bond_coeff IAYT2-IOY1 430.000000000000000 1.728300000000000 """ if """ $(is_typelabel(bond,IOY1-IAYT2)) """ then """ bond_coeff IOY1-IAYT2 430.000000000000000 1.728300000000000 """ if """ $(is_typelabel(bond,IAYT2-IOY2)) """ then """ bond_coeff IAYT2-IOY2 430.000000000000000 1.723000000000000 """ if """ $(is_typelabel(bond,IOY2-IAYT2)) """ then """ bond_coeff IOY2-IAYT2 430.000000000000000 1.723000000000000 """ if """ $(is_typelabel(bond,IAYT2-IOY3)) """ then """ bond_coeff IAYT2-IOY3 430.000000000000000 1.723000000000000 """ if """ $(is_typelabel(bond,IOY3-IAYT2)) """ then """ bond_coeff IOY3-IAYT2 430.000000000000000 1.723000000000000 """ if """ $(is_typelabel(bond,IAYT2-IOY5)) """ then """ bond_coeff IAYT2-IOY5 430.000000000000000 1.730400000000000 """ if """ $(is_typelabel(bond,IOY5-IAYT2)) """ then """ bond_coeff IOY5-IAYT2 430.000000000000000 1.730400000000000 """ if """ $(is_typelabel(bond,IAYT2-IOY8)) """ then """ bond_coeff IAYT2-IOY8 430.000000000000000 1.730400000000000 """ if """ $(is_typelabel(bond,IOY8-IAYT2)) """ then """ bond_coeff IOY8-IAYT2 430.000000000000000 1.730400000000000 """ if """ $(is_typelabel(bond,IAYT2-IOC24)) """ then """ bond_coeff IAYT2-IOC24 285.000000000000000 1.680000000000000 """ if """ $(is_typelabel(bond,IOC24-IAYT2)) """ then """ bond_coeff IOC24-IAYT2 285.000000000000000 1.680000000000000 """ if """ $(is_typelabel(bond,ISY1-IOY1)) """ then """ bond_coeff ISY1-IOY1 430.000000000000000 1.726200000000000 """ if """ $(is_typelabel(bond,IOY1-ISY1)) """ then """ bond_coeff IOY1-ISY1 430.000000000000000 1.726200000000000 """ if """ $(is_typelabel(bond,ISY1-IOY2)) """ then """ bond_coeff ISY1-IOY2 430.000000000000000 1.716700000000000 """ if """ $(is_typelabel(bond,IOY2-ISY1)) """ then """ bond_coeff IOY2-ISY1 430.000000000000000 1.716700000000000 """ if """ $(is_typelabel(bond,ISY1-IOY3)) """ then """ bond_coeff ISY1-IOY3 430.000000000000000 1.743000000000000 """ if """ $(is_typelabel(bond,IOY3-ISY1)) """ then """ bond_coeff IOY3-ISY1 430.000000000000000 1.743000000000000 """ if """ $(is_typelabel(bond,ISY1-IOY4)) """ then """ bond_coeff ISY1-IOY4 430.000000000000000 1.731500000000000 """ if """ $(is_typelabel(bond,IOY4-ISY1)) """ then """ bond_coeff IOY4-ISY1 430.000000000000000 1.731500000000000 """ if """ $(is_typelabel(bond,ISY1-IOY7)) """ then """ bond_coeff ISY1-IOY7 430.000000000000000 1.731500000000000 """ if """ $(is_typelabel(bond,IOY7-ISY1)) """ then """ bond_coeff IOY7-ISY1 430.000000000000000 1.731500000000000 """ if """ $(is_typelabel(bond,ISY1-IOC24)) """ then """ bond_coeff ISY1-IOC24 285.000000000000000 1.680000000000000 """ if """ $(is_typelabel(bond,IOC24-ISY1)) """ then """ bond_coeff IOC24-ISY1 285.000000000000000 1.680000000000000 """ if """ $(is_typelabel(bond,ISY2-IOY1)) """ then """ bond_coeff ISY2-IOY1 430.000000000000000 1.728300000000000 """ if """ $(is_typelabel(bond,IOY1-ISY2)) """ then """ bond_coeff IOY1-ISY2 430.000000000000000 1.728300000000000 """ if """ $(is_typelabel(bond,ISY2-IOY2)) """ then """ bond_coeff ISY2-IOY2 430.000000000000000 1.723000000000000 """ if """ $(is_typelabel(bond,IOY2-ISY2)) """ then """ bond_coeff IOY2-ISY2 430.000000000000000 1.723000000000000 """ if """ $(is_typelabel(bond,ISY2-IOY3)) """ then """ bond_coeff ISY2-IOY3 430.000000000000000 1.723000000000000 """ if """ $(is_typelabel(bond,IOY3-ISY2)) """ then """ bond_coeff IOY3-ISY2 430.000000000000000 1.723000000000000 """ if """ $(is_typelabel(bond,ISY2-IOY5)) """ then """ bond_coeff ISY2-IOY5 430.000000000000000 1.730400000000000 """ if """ $(is_typelabel(bond,IOY5-ISY2)) """ then """ bond_coeff IOY5-ISY2 430.000000000000000 1.730400000000000 """ if """ $(is_typelabel(bond,ISY2-IOY8)) """ then """ bond_coeff ISY2-IOY8 430.000000000000000 1.730400000000000 """ if """ $(is_typelabel(bond,IOY8-ISY2)) """ then """ bond_coeff IOY8-ISY2 430.000000000000000 1.730400000000000 """ if """ $(is_typelabel(bond,ISY2-IOC24)) """ then """ bond_coeff ISY2-IOC24 285.000000000000000 1.680000000000000 """ if """ $(is_typelabel(bond,IOC24-ISY2)) """ then """ bond_coeff IOC24-ISY2 285.000000000000000 1.680000000000000 """ if """ $(is_typelabel(bond,IOY1-IHOK)) """ then """ bond_coeff IOY1-IHOK 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IHOK-IOY1)) """ then """ bond_coeff IHOK-IOY1 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IOY4-IHOK)) """ then """ bond_coeff IOY4-IHOK 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IHOK-IOY4)) """ then """ bond_coeff IHOK-IOY4 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IOY4-IHOY)) """ then """ bond_coeff IOY4-IHOY 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IHOY-IOY4)) """ then """ bond_coeff IHOY-IOY4 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IOY5-IHOK)) """ then """ bond_coeff IOY5-IHOK 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IHOK-IOY5)) """ then """ bond_coeff IHOK-IOY5 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IOY6-IHOK)) """ then """ bond_coeff IOY6-IHOK 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IHOK-IOY6)) """ then """ bond_coeff IHOK-IOY6 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IOY6-IHOY)) """ then """ bond_coeff IOY6-IHOY 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IHOY-IOY6)) """ then """ bond_coeff IHOY-IOY6 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IOY7-IHOY)) """ then """ bond_coeff IOY7-IHOY 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IHOY-IOY7)) """ then """ bond_coeff IHOY-IOY7 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IOY9-IHOY)) """ then """ bond_coeff IOY9-IHOY 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IHOY-IOY9)) """ then """ bond_coeff IHOY-IOY9 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,ISC4-IOC23)) """ then """ bond_coeff ISC4-IOC23 285.000000000000000 1.680000000000000 """ if """ $(is_typelabel(bond,IOC23-ISC4)) """ then """ bond_coeff IOC23-ISC4 285.000000000000000 1.680000000000000 """ if """ $(is_typelabel(bond,ISC4-IOC24)) """ then """ bond_coeff ISC4-IOC24 285.000000000000000 1.680000000000000 """ if """ $(is_typelabel(bond,IOC24-ISC4)) """ then """ bond_coeff IOC24-ISC4 285.000000000000000 1.680000000000000 """ if """ $(is_typelabel(bond,IOC23-IHOY)) """ then """ bond_coeff IOC23-IHOY 495.000000000000000 0.945000000000000 """ if """ $(is_typelabel(bond,IHOY-IOC23)) """ then """ bond_coeff IHOY-IOC23 495.000000000000000 0.945000000000000 """ if """ $(is_typelabel(bond,IOC24-IHOY)) """ then """ bond_coeff IOC24-IHOY 495.000000000000000 0.945000000000000 """ if """ $(is_typelabel(bond,IHOY-IOC24)) """ then """ bond_coeff IHOY-IOC24 495.000000000000000 0.945000000000000 """ if """ $(is_typelabel(bond,IOY2-IHOK)) """ then """ bond_coeff IOY2-IHOK 495.000000000000000 1.060000000000000 """ if """ $(is_typelabel(bond,IHOK-IOY2)) """ then """ bond_coeff IHOK-IOY2 495.000000000000000 1.060000000000000 """ if """ $(is_typelabel(bond,IOY3-IHOK)) """ then """ bond_coeff IOY3-IHOK 495.000000000000000 1.060000000000000 """ if """ $(is_typelabel(bond,IHOK-IOY3)) """ then """ bond_coeff IHOK-IOY3 495.000000000000000 1.060000000000000 """ if """ $(is_typelabel(bond,IOY8-IHOK)) """ then """ bond_coeff IOY8-IHOK 495.000000000000000 1.060000000000000 """ if """ $(is_typelabel(bond,IHOK-IOY8)) """ then """ bond_coeff IHOK-IOY8 495.000000000000000 1.060000000000000 """ if """ $(is_typelabel(bond,IOY7-IHOK)) """ then """ bond_coeff IOY7-IHOK 495.000000000000000 1.060000000000000 """ if """ $(is_typelabel(bond,IHOK-IOY7)) """ then """ bond_coeff IHOK-IOY7 495.000000000000000 1.060000000000000 """ if """ $(is_typelabel(bond,IOY9-IHOK)) """ then """ bond_coeff IOY9-IHOK 495.000000000000000 1.060000000000000 """ if """ $(is_typelabel(bond,IHOK-IOY9)) """ then """ bond_coeff IHOK-IOY9 495.000000000000000 1.060000000000000 """ if """ $(is_typelabel(bond,IOY1-IHOY)) """ then """ bond_coeff IOY1-IHOY 430.000000000000000 0.930000000000000 """ if """ $(is_typelabel(bond,IHOY-IOY1)) """ then """ bond_coeff IHOY-IOY1 430.000000000000000 0.930000000000000 """ if """ $(is_typelabel(bond,IOY2-IHOY)) """ then """ bond_coeff IOY2-IHOY 430.000000000000000 0.930000000000000 """ if """ $(is_typelabel(bond,IHOY-IOY2)) """ then """ bond_coeff IHOY-IOY2 430.000000000000000 0.930000000000000 """ if """ $(is_typelabel(bond,IOY3-IHOY)) """ then """ bond_coeff IOY3-IHOY 430.000000000000000 0.930000000000000 """ if """ $(is_typelabel(bond,IHOY-IOY3)) """ then """ bond_coeff IHOY-IOY3 430.000000000000000 0.930000000000000 """ if """ $(is_typelabel(bond,ISC1-IOC1)) """ then """ bond_coeff ISC1-IOC1 250.000000000000000 1.680000000000000 """ if """ $(is_typelabel(bond,IOC1-ISC1)) """ then """ bond_coeff IOC1-ISC1 250.000000000000000 1.680000000000000 """ if """ $(is_typelabel(bond,ISC2-IOC12)) """ then """ bond_coeff ISC2-IOC12 430.000000000000000 1.690000000000000 """ if """ $(is_typelabel(bond,IOC12-ISC2)) """ then """ bond_coeff IOC12-ISC2 430.000000000000000 1.690000000000000 """ if """ $(is_typelabel(bond,ISC2-IOC13)) """ then """ bond_coeff ISC2-IOC13 430.000000000000000 1.620000000000000 """ if """ $(is_typelabel(bond,IOC13-ISC2)) """ then """ bond_coeff IOC13-ISC2 430.000000000000000 1.620000000000000 """ if """ $(is_typelabel(bond,ISC2-IOC14)) """ then """ bond_coeff ISC2-IOC14 430.000000000000000 1.688000000000000 """ if """ $(is_typelabel(bond,IOC14-ISC2)) """ then """ bond_coeff IOC14-ISC2 430.000000000000000 1.688000000000000 """ if """ $(is_typelabel(bond,ISC3-IOC12)) """ then """ bond_coeff ISC3-IOC12 430.000000000000000 1.690000000000000 """ if """ $(is_typelabel(bond,IOC12-ISC3)) """ then """ bond_coeff IOC12-ISC3 430.000000000000000 1.690000000000000 """ if """ $(is_typelabel(bond,ISC3-IOC13)) """ then """ bond_coeff ISC3-IOC13 430.000000000000000 1.620000000000000 """ if """ $(is_typelabel(bond,IOC13-ISC3)) """ then """ bond_coeff IOC13-ISC3 430.000000000000000 1.620000000000000 """ if """ $(is_typelabel(bond,ISC3-IOC14)) """ then """ bond_coeff ISC3-IOC14 430.000000000000000 1.688000000000000 """ if """ $(is_typelabel(bond,IOC14-ISC3)) """ then """ bond_coeff IOC14-ISC3 430.000000000000000 1.688000000000000 """ if """ $(is_typelabel(bond,IS_AN-IOC11)) """ then """ bond_coeff IS_AN-IOC11 550.000000000000000 1.500000000000000 """ if """ $(is_typelabel(bond,IOC11-IS_AN)) """ then """ bond_coeff IOC11-IS_AN 550.000000000000000 1.500000000000000 """ if """ $(is_typelabel(bond,IAC1-IOC3)) """ then """ bond_coeff IAC1-IOC3 180.000000000000000 1.980000000000000 """ if """ $(is_typelabel(bond,IOC3-IAC1)) """ then """ bond_coeff IOC3-IAC1 180.000000000000000 1.980000000000000 """ if """ $(is_typelabel(bond,IAC1-IOC4)) """ then """ bond_coeff IAC1-IOC4 180.000000000000000 1.810000000000000 """ if """ $(is_typelabel(bond,IOC4-IAC1)) """ then """ bond_coeff IOC4-IAC1 180.000000000000000 1.810000000000000 """ if """ $(is_typelabel(bond,IAC2-IOC5)) """ then """ bond_coeff IAC2-IOC5 350.000000000000000 2.020000000000000 """ if """ $(is_typelabel(bond,IOC5-IAC2)) """ then """ bond_coeff IOC5-IAC2 350.000000000000000 2.020000000000000 """ if """ $(is_typelabel(bond,IAC2-IOC6)) """ then """ bond_coeff IAC2-IOC6 350.000000000000000 2.020000000000000 """ if """ $(is_typelabel(bond,IOC6-IAC2)) """ then """ bond_coeff IOC6-IAC2 350.000000000000000 2.020000000000000 """ if """ $(is_typelabel(bond,IAC2-IOC7)) """ then """ bond_coeff IAC2-IOC7 350.000000000000000 2.020000000000000 """ if """ $(is_typelabel(bond,IOC7-IAC2)) """ then """ bond_coeff IOC7-IAC2 350.000000000000000 2.020000000000000 """ if """ $(is_typelabel(bond,IAC2-IOC8)) """ then """ bond_coeff IAC2-IOC8 350.000000000000000 2.020000000000000 """ if """ $(is_typelabel(bond,IOC8-IAC2)) """ then """ bond_coeff IOC8-IAC2 350.000000000000000 2.020000000000000 """ if """ $(is_typelabel(bond,IAC2-IOC9)) """ then """ bond_coeff IAC2-IOC9 350.000000000000000 2.020000000000000 """ if """ $(is_typelabel(bond,IOC9-IAC2)) """ then """ bond_coeff IOC9-IAC2 350.000000000000000 2.020000000000000 """ if """ $(is_typelabel(bond,IAC2-IOC10)) """ then """ bond_coeff IAC2-IOC10 350.000000000000000 2.020000000000000 """ if """ $(is_typelabel(bond,IOC10-IAC2)) """ then """ bond_coeff IOC10-IAC2 350.000000000000000 2.020000000000000 """ if """ $(is_typelabel(bond,IOC4-IHOC)) """ then """ bond_coeff IOC4-IHOC 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IHOC-IOC4)) """ then """ bond_coeff IHOC-IOC4 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IOC5-IHOC)) """ then """ bond_coeff IOC5-IHOC 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IHOC-IOC5)) """ then """ bond_coeff IHOC-IOC5 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IOC6-IHOC)) """ then """ bond_coeff IOC6-IHOC 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IHOC-IOC6)) """ then """ bond_coeff IHOC-IOC6 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IOC7-IHOC)) """ then """ bond_coeff IOC7-IHOC 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IHOC-IOC7)) """ then """ bond_coeff IHOC-IOC7 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IOC8-IHOC)) """ then """ bond_coeff IOC8-IHOC 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IHOC-IOC8)) """ then """ bond_coeff IHOC-IOC8 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IOC9-IHOC)) """ then """ bond_coeff IOC9-IHOC 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IHOC-IOC9)) """ then """ bond_coeff IHOC-IOC9 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IOC10-IHOC)) """ then """ bond_coeff IOC10-IHOC 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IHOC-IOC10)) """ then """ bond_coeff IHOC-IOC10 495.000000000000000 0.929000000000000 """ if """ $(is_typelabel(bond,IOC14-IHOY)) """ then """ bond_coeff IOC14-IHOY 495.000000000000000 0.945000000000000 """ if """ $(is_typelabel(bond,IHOY-IOC14)) """ then """ bond_coeff IHOY-IOC14 495.000000000000000 0.945000000000000 """ if """ $(is_typelabel(bond,IPAP-IOAP1)) """ then """ bond_coeff IPAP-IOAP1 430.000000000000000 1.570000000000000 """ if """ $(is_typelabel(bond,IOAP1-IPAP)) """ then """ bond_coeff IOAP1-IPAP 430.000000000000000 1.570000000000000 """ if """ $(is_typelabel(bond,IOAP1-IHOP)) """ then """ bond_coeff IOAP1-IHOP 500.000000000000000 0.940000000000000 """ if """ $(is_typelabel(bond,IHOP-IOAP1)) """ then """ bond_coeff IHOP-IOAP1 500.000000000000000 0.940000000000000 """ if """ $(is_typelabel(bond,IOAP2-IHOP)) """ then """ bond_coeff IOAP2-IHOP 500.000000000000000 0.940000000000000 """ if """ $(is_typelabel(bond,IHOP-IOAP2)) """ then """ bond_coeff IHOP-IOAP2 500.000000000000000 0.940000000000000 """ if """ $(is_typelabel(bond,ICPEO-IOPEO)) """ then """ bond_coeff ICPEO-IOPEO 273.199999999999989 1.400000000000000 """ if """ $(is_typelabel(bond,IOPEO-ICPEO)) """ then """ bond_coeff IOPEO-ICPEO 273.199999999999989 1.400000000000000 """ if """ $(is_typelabel(bond,ICPEO-ICPEO)) """ then """ bond_coeff ICPEO-ICPEO 322.715800000000002 1.526000000000000 """ if """ $(is_typelabel(bond,ICPEO-IHPEO)) """ then """ bond_coeff ICPEO-IHPEO 340.617500000000007 1.090000000000000 """ if """ $(is_typelabel(bond,IHPEO-ICPEO)) """ then """ bond_coeff IHPEO-ICPEO 340.617500000000007 1.090000000000000 """ if """ $(is_typelabel(bond,ISCS-IOCS)) """ then """ bond_coeff ISCS-IOCS 380.000000000000000 1.505000000000000 """ 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 -4.1215000000000001634 variable xhi_orig string $(xhi) variable xhi_orig string 4.1215000000000001634 variable ylo_orig string $(ylo) variable ylo_orig string -2.3793999999999999595 variable yhi_orig string $(yhi) variable yhi_orig string 2.3793999999999999595 variable zlo_orig string $(zlo) variable zlo_orig string -6.4953000000000002956 variable zhi_orig string $(zhi) variable zhi_orig string 6.4953000000000002956 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 -4.1008925000000004957 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1008925000000004957 4.1008925000000004957 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1008925000000004957 4.1008925000000004957 y final -2.3675030000000001351 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1008925000000004957 4.1008925000000004957 y final -2.3675030000000001351 2.3675030000000001351 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1008925000000004957 4.1008925000000004957 y final -2.3675030000000001351 2.3675030000000001351 z final -6.4628234999999998323 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1008925000000004957 4.1008925000000004957 y final -2.3675030000000001351 2.3675030000000001351 z final -6.4628234999999998323 6.4628234999999998323 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1008925000000004957 4.1008925000000004957 y final -2.3675030000000001351 2.3675030000000001351 z final -6.4628234999999998323 6.4628234999999998323 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1008925000000004957 4.1008925000000004957 y final -2.3675030000000001351 2.3675030000000001351 z final -6.4628234999999998323 6.4628234999999998323 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1008925000000004957 4.1008925000000004957 y final -2.3675030000000001351 2.3675030000000001351 z final -6.4628234999999998323 6.4628234999999998323 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.1008925 -2.3794 -6.4953) to (4.1008925 2.3794 6.4953) with tilt (0 0 0) triclinic box = (-4.1008925 -2.367503 -6.4953) to (4.1008925 2.367503 6.4953) with tilt (0 0 0) triclinic box = (-4.1008925 -2.367503 -6.4628235) to (4.1008925 2.367503 6.4628235) with tilt (0 0 0) triclinic box = (-4.1008925 -2.367503 -6.4628235) to (4.1008925 2.367503 6.4628235) with tilt (0 0 0) triclinic box = (-4.1008925 -2.367503 -6.4628235) to (4.1008925 2.367503 6.4628235) with tilt (0 0 0) triclinic box = (-4.1008925 -2.367503 -6.4628235) to (4.1008925 2.367503 6.4628235) 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) = 0.30581747 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025219148 estimated relative force accuracy = 7.5946714e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 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) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.35823734 -10.307131 27191.09 27442.413 -4222.7457 -0.012071019 -2.6852802 -0.012250934 -237.6881 26835.519 27083.556 -4167.526 -0.011913169 -2.6501655 -0.012090732 Loop time of 1.893e-06 on 1 procs for 0 steps with 60 atoms 52.8% 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 | | 1.893e-06 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41604 ave 41604 max 41604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41604 Ave neighs/atom = 693.4 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 16583.849839853126468 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 -4.1019228749999996353 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1019228749999996353 4.1019228749999996353 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1019228749999996353 4.1019228749999996353 y final -2.3680978499999998377 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1019228749999996353 4.1019228749999996353 y final -2.3680978499999998377 2.3680978499999998377 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1019228749999996353 4.1019228749999996353 y final -2.3680978499999998377 2.3680978499999998377 z final -6.4644473250000000775 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1019228749999996353 4.1019228749999996353 y final -2.3680978499999998377 2.3680978499999998377 z final -6.4644473250000000775 6.4644473250000000775 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1019228749999996353 4.1019228749999996353 y final -2.3680978499999998377 2.3680978499999998377 z final -6.4644473250000000775 6.4644473250000000775 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1019228749999996353 4.1019228749999996353 y final -2.3680978499999998377 2.3680978499999998377 z final -6.4644473250000000775 6.4644473250000000775 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1019228749999996353 4.1019228749999996353 y final -2.3680978499999998377 2.3680978499999998377 z final -6.4644473250000000775 6.4644473250000000775 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.1019229 -2.367503 -6.4628235) to (4.1019229 2.367503 6.4628235) with tilt (0 0 0) triclinic box = (-4.1019229 -2.3680978 -6.4628235) to (4.1019229 2.3680978 6.4628235) with tilt (0 0 0) triclinic box = (-4.1019229 -2.3680978 -6.4644473) to (4.1019229 2.3680978 6.4644473) with tilt (0 0 0) triclinic box = (-4.1019229 -2.3680978 -6.4644473) to (4.1019229 2.3680978 6.4644473) with tilt (0 0 0) triclinic box = (-4.1019229 -2.3680978 -6.4644473) to (4.1019229 2.3680978 6.4644473) with tilt (0 0 0) triclinic box = (-4.1019229 -2.3680978 -6.4644473) to (4.1019229 2.3680978 6.4644473) 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) = 0.3058054 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.0002523263 estimated relative force accuracy = 7.5987316e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.35510174 -10.307194 24854.118 25104.697 -6199.522 -0.01522115 -2.7106864 -0.01625475 -237.68954 24529.107 24776.41 -6118.4525 -0.015022107 -2.6752394 -0.016042191 Loop time of 8.61e-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 | | 8.61e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41532 ave 41532 max 41532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41532 Ave neighs/atom = 692.2 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 14395.68818935739364 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 -4.1029532500000005513 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1029532500000005513 4.1029532500000005513 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1029532500000005513 4.1029532500000005513 y final -2.3686926999999999843 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1029532500000005513 4.1029532500000005513 y final -2.3686926999999999843 2.3686926999999999843 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1029532500000005513 4.1029532500000005513 y final -2.3686926999999999843 2.3686926999999999843 z final -6.4660711500000003227 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1029532500000005513 4.1029532500000005513 y final -2.3686926999999999843 2.3686926999999999843 z final -6.4660711500000003227 6.4660711500000003227 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1029532500000005513 4.1029532500000005513 y final -2.3686926999999999843 2.3686926999999999843 z final -6.4660711500000003227 6.4660711500000003227 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1029532500000005513 4.1029532500000005513 y final -2.3686926999999999843 2.3686926999999999843 z final -6.4660711500000003227 6.4660711500000003227 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1029532500000005513 4.1029532500000005513 y final -2.3686926999999999843 2.3686926999999999843 z final -6.4660711500000003227 6.4660711500000003227 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.1029533 -2.3680978 -6.4644473) to (4.1029533 2.3680978 6.4644473) with tilt (0 0 0) triclinic box = (-4.1029533 -2.3686927 -6.4644473) to (4.1029533 2.3686927 6.4644473) with tilt (0 0 0) triclinic box = (-4.1029533 -2.3686927 -6.4660712) to (4.1029533 2.3686927 6.4660712) with tilt (0 0 0) triclinic box = (-4.1029533 -2.3686927 -6.4660712) to (4.1029533 2.3686927 6.4660712) with tilt (0 0 0) triclinic box = (-4.1029533 -2.3686927 -6.4660712) to (4.1029533 2.3686927 6.4660712) with tilt (0 0 0) triclinic box = (-4.1029533 -2.3686927 -6.4660712) to (4.1029533 2.3686927 6.4660712) 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) = 0.30579334 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025246126 estimated relative force accuracy = 7.6027959e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.35198211 -10.307248 22529.191 22778.719 -8167.0577 -0.0043232651 -2.7367983 -0.01268647 -237.69078 22234.583 22480.848 -8060.2593 -0.0042667309 -2.7010099 -0.012520572 Loop time of 8.92e-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 | | 8.92e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41532 ave 41532 max 41532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41532 Ave neighs/atom = 692.2 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 12218.390405541673317 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 -4.1039836250000005791 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1039836250000005791 4.1039836250000005791 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1039836250000005791 4.1039836250000005791 y final -2.369287550000000131 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1039836250000005791 4.1039836250000005791 y final -2.369287550000000131 2.369287550000000131 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1039836250000005791 4.1039836250000005791 y final -2.369287550000000131 2.369287550000000131 z final -6.4676949750000005679 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1039836250000005791 4.1039836250000005791 y final -2.369287550000000131 2.369287550000000131 z final -6.4676949750000005679 6.4676949750000005679 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1039836250000005791 4.1039836250000005791 y final -2.369287550000000131 2.369287550000000131 z final -6.4676949750000005679 6.4676949750000005679 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1039836250000005791 4.1039836250000005791 y final -2.369287550000000131 2.369287550000000131 z final -6.4676949750000005679 6.4676949750000005679 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1039836250000005791 4.1039836250000005791 y final -2.369287550000000131 2.369287550000000131 z final -6.4676949750000005679 6.4676949750000005679 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.1039836 -2.3686927 -6.4660712) to (4.1039836 2.3686927 6.4660712) with tilt (0 0 0) triclinic box = (-4.1039836 -2.3692876 -6.4660712) to (4.1039836 2.3692876 6.4660712) with tilt (0 0 0) triclinic box = (-4.1039836 -2.3692876 -6.467695) to (4.1039836 2.3692876 6.467695) with tilt (0 0 0) triclinic box = (-4.1039836 -2.3692876 -6.467695) to (4.1039836 2.3692876 6.467695) with tilt (0 0 0) triclinic box = (-4.1039836 -2.3692876 -6.467695) to (4.1039836 2.3692876 6.467695) with tilt (0 0 0) triclinic box = (-4.1039836 -2.3692876 -6.467695) to (4.1039836 2.3692876 6.467695) 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) = 0.30578128 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025259635 estimated relative force accuracy = 7.6068641e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.34886627 -10.307288 20216.925 20465.507 -10122.435 -0.0097523839 -2.7148673 -0.016337329 -237.69172 19952.553 20197.885 -9990.0662 -0.0096248546 -2.6793657 -0.01612369 Loop time of 7.51e-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 | | 7.51e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41388 ave 41388 max 41388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41388 Ave neighs/atom = 689.8 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 10053.457293813098659 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 -4.1050139999999997187 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1050139999999997187 4.1050139999999997187 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1050139999999997187 4.1050139999999997187 y final -2.3698823999999998335 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1050139999999997187 4.1050139999999997187 y final -2.3698823999999998335 2.3698823999999998335 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1050139999999997187 4.1050139999999997187 y final -2.3698823999999998335 2.3698823999999998335 z final -6.4693187999999999249 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1050139999999997187 4.1050139999999997187 y final -2.3698823999999998335 2.3698823999999998335 z final -6.4693187999999999249 6.4693187999999999249 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1050139999999997187 4.1050139999999997187 y final -2.3698823999999998335 2.3698823999999998335 z final -6.4693187999999999249 6.4693187999999999249 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1050139999999997187 4.1050139999999997187 y final -2.3698823999999998335 2.3698823999999998335 z final -6.4693187999999999249 6.4693187999999999249 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1050139999999997187 4.1050139999999997187 y final -2.3698823999999998335 2.3698823999999998335 z final -6.4693187999999999249 6.4693187999999999249 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.105014 -2.3692876 -6.467695) to (4.105014 2.3692876 6.467695) with tilt (0 0 0) triclinic box = (-4.105014 -2.3698824 -6.467695) to (4.105014 2.3698824 6.467695) with tilt (0 0 0) triclinic box = (-4.105014 -2.3698824 -6.4693188) to (4.105014 2.3698824 6.4693188) with tilt (0 0 0) triclinic box = (-4.105014 -2.3698824 -6.4693188) to (4.105014 2.3698824 6.4693188) with tilt (0 0 0) triclinic box = (-4.105014 -2.3698824 -6.4693188) to (4.105014 2.3698824 6.4693188) with tilt (0 0 0) triclinic box = (-4.105014 -2.3698824 -6.4693188) to (4.105014 2.3698824 6.4693188) 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) = 0.30576922 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025273158 estimated relative force accuracy = 7.6109364e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.34576716 -10.307327 17915.541 18163.422 -12069.61 -0.0056956717 -2.7564115 -0.014104067 -237.69262 17681.264 17925.904 -11911.779 -0.0056211909 -2.7203666 -0.013919632 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41388 ave 41388 max 41388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41388 Ave neighs/atom = 689.8 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 7898.4631316108616375 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 -4.1060443749999997465 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1060443749999997465 4.1060443749999997465 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1060443749999997465 4.1060443749999997465 y final -2.3704772499999999802 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1060443749999997465 4.1060443749999997465 y final -2.3704772499999999802 2.3704772499999999802 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1060443749999997465 4.1060443749999997465 y final -2.3704772499999999802 2.3704772499999999802 z final -6.4709426250000001701 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1060443749999997465 4.1060443749999997465 y final -2.3704772499999999802 2.3704772499999999802 z final -6.4709426250000001701 6.4709426250000001701 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1060443749999997465 4.1060443749999997465 y final -2.3704772499999999802 2.3704772499999999802 z final -6.4709426250000001701 6.4709426250000001701 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1060443749999997465 4.1060443749999997465 y final -2.3704772499999999802 2.3704772499999999802 z final -6.4709426250000001701 6.4709426250000001701 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1060443749999997465 4.1060443749999997465 y final -2.3704772499999999802 2.3704772499999999802 z final -6.4709426250000001701 6.4709426250000001701 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.1060444 -2.3698824 -6.4693188) to (4.1060444 2.3698824 6.4693188) with tilt (0 0 0) triclinic box = (-4.1060444 -2.3704772 -6.4693188) to (4.1060444 2.3704772 6.4693188) with tilt (0 0 0) triclinic box = (-4.1060444 -2.3704772 -6.4709426) to (4.1060444 2.3704772 6.4709426) with tilt (0 0 0) triclinic box = (-4.1060444 -2.3704772 -6.4709426) to (4.1060444 2.3704772 6.4709426) with tilt (0 0 0) triclinic box = (-4.1060444 -2.3704772 -6.4709426) to (4.1060444 2.3704772 6.4709426) with tilt (0 0 0) triclinic box = (-4.1060444 -2.3704772 -6.4709426) to (4.1060444 2.3704772 6.4709426) 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) = 0.30575716 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025286693 estimated relative force accuracy = 7.6150126e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.34267936 -10.307355 15626.047 15872.859 -14005.466 -0.012502706 -2.8165041 -0.013181468 -237.69324 15421.71 15665.294 -13822.321 -0.012339211 -2.7796734 -0.013009098 Loop time of 7.32e-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 | | 7.32e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41316 ave 41316 max 41316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41316 Ave neighs/atom = 688.6 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 5754.8942464171414031 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 -4.1070747500000006625 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1070747500000006625 4.1070747500000006625 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1070747500000006625 4.1070747500000006625 y final -2.3710721000000001268 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1070747500000006625 4.1070747500000006625 y final -2.3710721000000001268 2.3710721000000001268 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1070747500000006625 4.1070747500000006625 y final -2.3710721000000001268 2.3710721000000001268 z final -6.4725664500000004153 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1070747500000006625 4.1070747500000006625 y final -2.3710721000000001268 2.3710721000000001268 z final -6.4725664500000004153 6.4725664500000004153 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1070747500000006625 4.1070747500000006625 y final -2.3710721000000001268 2.3710721000000001268 z final -6.4725664500000004153 6.4725664500000004153 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1070747500000006625 4.1070747500000006625 y final -2.3710721000000001268 2.3710721000000001268 z final -6.4725664500000004153 6.4725664500000004153 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1070747500000006625 4.1070747500000006625 y final -2.3710721000000001268 2.3710721000000001268 z final -6.4725664500000004153 6.4725664500000004153 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.1070748 -2.3704772 -6.4709426) to (4.1070748 2.3704772 6.4709426) with tilt (0 0 0) triclinic box = (-4.1070748 -2.3710721 -6.4709426) to (4.1070748 2.3710721 6.4709426) with tilt (0 0 0) triclinic box = (-4.1070748 -2.3710721 -6.4725665) to (4.1070748 2.3710721 6.4725665) with tilt (0 0 0) triclinic box = (-4.1070748 -2.3710721 -6.4725665) to (4.1070748 2.3710721 6.4725665) with tilt (0 0 0) triclinic box = (-4.1070748 -2.3710721 -6.4725665) to (4.1070748 2.3710721 6.4725665) with tilt (0 0 0) triclinic box = (-4.1070748 -2.3710721 -6.4725665) to (4.1070748 2.3710721 6.4725665) 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) = 0.30574511 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025300242 estimated relative force accuracy = 7.6190928e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.33960607 -10.307372 13348.379 13594.245 -15932.076 -0.0058919322 -2.790331 -0.010364255 -237.69364 13173.825 13416.477 -15723.737 -0.0058148849 -2.7538426 -0.010228724 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41244 ave 41244 max 41244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41244 Ave neighs/atom = 687.4 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 3622.1885014227946158 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 -4.1081051250000006902 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1081051250000006902 4.1081051250000006902 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1081051250000006902 4.1081051250000006902 y final -2.3716669499999998294 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1081051250000006902 4.1081051250000006902 y final -2.3716669499999998294 2.3716669499999998294 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1081051250000006902 4.1081051250000006902 y final -2.3716669499999998294 2.3716669499999998294 z final -6.4741902750000006606 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1081051250000006902 4.1081051250000006902 y final -2.3716669499999998294 2.3716669499999998294 z final -6.4741902750000006606 6.4741902750000006606 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1081051250000006902 4.1081051250000006902 y final -2.3716669499999998294 2.3716669499999998294 z final -6.4741902750000006606 6.4741902750000006606 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1081051250000006902 4.1081051250000006902 y final -2.3716669499999998294 2.3716669499999998294 z final -6.4741902750000006606 6.4741902750000006606 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1081051250000006902 4.1081051250000006902 y final -2.3716669499999998294 2.3716669499999998294 z final -6.4741902750000006606 6.4741902750000006606 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.1081051 -2.3710721 -6.4725665) to (4.1081051 2.3710721 6.4725665) with tilt (0 0 0) triclinic box = (-4.1081051 -2.3716669 -6.4725665) to (4.1081051 2.3716669 6.4725665) with tilt (0 0 0) triclinic box = (-4.1081051 -2.3716669 -6.4741903) to (4.1081051 2.3716669 6.4741903) with tilt (0 0 0) triclinic box = (-4.1081051 -2.3716669 -6.4741903) to (4.1081051 2.3716669 6.4741903) with tilt (0 0 0) triclinic box = (-4.1081051 -2.3716669 -6.4741903) to (4.1081051 2.3716669 6.4741903) with tilt (0 0 0) triclinic box = (-4.1081051 -2.3716669 -6.4741903) to (4.1081051 2.3716669 6.4741903) 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) = 0.30573305 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025313804 estimated relative force accuracy = 7.623177e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.33653702 -10.307384 11082.08 11327.039 -17848.567 -0.0079320388 -2.8374644 -0.013348282 -237.69392 10937.163 11178.919 -17615.166 -0.0078283136 -2.8003597 -0.01317373 Loop time of 8.31e-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 | | 8.31e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41244 ave 41244 max 41244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41244 Ave neighs/atom = 687.4 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 1500.3051403307199507 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 -4.1091354999999998299 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1091354999999998299 4.1091354999999998299 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1091354999999998299 4.1091354999999998299 y final -2.3722617999999999761 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1091354999999998299 4.1091354999999998299 y final -2.3722617999999999761 2.3722617999999999761 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1091354999999998299 4.1091354999999998299 y final -2.3722617999999999761 2.3722617999999999761 z final -6.4758141000000000176 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1091354999999998299 4.1091354999999998299 y final -2.3722617999999999761 2.3722617999999999761 z final -6.4758141000000000176 6.4758141000000000176 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1091354999999998299 4.1091354999999998299 y final -2.3722617999999999761 2.3722617999999999761 z final -6.4758141000000000176 6.4758141000000000176 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1091354999999998299 4.1091354999999998299 y final -2.3722617999999999761 2.3722617999999999761 z final -6.4758141000000000176 6.4758141000000000176 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1091354999999998299 4.1091354999999998299 y final -2.3722617999999999761 2.3722617999999999761 z final -6.4758141000000000176 6.4758141000000000176 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.1091355 -2.3716669 -6.4741903) to (4.1091355 2.3716669 6.4741903) with tilt (0 0 0) triclinic box = (-4.1091355 -2.3722618 -6.4741903) to (4.1091355 2.3722618 6.4741903) with tilt (0 0 0) triclinic box = (-4.1091355 -2.3722618 -6.4758141) to (4.1091355 2.3722618 6.4758141) with tilt (0 0 0) triclinic box = (-4.1091355 -2.3722618 -6.4758141) to (4.1091355 2.3722618 6.4758141) with tilt (0 0 0) triclinic box = (-4.1091355 -2.3722618 -6.4758141) to (4.1091355 2.3722618 6.4758141) with tilt (0 0 0) triclinic box = (-4.1091355 -2.3722618 -6.4758141) to (4.1091355 2.3722618 6.4758141) 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) = 0.305721 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.0002532738 estimated relative force accuracy = 7.6272652e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.33348815 -10.307385 8827.4661 9071.7174 -19754.833 -0.010268456 -2.8756071 -0.018233882 -237.69395 8712.0316 8953.089 -19496.504 -0.010134179 -2.8380035 -0.017995442 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41244 ave 41244 max 41244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41244 Ave neighs/atom = 687.4 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 610.46110801146755875 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 -4.1101658749999998577 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1101658749999998577 4.1101658749999998577 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1101658749999998577 4.1101658749999998577 y final -2.3728566499999996786 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1101658749999998577 4.1101658749999998577 y final -2.3728566499999996786 2.3728566499999996786 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1101658749999998577 4.1101658749999998577 y final -2.3728566499999996786 2.3728566499999996786 z final -6.4774379250000002628 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1101658749999998577 4.1101658749999998577 y final -2.3728566499999996786 2.3728566499999996786 z final -6.4774379250000002628 6.4774379250000002628 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1101658749999998577 4.1101658749999998577 y final -2.3728566499999996786 2.3728566499999996786 z final -6.4774379250000002628 6.4774379250000002628 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1101658749999998577 4.1101658749999998577 y final -2.3728566499999996786 2.3728566499999996786 z final -6.4774379250000002628 6.4774379250000002628 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1101658749999998577 4.1101658749999998577 y final -2.3728566499999996786 2.3728566499999996786 z final -6.4774379250000002628 6.4774379250000002628 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.1101659 -2.3722618 -6.4758141) to (4.1101659 2.3722618 6.4758141) with tilt (0 0 0) triclinic box = (-4.1101659 -2.3728566 -6.4758141) to (4.1101659 2.3728566 6.4758141) with tilt (0 0 0) triclinic box = (-4.1101659 -2.3728566 -6.4774379) to (4.1101659 2.3728566 6.4774379) with tilt (0 0 0) triclinic box = (-4.1101659 -2.3728566 -6.4774379) to (4.1101659 2.3728566 6.4774379) with tilt (0 0 0) triclinic box = (-4.1101659 -2.3728566 -6.4774379) to (4.1101659 2.3728566 6.4774379) with tilt (0 0 0) triclinic box = (-4.1101659 -2.3728566 -6.4774379) to (4.1101659 2.3728566 6.4774379) 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) = 0.30570894 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025340969 estimated relative force accuracy = 7.6313574e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.33044991 -10.307375 6585.2635 6828.5888 -21649.532 -0.011130013 -2.8424901 -0.011810307 -237.69372 6499.1497 6739.2932 -21366.427 -0.010984469 -2.8053196 -0.011655867 Loop time of 7.31e-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 | | 7.31e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41244 ave 41244 max 41244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41244 Ave neighs/atom = 687.4 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 -4.1111962500000007736 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1111962500000007736 4.1111962500000007736 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1111962500000007736 4.1111962500000007736 y final -2.3734515000000002694 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1111962500000007736 4.1111962500000007736 y final -2.3734515000000002694 2.3734515000000002694 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1111962500000007736 4.1111962500000007736 y final -2.3734515000000002694 2.3734515000000002694 z final -6.479061750000000508 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1111962500000007736 4.1111962500000007736 y final -2.3734515000000002694 2.3734515000000002694 z final -6.479061750000000508 6.479061750000000508 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1111962500000007736 4.1111962500000007736 y final -2.3734515000000002694 2.3734515000000002694 z final -6.479061750000000508 6.479061750000000508 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1111962500000007736 4.1111962500000007736 y final -2.3734515000000002694 2.3734515000000002694 z final -6.479061750000000508 6.479061750000000508 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1111962500000007736 4.1111962500000007736 y final -2.3734515000000002694 2.3734515000000002694 z final -6.479061750000000508 6.479061750000000508 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.1111963 -2.3728566 -6.4774379) to (4.1111963 2.3728566 6.4774379) with tilt (0 0 0) triclinic box = (-4.1111963 -2.3734515 -6.4774379) to (4.1111963 2.3734515 6.4774379) with tilt (0 0 0) triclinic box = (-4.1111963 -2.3734515 -6.4790618) to (4.1111963 2.3734515 6.4790618) with tilt (0 0 0) triclinic box = (-4.1111963 -2.3734515 -6.4790618) to (4.1111963 2.3734515 6.4790618) with tilt (0 0 0) triclinic box = (-4.1111963 -2.3734515 -6.4790618) to (4.1111963 2.3734515 6.4790618) with tilt (0 0 0) triclinic box = (-4.1111963 -2.3734515 -6.4790618) to (4.1111963 2.3734515 6.4790618) 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) = 0.30433799 grid = 15 10 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00028164118 estimated relative force accuracy = 8.4815404e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13224 3000 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.535 | 7.535 | 7.535 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.32741842 -10.307359 4353.0075 4595.3488 -23535.856 -0.0075957556 -2.9028651 -0.012028683 -237.69335 4296.0844 4535.2567 -23228.084 -0.007496428 -2.8649051 -0.011871387 Loop time of 8.12e-07 on 1 procs for 0 steps with 60 atoms 123.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.12e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41100 ave 41100 max 41100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41100 Ave neighs/atom = 685 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 -4.1122266249999999133 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1122266249999999133 4.1122266249999999133 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1122266249999999133 4.1122266249999999133 y final -2.3740463499999999719 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1122266249999999133 4.1122266249999999133 y final -2.3740463499999999719 2.3740463499999999719 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1122266249999999133 4.1122266249999999133 y final -2.3740463499999999719 2.3740463499999999719 z final -6.4806855750000007532 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1122266249999999133 4.1122266249999999133 y final -2.3740463499999999719 2.3740463499999999719 z final -6.4806855750000007532 6.4806855750000007532 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1122266249999999133 4.1122266249999999133 y final -2.3740463499999999719 2.3740463499999999719 z final -6.4806855750000007532 6.4806855750000007532 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1122266249999999133 4.1122266249999999133 y final -2.3740463499999999719 2.3740463499999999719 z final -6.4806855750000007532 6.4806855750000007532 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1122266249999999133 4.1122266249999999133 y final -2.3740463499999999719 2.3740463499999999719 z final -6.4806855750000007532 6.4806855750000007532 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.1122266 -2.3734515 -6.4790618) to (4.1122266 2.3734515 6.4790618) with tilt (0 0 0) triclinic box = (-4.1122266 -2.3740463 -6.4790618) to (4.1122266 2.3740463 6.4790618) with tilt (0 0 0) triclinic box = (-4.1122266 -2.3740463 -6.4806856) to (4.1122266 2.3740463 6.4806856) with tilt (0 0 0) triclinic box = (-4.1122266 -2.3740463 -6.4806856) to (4.1122266 2.3740463 6.4806856) with tilt (0 0 0) triclinic box = (-4.1122266 -2.3740463 -6.4806856) to (4.1122266 2.3740463 6.4806856) with tilt (0 0 0) triclinic box = (-4.1122266 -2.3740463 -6.4806856) to (4.1122266 2.3740463 6.4806856) 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) = 0.30568484 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025368186 estimated relative force accuracy = 7.6395538e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.3244008 -10.307332 2133.9963 2375.5458 -25412.927 -0.0077176655 -2.9220795 -0.011489038 -237.69273 2106.0906 2344.4814 -25080.609 -0.0076167436 -2.8838682 -0.011338799 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41100 ave 41100 max 41100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41100 Ave neighs/atom = 685 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 -4.1132569999999999411 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1132569999999999411 4.1132569999999999411 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1132569999999999411 4.1132569999999999411 y final -2.3746412000000001186 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1132569999999999411 4.1132569999999999411 y final -2.3746412000000001186 2.3746412000000001186 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1132569999999999411 4.1132569999999999411 y final -2.3746412000000001186 2.3746412000000001186 z final -6.4823094000000001103 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1132569999999999411 4.1132569999999999411 y final -2.3746412000000001186 2.3746412000000001186 z final -6.4823094000000001103 6.4823094000000001103 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1132569999999999411 4.1132569999999999411 y final -2.3746412000000001186 2.3746412000000001186 z final -6.4823094000000001103 6.4823094000000001103 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1132569999999999411 4.1132569999999999411 y final -2.3746412000000001186 2.3746412000000001186 z final -6.4823094000000001103 6.4823094000000001103 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1132569999999999411 4.1132569999999999411 y final -2.3746412000000001186 2.3746412000000001186 z final -6.4823094000000001103 6.4823094000000001103 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.113257 -2.3740463 -6.4806856) to (4.113257 2.3740463 6.4806856) with tilt (0 0 0) triclinic box = (-4.113257 -2.3746412 -6.4806856) to (4.113257 2.3746412 6.4806856) with tilt (0 0 0) triclinic box = (-4.113257 -2.3746412 -6.4823094) to (4.113257 2.3746412 6.4823094) with tilt (0 0 0) triclinic box = (-4.113257 -2.3746412 -6.4823094) to (4.113257 2.3746412 6.4823094) with tilt (0 0 0) triclinic box = (-4.113257 -2.3746412 -6.4823094) to (4.113257 2.3746412 6.4823094) with tilt (0 0 0) triclinic box = (-4.113257 -2.3746412 -6.4823094) to (4.113257 2.3746412 6.4823094) 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) = 0.30567279 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025381814 estimated relative force accuracy = 7.6436579e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.32139665 -10.307307 -75.90556 164.89659 -27280.664 -0.010693221 -2.9508434 -0.013524791 -237.69214 -74.912963 162.74028 -26923.922 -0.010553388 -2.912256 -0.01334793 Loop time of 8.12e-07 on 1 procs for 0 steps with 60 atoms 123.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.12e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41064 ave 41064 max 41064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41064 Ave neighs/atom = 684.4 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 -4.1142873749999999688 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1142873749999999688 4.1142873749999999688 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1142873749999999688 4.1142873749999999688 y final -2.3752360499999998211 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1142873749999999688 4.1142873749999999688 y final -2.3752360499999998211 2.3752360499999998211 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1142873749999999688 4.1142873749999999688 y final -2.3752360499999998211 2.3752360499999998211 z final -6.4839332250000003555 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1142873749999999688 4.1142873749999999688 y final -2.3752360499999998211 2.3752360499999998211 z final -6.4839332250000003555 6.4839332250000003555 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1142873749999999688 4.1142873749999999688 y final -2.3752360499999998211 2.3752360499999998211 z final -6.4839332250000003555 6.4839332250000003555 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1142873749999999688 4.1142873749999999688 y final -2.3752360499999998211 2.3752360499999998211 z final -6.4839332250000003555 6.4839332250000003555 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1142873749999999688 4.1142873749999999688 y final -2.3752360499999998211 2.3752360499999998211 z final -6.4839332250000003555 6.4839332250000003555 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.1142874 -2.3746412 -6.4823094) to (4.1142874 2.3746412 6.4823094) with tilt (0 0 0) triclinic box = (-4.1142874 -2.375236 -6.4823094) to (4.1142874 2.375236 6.4823094) with tilt (0 0 0) triclinic box = (-4.1142874 -2.375236 -6.4839332) to (4.1142874 2.375236 6.4839332) with tilt (0 0 0) triclinic box = (-4.1142874 -2.375236 -6.4839332) to (4.1142874 2.375236 6.4839332) with tilt (0 0 0) triclinic box = (-4.1142874 -2.375236 -6.4839332) to (4.1142874 2.375236 6.4839332) with tilt (0 0 0) triclinic box = (-4.1142874 -2.375236 -6.4839332) to (4.1142874 2.375236 6.4839332) 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) = 0.30566074 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025395456 estimated relative force accuracy = 7.647766e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.31840152 -10.30726 -2271.9885 -2032.3384 -29137.853 -0.0050759229 -2.9393239 -0.010452399 -237.69105 -2242.2783 -2005.7621 -28756.825 -0.0050095464 -2.9008872 -0.010315715 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41028 ave 41028 max 41028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41028 Ave neighs/atom = 683.8 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 -4.1153177499999999966 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1153177499999999966 4.1153177499999999966 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1153177499999999966 4.1153177499999999966 y final -2.3758308999999999678 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1153177499999999966 4.1153177499999999966 y final -2.3758308999999999678 2.3758308999999999678 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1153177499999999966 4.1153177499999999966 y final -2.3758308999999999678 2.3758308999999999678 z final -6.4855570500000006007 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1153177499999999966 4.1153177499999999966 y final -2.3758308999999999678 2.3758308999999999678 z final -6.4855570500000006007 6.4855570500000006007 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1153177499999999966 4.1153177499999999966 y final -2.3758308999999999678 2.3758308999999999678 z final -6.4855570500000006007 6.4855570500000006007 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1153177499999999966 4.1153177499999999966 y final -2.3758308999999999678 2.3758308999999999678 z final -6.4855570500000006007 6.4855570500000006007 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1153177499999999966 4.1153177499999999966 y final -2.3758308999999999678 2.3758308999999999678 z final -6.4855570500000006007 6.4855570500000006007 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.1153177 -2.375236 -6.4839332) to (4.1153177 2.375236 6.4839332) with tilt (0 0 0) triclinic box = (-4.1153177 -2.3758309 -6.4839332) to (4.1153177 2.3758309 6.4839332) with tilt (0 0 0) triclinic box = (-4.1153177 -2.3758309 -6.4855571) to (4.1153177 2.3758309 6.4855571) with tilt (0 0 0) triclinic box = (-4.1153177 -2.3758309 -6.4855571) to (4.1153177 2.3758309 6.4855571) with tilt (0 0 0) triclinic box = (-4.1153177 -2.3758309 -6.4855571) to (4.1153177 2.3758309 6.4855571) with tilt (0 0 0) triclinic box = (-4.1153177 -2.3758309 -6.4855571) to (4.1153177 2.3758309 6.4855571) 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) = 0.30564869 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.0002540911 estimated relative force accuracy = 7.6518781e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.31541791 -10.30721 -4458.0664 -4218.9333 -30985.962 -0.0058231312 -2.9414962 -0.01002277 -237.68991 -4399.7695 -4163.7634 -30580.767 -0.0057469836 -2.9030311 -0.0098917048 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40956 ave 40956 max 40956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40956 Ave neighs/atom = 682.6 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 -4.1163481250000000244 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1163481250000000244 4.1163481250000000244 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1163481250000000244 4.1163481250000000244 y final -2.3764257500000001144 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1163481250000000244 4.1163481250000000244 y final -2.3764257500000001144 2.3764257500000001144 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1163481250000000244 4.1163481250000000244 y final -2.3764257500000001144 2.3764257500000001144 z final -6.4871808750000008459 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1163481250000000244 4.1163481250000000244 y final -2.3764257500000001144 2.3764257500000001144 z final -6.4871808750000008459 6.4871808750000008459 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1163481250000000244 4.1163481250000000244 y final -2.3764257500000001144 2.3764257500000001144 z final -6.4871808750000008459 6.4871808750000008459 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1163481250000000244 4.1163481250000000244 y final -2.3764257500000001144 2.3764257500000001144 z final -6.4871808750000008459 6.4871808750000008459 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1163481250000000244 4.1163481250000000244 y final -2.3764257500000001144 2.3764257500000001144 z final -6.4871808750000008459 6.4871808750000008459 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.1163481 -2.3758309 -6.4855571) to (4.1163481 2.3758309 6.4855571) with tilt (0 0 0) triclinic box = (-4.1163481 -2.3764258 -6.4855571) to (4.1163481 2.3764258 6.4855571) with tilt (0 0 0) triclinic box = (-4.1163481 -2.3764258 -6.4871809) to (4.1163481 2.3764258 6.4871809) with tilt (0 0 0) triclinic box = (-4.1163481 -2.3764258 -6.4871809) to (4.1163481 2.3764258 6.4871809) with tilt (0 0 0) triclinic box = (-4.1163481 -2.3764258 -6.4871809) to (4.1163481 2.3764258 6.4871809) with tilt (0 0 0) triclinic box = (-4.1163481 -2.3764258 -6.4871809) to (4.1163481 2.3764258 6.4871809) 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) = 0.30563664 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025422778 estimated relative force accuracy = 7.6559942e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.31244486 -10.307156 -6633.7486 -6395.6849 -32824.128 -0.0098534476 -3.0209709 -0.012305001 -237.68867 -6547.0008 -6312.0503 -32394.896 -0.0097245967 -2.9814665 -0.012144092 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40956 ave 40956 max 40956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40956 Ave neighs/atom = 682.6 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 -4.1173785000000000522 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1173785000000000522 4.1173785000000000522 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1173785000000000522 4.1173785000000000522 y final -2.377020599999999817 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1173785000000000522 4.1173785000000000522 y final -2.377020599999999817 2.377020599999999817 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1173785000000000522 4.1173785000000000522 y final -2.377020599999999817 2.377020599999999817 z final -6.4888047000000002029 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1173785000000000522 4.1173785000000000522 y final -2.377020599999999817 2.377020599999999817 z final -6.4888047000000002029 6.4888047000000002029 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1173785000000000522 4.1173785000000000522 y final -2.377020599999999817 2.377020599999999817 z final -6.4888047000000002029 6.4888047000000002029 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1173785000000000522 4.1173785000000000522 y final -2.377020599999999817 2.377020599999999817 z final -6.4888047000000002029 6.4888047000000002029 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1173785000000000522 4.1173785000000000522 y final -2.377020599999999817 2.377020599999999817 z final -6.4888047000000002029 6.4888047000000002029 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.1173785 -2.3764258 -6.4871809) to (4.1173785 2.3764258 6.4871809) with tilt (0 0 0) triclinic box = (-4.1173785 -2.3770206 -6.4871809) to (4.1173785 2.3770206 6.4871809) with tilt (0 0 0) triclinic box = (-4.1173785 -2.3770206 -6.4888047) to (4.1173785 2.3770206 6.4888047) with tilt (0 0 0) triclinic box = (-4.1173785 -2.3770206 -6.4888047) to (4.1173785 2.3770206 6.4888047) with tilt (0 0 0) triclinic box = (-4.1173785 -2.3770206 -6.4888047) to (4.1173785 2.3770206 6.4888047) with tilt (0 0 0) triclinic box = (-4.1173785 -2.3770206 -6.4888047) to (4.1173785 2.3770206 6.4888047) 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) = 0.30562459 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.0002543646 estimated relative force accuracy = 7.6601143e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.30948867 -10.30709 -8797.384 -8560.2568 -34653.033 -0.0083621664 -2.9933249 -0.018063914 -237.68714 -8682.343 -8448.3166 -34199.885 -0.0082528166 -2.954182 -0.017827697 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40956 ave 40956 max 40956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40956 Ave neighs/atom = 682.6 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 -4.11840887500000008 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.11840887500000008 4.11840887500000008 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.11840887500000008 4.11840887500000008 y final -2.3776154499999999636 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.11840887500000008 4.11840887500000008 y final -2.3776154499999999636 2.3776154499999999636 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.11840887500000008 4.11840887500000008 y final -2.3776154499999999636 2.3776154499999999636 z final -6.4904285250000004481 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.11840887500000008 4.11840887500000008 y final -2.3776154499999999636 2.3776154499999999636 z final -6.4904285250000004481 6.4904285250000004481 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.11840887500000008 4.11840887500000008 y final -2.3776154499999999636 2.3776154499999999636 z final -6.4904285250000004481 6.4904285250000004481 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.11840887500000008 4.11840887500000008 y final -2.3776154499999999636 2.3776154499999999636 z final -6.4904285250000004481 6.4904285250000004481 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.11840887500000008 4.11840887500000008 y final -2.3776154499999999636 2.3776154499999999636 z final -6.4904285250000004481 6.4904285250000004481 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.1184089 -2.3770206 -6.4888047) to (4.1184089 2.3770206 6.4888047) with tilt (0 0 0) triclinic box = (-4.1184089 -2.3776154 -6.4888047) to (4.1184089 2.3776154 6.4888047) with tilt (0 0 0) triclinic box = (-4.1184089 -2.3776154 -6.4904285) to (4.1184089 2.3776154 6.4904285) with tilt (0 0 0) triclinic box = (-4.1184089 -2.3776154 -6.4904285) to (4.1184089 2.3776154 6.4904285) with tilt (0 0 0) triclinic box = (-4.1184089 -2.3776154 -6.4904285) to (4.1184089 2.3776154 6.4904285) with tilt (0 0 0) triclinic box = (-4.1184089 -2.3776154 -6.4904285) to (4.1184089 2.3776154 6.4904285) 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) = 0.30561255 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025450154 estimated relative force accuracy = 7.6642383e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.30653948 -10.307016 -10950.385 -10713.946 -36472.881 -0.0089395581 -3.0516783 -0.013937704 -237.68545 -10807.19 -10573.843 -35995.935 -0.0088226579 -3.0117724 -0.013755445 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40956 ave 40956 max 40956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40956 Ave neighs/atom = 682.6 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 -4.1194392500000001078 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1194392500000001078 4.1194392500000001078 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1194392500000001078 4.1194392500000001078 y final -2.3782103000000001103 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1194392500000001078 4.1194392500000001078 y final -2.3782103000000001103 2.3782103000000001103 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1194392500000001078 4.1194392500000001078 y final -2.3782103000000001103 2.3782103000000001103 z final -6.4920523500000006933 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1194392500000001078 4.1194392500000001078 y final -2.3782103000000001103 2.3782103000000001103 z final -6.4920523500000006933 6.4920523500000006933 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1194392500000001078 4.1194392500000001078 y final -2.3782103000000001103 2.3782103000000001103 z final -6.4920523500000006933 6.4920523500000006933 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1194392500000001078 4.1194392500000001078 y final -2.3782103000000001103 2.3782103000000001103 z final -6.4920523500000006933 6.4920523500000006933 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1194392500000001078 4.1194392500000001078 y final -2.3782103000000001103 2.3782103000000001103 z final -6.4920523500000006933 6.4920523500000006933 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.1194393 -2.3776154 -6.4904285) to (4.1194393 2.3776154 6.4904285) with tilt (0 0 0) triclinic box = (-4.1194393 -2.3782103 -6.4904285) to (4.1194393 2.3782103 6.4904285) with tilt (0 0 0) triclinic box = (-4.1194393 -2.3782103 -6.4920524) to (4.1194393 2.3782103 6.4920524) with tilt (0 0 0) triclinic box = (-4.1194393 -2.3782103 -6.4920524) to (4.1194393 2.3782103 6.4920524) with tilt (0 0 0) triclinic box = (-4.1194393 -2.3782103 -6.4920524) to (4.1194393 2.3782103 6.4920524) with tilt (0 0 0) triclinic box = (-4.1194393 -2.3782103 -6.4920524) to (4.1194393 2.3782103 6.4920524) 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) = 0.3056005 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025463862 estimated relative force accuracy = 7.6683664e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.30359907 -10.306938 -13093.068 -12857.512 -38282.648 -0.012351362 -3.0362015 -0.011884245 -237.68364 -12921.853 -12689.377 -37782.036 -0.012189847 -2.9964979 -0.011728838 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40956 ave 40956 max 40956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40956 Ave neighs/atom = 682.6 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 -4.1204696250000001356 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1204696250000001356 4.1204696250000001356 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1204696250000001356 4.1204696250000001356 y final -2.3788051499999998128 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1204696250000001356 4.1204696250000001356 y final -2.3788051499999998128 2.3788051499999998128 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1204696250000001356 4.1204696250000001356 y final -2.3788051499999998128 2.3788051499999998128 z final -6.4936761750000000504 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1204696250000001356 4.1204696250000001356 y final -2.3788051499999998128 2.3788051499999998128 z final -6.4936761750000000504 6.4936761750000000504 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1204696250000001356 4.1204696250000001356 y final -2.3788051499999998128 2.3788051499999998128 z final -6.4936761750000000504 6.4936761750000000504 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1204696250000001356 4.1204696250000001356 y final -2.3788051499999998128 2.3788051499999998128 z final -6.4936761750000000504 6.4936761750000000504 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1204696250000001356 4.1204696250000001356 y final -2.3788051499999998128 2.3788051499999998128 z final -6.4936761750000000504 6.4936761750000000504 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.1204696 -2.3782103 -6.4920524) to (4.1204696 2.3782103 6.4920524) with tilt (0 0 0) triclinic box = (-4.1204696 -2.3788051 -6.4920524) to (4.1204696 2.3788051 6.4920524) with tilt (0 0 0) triclinic box = (-4.1204696 -2.3788051 -6.4936762) to (4.1204696 2.3788051 6.4936762) with tilt (0 0 0) triclinic box = (-4.1204696 -2.3788051 -6.4936762) to (4.1204696 2.3788051 6.4936762) with tilt (0 0 0) triclinic box = (-4.1204696 -2.3788051 -6.4936762) to (4.1204696 2.3788051 6.4936762) with tilt (0 0 0) triclinic box = (-4.1204696 -2.3788051 -6.4936762) to (4.1204696 2.3788051 6.4936762) 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) = 0.30558846 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025477583 estimated relative force accuracy = 7.6724983e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.30067609 -10.306841 -15220.602 -14985.943 -40082.779 -0.012092886 -3.0563419 -0.0096207755 -237.68139 -15021.566 -14789.976 -39558.627 -0.011934751 -3.0163749 -0.0094949672 Loop time of 9.92e-07 on 1 procs for 0 steps with 60 atoms 302.4% 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 | | 9.92e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40956 ave 40956 max 40956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40956 Ave neighs/atom = 682.6 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 -4.1215000000000001634 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1215000000000001634 4.1215000000000001634 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1215000000000001634 4.1215000000000001634 y final -2.3793999999999999595 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1215000000000001634 4.1215000000000001634 y final -2.3793999999999999595 2.3793999999999999595 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1215000000000001634 4.1215000000000001634 y final -2.3793999999999999595 2.3793999999999999595 z final -6.4953000000000002956 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1215000000000001634 4.1215000000000001634 y final -2.3793999999999999595 2.3793999999999999595 z final -6.4953000000000002956 6.4953000000000002956 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1215000000000001634 4.1215000000000001634 y final -2.3793999999999999595 2.3793999999999999595 z final -6.4953000000000002956 6.4953000000000002956 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1215000000000001634 4.1215000000000001634 y final -2.3793999999999999595 2.3793999999999999595 z final -6.4953000000000002956 6.4953000000000002956 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1215000000000001634 4.1215000000000001634 y final -2.3793999999999999595 2.3793999999999999595 z final -6.4953000000000002956 6.4953000000000002956 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.1215 -2.3788051 -6.4936762) to (4.1215 2.3788051 6.4936762) with tilt (0 0 0) triclinic box = (-4.1215 -2.3794 -6.4936762) to (4.1215 2.3794 6.4936762) with tilt (0 0 0) triclinic box = (-4.1215 -2.3794 -6.4953) to (4.1215 2.3794 6.4953) with tilt (0 0 0) triclinic box = (-4.1215 -2.3794 -6.4953) to (4.1215 2.3794 6.4953) with tilt (0 0 0) triclinic box = (-4.1215 -2.3794 -6.4953) to (4.1215 2.3794 6.4953) with tilt (0 0 0) triclinic box = (-4.1215 -2.3794 -6.4953) to (4.1215 2.3794 6.4953) 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) = 0.30557642 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025491317 estimated relative force accuracy = 7.6766343e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.29775972 -10.306744 -17340.784 -17106.81 -41874.467 -0.00072979201 -3.1049483 -0.010181051 -237.67917 -17114.024 -16883.108 -41326.885 -0.00072024872 -3.0643458 -0.010047916 Loop time of 8.61e-07 on 1 procs for 0 steps with 60 atoms 116.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.61e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40956 ave 40956 max 40956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40956 Ave neighs/atom = 682.6 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 -4.1225303750000001912 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1225303750000001912 4.1225303750000001912 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1225303750000001912 4.1225303750000001912 y final -2.3799948500000001061 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1225303750000001912 4.1225303750000001912 y final -2.3799948500000001061 2.3799948500000001061 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1225303750000001912 4.1225303750000001912 y final -2.3799948500000001061 2.3799948500000001061 z final -6.4969238250000005408 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1225303750000001912 4.1225303750000001912 y final -2.3799948500000001061 2.3799948500000001061 z final -6.4969238250000005408 6.4969238250000005408 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1225303750000001912 4.1225303750000001912 y final -2.3799948500000001061 2.3799948500000001061 z final -6.4969238250000005408 6.4969238250000005408 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1225303750000001912 4.1225303750000001912 y final -2.3799948500000001061 2.3799948500000001061 z final -6.4969238250000005408 6.4969238250000005408 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1225303750000001912 4.1225303750000001912 y final -2.3799948500000001061 2.3799948500000001061 z final -6.4969238250000005408 6.4969238250000005408 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.1225304 -2.3794 -6.4953) to (4.1225304 2.3794 6.4953) with tilt (0 0 0) triclinic box = (-4.1225304 -2.3799949 -6.4953) to (4.1225304 2.3799949 6.4953) with tilt (0 0 0) triclinic box = (-4.1225304 -2.3799949 -6.4969238) to (4.1225304 2.3799949 6.4969238) with tilt (0 0 0) triclinic box = (-4.1225304 -2.3799949 -6.4969238) to (4.1225304 2.3799949 6.4969238) with tilt (0 0 0) triclinic box = (-4.1225304 -2.3799949 -6.4969238) to (4.1225304 2.3799949 6.4969238) with tilt (0 0 0) triclinic box = (-4.1225304 -2.3799949 -6.4969238) to (4.1225304 2.3799949 6.4969238) 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) = 0.30556438 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025505064 estimated relative force accuracy = 7.6807742e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.29485605 -10.306642 -19451.584 -19218.635 -43657.302 -0.0082456746 -3.0741858 -0.01251175 -237.67682 -19197.221 -18967.318 -43086.407 -0.0081378481 -3.0339855 -0.012348137 Loop time of 8.12e-07 on 1 procs for 0 steps with 60 atoms 123.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.12e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40814 ave 40814 max 40814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40814 Ave neighs/atom = 680.23333 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 -4.123560750000000219 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.123560750000000219 4.123560750000000219 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.123560750000000219 4.123560750000000219 y final -2.3805896999999998087 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.123560750000000219 4.123560750000000219 y final -2.3805896999999998087 2.3805896999999998087 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.123560750000000219 4.123560750000000219 y final -2.3805896999999998087 2.3805896999999998087 z final -6.4985476499999998978 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.123560750000000219 4.123560750000000219 y final -2.3805896999999998087 2.3805896999999998087 z final -6.4985476499999998978 6.4985476499999998978 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.123560750000000219 4.123560750000000219 y final -2.3805896999999998087 2.3805896999999998087 z final -6.4985476499999998978 6.4985476499999998978 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.123560750000000219 4.123560750000000219 y final -2.3805896999999998087 2.3805896999999998087 z final -6.4985476499999998978 6.4985476499999998978 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.123560750000000219 4.123560750000000219 y final -2.3805896999999998087 2.3805896999999998087 z final -6.4985476499999998978 6.4985476499999998978 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.1235608 -2.3799949 -6.4969238) to (4.1235608 2.3799949 6.4969238) with tilt (0 0 0) triclinic box = (-4.1235608 -2.3805897 -6.4969238) to (4.1235608 2.3805897 6.4969238) with tilt (0 0 0) triclinic box = (-4.1235608 -2.3805897 -6.4985476) to (4.1235608 2.3805897 6.4985476) with tilt (0 0 0) triclinic box = (-4.1235608 -2.3805897 -6.4985476) to (4.1235608 2.3805897 6.4985476) with tilt (0 0 0) triclinic box = (-4.1235608 -2.3805897 -6.4985476) to (4.1235608 2.3805897 6.4985476) with tilt (0 0 0) triclinic box = (-4.1235608 -2.3805897 -6.4985476) to (4.1235608 2.3805897 6.4985476) 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) = 0.30555234 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025518824 estimated relative force accuracy = 7.6849182e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.29196604 -10.306522 -21546.807 -21314.736 -45427.989 -0.0038122036 -3.1065306 -0.014772563 -237.67405 -21265.046 -21036.009 -44833.94 -0.0037623524 -3.0659073 -0.014579386 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40805 ave 40805 max 40805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40805 Ave neighs/atom = 680.08333 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 -4.1245911250000002468 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1245911250000002468 4.1245911250000002468 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1245911250000002468 4.1245911250000002468 y final -2.3811845499999999554 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1245911250000002468 4.1245911250000002468 y final -2.3811845499999999554 2.3811845499999999554 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1245911250000002468 4.1245911250000002468 y final -2.3811845499999999554 2.3811845499999999554 z final -6.500171475000000143 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1245911250000002468 4.1245911250000002468 y final -2.3811845499999999554 2.3811845499999999554 z final -6.500171475000000143 6.500171475000000143 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1245911250000002468 4.1245911250000002468 y final -2.3811845499999999554 2.3811845499999999554 z final -6.500171475000000143 6.500171475000000143 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1245911250000002468 4.1245911250000002468 y final -2.3811845499999999554 2.3811845499999999554 z final -6.500171475000000143 6.500171475000000143 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1245911250000002468 4.1245911250000002468 y final -2.3811845499999999554 2.3811845499999999554 z final -6.500171475000000143 6.500171475000000143 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.1245911 -2.3805897 -6.4985476) to (4.1245911 2.3805897 6.4985476) with tilt (0 0 0) triclinic box = (-4.1245911 -2.3811845 -6.4985476) to (4.1245911 2.3811845 6.4985476) with tilt (0 0 0) triclinic box = (-4.1245911 -2.3811845 -6.5001715) to (4.1245911 2.3811845 6.5001715) with tilt (0 0 0) triclinic box = (-4.1245911 -2.3811845 -6.5001715) to (4.1245911 2.3811845 6.5001715) with tilt (0 0 0) triclinic box = (-4.1245911 -2.3811845 -6.5001715) to (4.1245911 2.3811845 6.5001715) with tilt (0 0 0) triclinic box = (-4.1245911 -2.3811845 -6.5001715) to (4.1245911 2.3811845 6.5001715) 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) = 0.3055403 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025532598 estimated relative force accuracy = 7.689066e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.28908327 -10.306403 -23634.568 -23403.035 -47192.643 -0.0079782709 -3.190038 -0.011941991 -237.67131 -23325.505 -23097 -46575.518 -0.0078739412 -3.1483227 -0.011785829 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40632 ave 40632 max 40632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40632 Ave neighs/atom = 677.2 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 -4.1256214999999993864 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1256214999999993864 4.1256214999999993864 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1256214999999993864 4.1256214999999993864 y final -2.3817793999999996579 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1256214999999993864 4.1256214999999993864 y final -2.3817793999999996579 2.3817793999999996579 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1256214999999993864 4.1256214999999993864 y final -2.3817793999999996579 2.3817793999999996579 z final -6.5017952999999995001 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1256214999999993864 4.1256214999999993864 y final -2.3817793999999996579 2.3817793999999996579 z final -6.5017952999999995001 6.5017952999999995001 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1256214999999993864 4.1256214999999993864 y final -2.3817793999999996579 2.3817793999999996579 z final -6.5017952999999995001 6.5017952999999995001 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1256214999999993864 4.1256214999999993864 y final -2.3817793999999996579 2.3817793999999996579 z final -6.5017952999999995001 6.5017952999999995001 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1256214999999993864 4.1256214999999993864 y final -2.3817793999999996579 2.3817793999999996579 z final -6.5017952999999995001 6.5017952999999995001 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.1256215 -2.3811845 -6.5001715) to (4.1256215 2.3811845 6.5001715) with tilt (0 0 0) triclinic box = (-4.1256215 -2.3817794 -6.5001715) to (4.1256215 2.3817794 6.5001715) with tilt (0 0 0) triclinic box = (-4.1256215 -2.3817794 -6.5017953) to (4.1256215 2.3817794 6.5017953) with tilt (0 0 0) triclinic box = (-4.1256215 -2.3817794 -6.5017953) to (4.1256215 2.3817794 6.5017953) with tilt (0 0 0) triclinic box = (-4.1256215 -2.3817794 -6.5017953) to (4.1256215 2.3817794 6.5017953) with tilt (0 0 0) triclinic box = (-4.1256215 -2.3817794 -6.5017953) to (4.1256215 2.3817794 6.5017953) 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) = 0.30552826 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025546385 estimated relative force accuracy = 7.6932179e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.28620966 -10.306276 -25711.789 -25481.397 -48946.657 -0.0074804253 -3.135487 -0.013641719 -237.66838 -25375.563 -25148.184 -48306.595 -0.0073826058 -3.094485 -0.01346333 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40560 ave 40560 max 40560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40560 Ave neighs/atom = 676 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 -4.1266518750000003024 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1266518750000003024 4.1266518750000003024 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1266518750000003024 4.1266518750000003024 y final -2.3823742499999998046 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1266518750000003024 4.1266518750000003024 y final -2.3823742499999998046 2.3823742499999998046 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1266518750000003024 4.1266518750000003024 y final -2.3823742499999998046 2.3823742499999998046 z final -6.5034191249999997453 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1266518750000003024 4.1266518750000003024 y final -2.3823742499999998046 2.3823742499999998046 z final -6.5034191249999997453 6.5034191249999997453 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1266518750000003024 4.1266518750000003024 y final -2.3823742499999998046 2.3823742499999998046 z final -6.5034191249999997453 6.5034191249999997453 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1266518750000003024 4.1266518750000003024 y final -2.3823742499999998046 2.3823742499999998046 z final -6.5034191249999997453 6.5034191249999997453 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1266518750000003024 4.1266518750000003024 y final -2.3823742499999998046 2.3823742499999998046 z final -6.5034191249999997453 6.5034191249999997453 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.1266519 -2.3817794 -6.5017953) to (4.1266519 2.3817794 6.5017953) with tilt (0 0 0) triclinic box = (-4.1266519 -2.3823742 -6.5017953) to (4.1266519 2.3823742 6.5017953) with tilt (0 0 0) triclinic box = (-4.1266519 -2.3823742 -6.5034191) to (4.1266519 2.3823742 6.5034191) with tilt (0 0 0) triclinic box = (-4.1266519 -2.3823742 -6.5034191) to (4.1266519 2.3823742 6.5034191) with tilt (0 0 0) triclinic box = (-4.1266519 -2.3823742 -6.5034191) to (4.1266519 2.3823742 6.5034191) with tilt (0 0 0) triclinic box = (-4.1266519 -2.3823742 -6.5034191) to (4.1266519 2.3823742 6.5034191) 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) = 0.30551622 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025560185 estimated relative force accuracy = 7.6973737e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.28335491 -10.306137 -27779.629 -27549.948 -50691.092 -0.0054656992 -3.1851275 -0.015906328 -237.66518 -27416.362 -27189.685 -50028.219 -0.0053942257 -3.1434764 -0.015698325 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40488 ave 40488 max 40488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40488 Ave neighs/atom = 674.8 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 -4.1276822500000003302 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1276822500000003302 4.1276822500000003302 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1276822500000003302 4.1276822500000003302 y final -2.3829690999999999512 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1276822500000003302 4.1276822500000003302 y final -2.3829690999999999512 2.3829690999999999512 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1276822500000003302 4.1276822500000003302 y final -2.3829690999999999512 2.3829690999999999512 z final -6.5050429500000008787 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1276822500000003302 4.1276822500000003302 y final -2.3829690999999999512 2.3829690999999999512 z final -6.5050429500000008787 6.5050429500000008787 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1276822500000003302 4.1276822500000003302 y final -2.3829690999999999512 2.3829690999999999512 z final -6.5050429500000008787 6.5050429500000008787 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1276822500000003302 4.1276822500000003302 y final -2.3829690999999999512 2.3829690999999999512 z final -6.5050429500000008787 6.5050429500000008787 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1276822500000003302 4.1276822500000003302 y final -2.3829690999999999512 2.3829690999999999512 z final -6.5050429500000008787 6.5050429500000008787 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.1276823 -2.3823742 -6.5034191) to (4.1276823 2.3823742 6.5034191) with tilt (0 0 0) triclinic box = (-4.1276823 -2.3829691 -6.5034191) to (4.1276823 2.3829691 6.5034191) with tilt (0 0 0) triclinic box = (-4.1276823 -2.3829691 -6.505043) to (4.1276823 2.3829691 6.505043) with tilt (0 0 0) triclinic box = (-4.1276823 -2.3829691 -6.505043) to (4.1276823 2.3829691 6.505043) with tilt (0 0 0) triclinic box = (-4.1276823 -2.3829691 -6.505043) to (4.1276823 2.3829691 6.505043) with tilt (0 0 0) triclinic box = (-4.1276823 -2.3829691 -6.505043) to (4.1276823 2.3829691 6.505043) 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) = 0.30550419 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025573998 estimated relative force accuracy = 7.7015335e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.28050423 -10.305992 -29834.755 -29605.857 -52427.36 -0.015288581 -3.2057133 -0.011986404 -237.66181 -29444.614 -29218.709 -51741.781 -0.015088657 -3.1637931 -0.011829661 Loop time of 1.362e-06 on 1 procs for 0 steps with 60 atoms 220.3% 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 | | 1.362e-06 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40452 ave 40452 max 40452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40452 Ave neighs/atom = 674.2 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 -4.1287126249999994698 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1287126249999994698 4.1287126249999994698 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1287126249999994698 4.1287126249999994698 y final -2.3835639499999996538 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1287126249999994698 4.1287126249999994698 y final -2.3835639499999996538 2.3835639499999996538 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1287126249999994698 4.1287126249999994698 y final -2.3835639499999996538 2.3835639499999996538 z final -6.5066667749999993475 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1287126249999994698 4.1287126249999994698 y final -2.3835639499999996538 2.3835639499999996538 z final -6.5066667749999993475 6.5066667749999993475 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1287126249999994698 4.1287126249999994698 y final -2.3835639499999996538 2.3835639499999996538 z final -6.5066667749999993475 6.5066667749999993475 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1287126249999994698 4.1287126249999994698 y final -2.3835639499999996538 2.3835639499999996538 z final -6.5066667749999993475 6.5066667749999993475 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1287126249999994698 4.1287126249999994698 y final -2.3835639499999996538 2.3835639499999996538 z final -6.5066667749999993475 6.5066667749999993475 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.1287126 -2.3829691 -6.505043) to (4.1287126 2.3829691 6.505043) with tilt (0 0 0) triclinic box = (-4.1287126 -2.3835639 -6.505043) to (4.1287126 2.3835639 6.505043) with tilt (0 0 0) triclinic box = (-4.1287126 -2.3835639 -6.5066668) to (4.1287126 2.3835639 6.5066668) with tilt (0 0 0) triclinic box = (-4.1287126 -2.3835639 -6.5066668) to (4.1287126 2.3835639 6.5066668) with tilt (0 0 0) triclinic box = (-4.1287126 -2.3835639 -6.5066668) to (4.1287126 2.3835639 6.5066668) with tilt (0 0 0) triclinic box = (-4.1287126 -2.3835639 -6.5066668) to (4.1287126 2.3835639 6.5066668) 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) = 0.30549215 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025587824 estimated relative force accuracy = 7.7056972e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.27766636 -10.305843 -31880.317 -31652.175 -54154.272 -0.0092180949 -3.2074747 -0.01119035 -237.65839 -31463.427 -31238.268 -53446.111 -0.0090975523 -3.1655314 -0.011044017 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40380 ave 40380 max 40380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40380 Ave neighs/atom = 673 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 -4.1297430000000003858 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1297430000000003858 4.1297430000000003858 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1297430000000003858 4.1297430000000003858 y final -2.3841587999999998004 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1297430000000003858 4.1297430000000003858 y final -2.3841587999999998004 2.3841587999999998004 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1297430000000003858 4.1297430000000003858 y final -2.3841587999999998004 2.3841587999999998004 z final -6.5082906000000004809 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1297430000000003858 4.1297430000000003858 y final -2.3841587999999998004 2.3841587999999998004 z final -6.5082906000000004809 6.5082906000000004809 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1297430000000003858 4.1297430000000003858 y final -2.3841587999999998004 2.3841587999999998004 z final -6.5082906000000004809 6.5082906000000004809 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1297430000000003858 4.1297430000000003858 y final -2.3841587999999998004 2.3841587999999998004 z final -6.5082906000000004809 6.5082906000000004809 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1297430000000003858 4.1297430000000003858 y final -2.3841587999999998004 2.3841587999999998004 z final -6.5082906000000004809 6.5082906000000004809 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.129743 -2.3835639 -6.5066668) to (4.129743 2.3835639 6.5066668) with tilt (0 0 0) triclinic box = (-4.129743 -2.3841588 -6.5066668) to (4.129743 2.3841588 6.5066668) with tilt (0 0 0) triclinic box = (-4.129743 -2.3841588 -6.5082906) to (4.129743 2.3841588 6.5082906) with tilt (0 0 0) triclinic box = (-4.129743 -2.3841588 -6.5082906) to (4.129743 2.3841588 6.5082906) with tilt (0 0 0) triclinic box = (-4.129743 -2.3841588 -6.5082906) to (4.129743 2.3841588 6.5082906) with tilt (0 0 0) triclinic box = (-4.129743 -2.3841588 -6.5082906) to (4.129743 2.3841588 6.5082906) 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) = 0.30548012 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025601664 estimated relative force accuracy = 7.7098649e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.27484117 -10.305681 -33914.327 -33687.152 -55871.749 -0.007616259 -3.233598 -0.017239371 -237.65465 -33470.838 -33246.634 -55141.129 -0.0075166632 -3.1913131 -0.017013936 Loop time of 7.62e-07 on 1 procs for 0 steps with 60 atoms 131.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.62e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40308 ave 40308 max 40308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40308 Ave neighs/atom = 671.8 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 -4.1307733750000004136 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1307733750000004136 4.1307733750000004136 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1307733750000004136 4.1307733750000004136 y final -2.3847536499999999471 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1307733750000004136 4.1307733750000004136 y final -2.3847536499999999471 2.3847536499999999471 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1307733750000004136 4.1307733750000004136 y final -2.3847536499999999471 2.3847536499999999471 z final -6.5099144250000007261 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1307733750000004136 4.1307733750000004136 y final -2.3847536499999999471 2.3847536499999999471 z final -6.5099144250000007261 6.5099144250000007261 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1307733750000004136 4.1307733750000004136 y final -2.3847536499999999471 2.3847536499999999471 z final -6.5099144250000007261 6.5099144250000007261 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1307733750000004136 4.1307733750000004136 y final -2.3847536499999999471 2.3847536499999999471 z final -6.5099144250000007261 6.5099144250000007261 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1307733750000004136 4.1307733750000004136 y final -2.3847536499999999471 2.3847536499999999471 z final -6.5099144250000007261 6.5099144250000007261 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.1307734 -2.3841588 -6.5082906) to (4.1307734 2.3841588 6.5082906) with tilt (0 0 0) triclinic box = (-4.1307734 -2.3847536 -6.5082906) to (4.1307734 2.3847536 6.5082906) with tilt (0 0 0) triclinic box = (-4.1307734 -2.3847536 -6.5099144) to (4.1307734 2.3847536 6.5099144) with tilt (0 0 0) triclinic box = (-4.1307734 -2.3847536 -6.5099144) to (4.1307734 2.3847536 6.5099144) with tilt (0 0 0) triclinic box = (-4.1307734 -2.3847536 -6.5099144) to (4.1307734 2.3847536 6.5099144) with tilt (0 0 0) triclinic box = (-4.1307734 -2.3847536 -6.5099144) to (4.1307734 2.3847536 6.5099144) 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) = 0.30546809 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025615516 estimated relative force accuracy = 7.7140366e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.27202578 -10.305511 -35938.028 -35711.574 -57580.428 -0.0027144692 -3.247659 -0.012689557 -237.65072 -35468.076 -35244.583 -56827.465 -0.0026789728 -3.2051902 -0.012523619 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40308 ave 40308 max 40308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40308 Ave neighs/atom = 671.8 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 -4.1318037499999995532 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1318037499999995532 4.1318037499999995532 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1318037499999995532 4.1318037499999995532 y final -2.3853484999999996496 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1318037499999995532 4.1318037499999995532 y final -2.3853484999999996496 2.3853484999999996496 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1318037499999995532 4.1318037499999995532 y final -2.3853484999999996496 2.3853484999999996496 z final -6.5115382500000000832 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1318037499999995532 4.1318037499999995532 y final -2.3853484999999996496 2.3853484999999996496 z final -6.5115382500000000832 6.5115382500000000832 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1318037499999995532 4.1318037499999995532 y final -2.3853484999999996496 2.3853484999999996496 z final -6.5115382500000000832 6.5115382500000000832 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1318037499999995532 4.1318037499999995532 y final -2.3853484999999996496 2.3853484999999996496 z final -6.5115382500000000832 6.5115382500000000832 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1318037499999995532 4.1318037499999995532 y final -2.3853484999999996496 2.3853484999999996496 z final -6.5115382500000000832 6.5115382500000000832 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.1318037 -2.3847536 -6.5099144) to (4.1318037 2.3847536 6.5099144) with tilt (0 0 0) triclinic box = (-4.1318037 -2.3853485 -6.5099144) to (4.1318037 2.3853485 6.5099144) with tilt (0 0 0) triclinic box = (-4.1318037 -2.3853485 -6.5115383) to (4.1318037 2.3853485 6.5115383) with tilt (0 0 0) triclinic box = (-4.1318037 -2.3853485 -6.5115383) to (4.1318037 2.3853485 6.5115383) with tilt (0 0 0) triclinic box = (-4.1318037 -2.3853485 -6.5115383) to (4.1318037 2.3853485 6.5115383) with tilt (0 0 0) triclinic box = (-4.1318037 -2.3853485 -6.5115383) to (4.1318037 2.3853485 6.5115383) 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) = 0.30545606 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025629382 estimated relative force accuracy = 7.7182122e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.26921811 -10.305337 -37951.507 -37725.934 -59280.481 -0.0069235713 -3.2971179 -0.01551868 -237.64672 -37455.226 -37232.602 -58505.286 -0.0068330336 -3.2540024 -0.015315747 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40308 ave 40308 max 40308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40308 Ave neighs/atom = 671.8 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 -4.1328341250000004692 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1328341250000004692 4.1328341250000004692 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1328341250000004692 4.1328341250000004692 y final -2.3859433500000002404 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1328341250000004692 4.1328341250000004692 y final -2.3859433500000002404 2.3859433500000002404 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1328341250000004692 4.1328341250000004692 y final -2.3859433500000002404 2.3859433500000002404 z final -6.5131620750000003284 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1328341250000004692 4.1328341250000004692 y final -2.3859433500000002404 2.3859433500000002404 z final -6.5131620750000003284 6.5131620750000003284 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1328341250000004692 4.1328341250000004692 y final -2.3859433500000002404 2.3859433500000002404 z final -6.5131620750000003284 6.5131620750000003284 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1328341250000004692 4.1328341250000004692 y final -2.3859433500000002404 2.3859433500000002404 z final -6.5131620750000003284 6.5131620750000003284 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1328341250000004692 4.1328341250000004692 y final -2.3859433500000002404 2.3859433500000002404 z final -6.5131620750000003284 6.5131620750000003284 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.1328341 -2.3853485 -6.5115383) to (4.1328341 2.3853485 6.5115383) with tilt (0 0 0) triclinic box = (-4.1328341 -2.3859434 -6.5115383) to (4.1328341 2.3859434 6.5115383) with tilt (0 0 0) triclinic box = (-4.1328341 -2.3859434 -6.5131621) to (4.1328341 2.3859434 6.5131621) with tilt (0 0 0) triclinic box = (-4.1328341 -2.3859434 -6.5131621) to (4.1328341 2.3859434 6.5131621) with tilt (0 0 0) triclinic box = (-4.1328341 -2.3859434 -6.5131621) to (4.1328341 2.3859434 6.5131621) with tilt (0 0 0) triclinic box = (-4.1328341 -2.3859434 -6.5131621) to (4.1328341 2.3859434 6.5131621) 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) = 0.30544403 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025643261 estimated relative force accuracy = 7.7223918e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.26642467 -10.305154 -39954.405 -39729.633 -60971.469 -0.0081586876 -3.2772913 -0.012788047 -237.64249 -39431.932 -39210.099 -60174.162 -0.0080519987 -3.2344351 -0.012620821 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40272 ave 40272 max 40272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40272 Ave neighs/atom = 671.2 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 -4.1338644999999996088 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1338644999999996088 4.1338644999999996088 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1338644999999996088 4.1338644999999996088 y final -2.3865381999999994989 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1338644999999996088 4.1338644999999996088 y final -2.3865381999999994989 2.3865381999999994989 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1338644999999996088 4.1338644999999996088 y final -2.3865381999999994989 2.3865381999999994989 z final -6.5147858999999996854 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1338644999999996088 4.1338644999999996088 y final -2.3865381999999994989 2.3865381999999994989 z final -6.5147858999999996854 6.5147858999999996854 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1338644999999996088 4.1338644999999996088 y final -2.3865381999999994989 2.3865381999999994989 z final -6.5147858999999996854 6.5147858999999996854 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1338644999999996088 4.1338644999999996088 y final -2.3865381999999994989 2.3865381999999994989 z final -6.5147858999999996854 6.5147858999999996854 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1338644999999996088 4.1338644999999996088 y final -2.3865381999999994989 2.3865381999999994989 z final -6.5147858999999996854 6.5147858999999996854 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.1338645 -2.3859434 -6.5131621) to (4.1338645 2.3859434 6.5131621) with tilt (0 0 0) triclinic box = (-4.1338645 -2.3865382 -6.5131621) to (4.1338645 2.3865382 6.5131621) with tilt (0 0 0) triclinic box = (-4.1338645 -2.3865382 -6.5147859) to (4.1338645 2.3865382 6.5147859) with tilt (0 0 0) triclinic box = (-4.1338645 -2.3865382 -6.5147859) to (4.1338645 2.3865382 6.5147859) with tilt (0 0 0) triclinic box = (-4.1338645 -2.3865382 -6.5147859) to (4.1338645 2.3865382 6.5147859) with tilt (0 0 0) triclinic box = (-4.1338645 -2.3865382 -6.5147859) to (4.1338645 2.3865382 6.5147859) 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) = 0.305432 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025657153 estimated relative force accuracy = 7.7265754e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.26364464 -10.30496 -41946.929 -41723.038 -62653.196 -0.0082820942 -3.2932823 -0.013655249 -237.63804 -41398.4 -41177.437 -61833.896 -0.0081737915 -3.2502169 -0.013476683 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40200 ave 40200 max 40200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40200 Ave neighs/atom = 670 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 -4.1348948749999996366 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1348948749999996366 4.1348948749999996366 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1348948749999996366 4.1348948749999996366 y final -2.3871330500000000896 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1348948749999996366 4.1348948749999996366 y final -2.3871330500000000896 2.3871330500000000896 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1348948749999996366 4.1348948749999996366 y final -2.3871330500000000896 2.3871330500000000896 z final -6.5164097249999999306 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1348948749999996366 4.1348948749999996366 y final -2.3871330500000000896 2.3871330500000000896 z final -6.5164097249999999306 6.5164097249999999306 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1348948749999996366 4.1348948749999996366 y final -2.3871330500000000896 2.3871330500000000896 z final -6.5164097249999999306 6.5164097249999999306 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1348948749999996366 4.1348948749999996366 y final -2.3871330500000000896 2.3871330500000000896 z final -6.5164097249999999306 6.5164097249999999306 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1348948749999996366 4.1348948749999996366 y final -2.3871330500000000896 2.3871330500000000896 z final -6.5164097249999999306 6.5164097249999999306 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.1348949 -2.3865382 -6.5147859) to (4.1348949 2.3865382 6.5147859) with tilt (0 0 0) triclinic box = (-4.1348949 -2.3871331 -6.5147859) to (4.1348949 2.3871331 6.5147859) with tilt (0 0 0) triclinic box = (-4.1348949 -2.3871331 -6.5164097) to (4.1348949 2.3871331 6.5164097) with tilt (0 0 0) triclinic box = (-4.1348949 -2.3871331 -6.5164097) to (4.1348949 2.3871331 6.5164097) with tilt (0 0 0) triclinic box = (-4.1348949 -2.3871331 -6.5164097) to (4.1348949 2.3871331 6.5164097) with tilt (0 0 0) triclinic box = (-4.1348949 -2.3871331 -6.5164097) to (4.1348949 2.3871331 6.5164097) 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) = 0.30541997 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025671058 estimated relative force accuracy = 7.7307629e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.26086609 -10.304761 -43929.139 -43705.92 -64326.692 -0.0097215935 -3.3192907 -0.011728453 -237.63345 -43354.69 -43134.389 -63485.509 -0.0095944668 -3.2758852 -0.011575083 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40128 ave 40128 max 40128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40128 Ave neighs/atom = 668.8 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 -4.1359252500000005526 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1359252500000005526 4.1359252500000005526 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1359252500000005526 4.1359252500000005526 y final -2.3877279000000002362 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1359252500000005526 4.1359252500000005526 y final -2.3877279000000002362 2.3877279000000002362 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1359252500000005526 4.1359252500000005526 y final -2.3877279000000002362 2.3877279000000002362 z final -6.518033550000001064 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1359252500000005526 4.1359252500000005526 y final -2.3877279000000002362 2.3877279000000002362 z final -6.518033550000001064 6.518033550000001064 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1359252500000005526 4.1359252500000005526 y final -2.3877279000000002362 2.3877279000000002362 z final -6.518033550000001064 6.518033550000001064 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1359252500000005526 4.1359252500000005526 y final -2.3877279000000002362 2.3877279000000002362 z final -6.518033550000001064 6.518033550000001064 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1359252500000005526 4.1359252500000005526 y final -2.3877279000000002362 2.3877279000000002362 z final -6.518033550000001064 6.518033550000001064 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.1359253 -2.3871331 -6.5164097) to (4.1359253 2.3871331 6.5164097) with tilt (0 0 0) triclinic box = (-4.1359253 -2.3877279 -6.5164097) to (4.1359253 2.3877279 6.5164097) with tilt (0 0 0) triclinic box = (-4.1359253 -2.3877279 -6.5180336) to (4.1359253 2.3877279 6.5180336) with tilt (0 0 0) triclinic box = (-4.1359253 -2.3877279 -6.5180336) to (4.1359253 2.3877279 6.5180336) with tilt (0 0 0) triclinic box = (-4.1359253 -2.3877279 -6.5180336) to (4.1359253 2.3877279 6.5180336) with tilt (0 0 0) triclinic box = (-4.1359253 -2.3877279 -6.5180336) to (4.1359253 2.3877279 6.5180336) 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) = 0.30540794 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025684976 estimated relative force accuracy = 7.7349543e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.25810634 -10.304556 -45901.425 -45678.896 -65991.27 -0.01044197 -3.3408821 -0.01457008 -237.62871 -45301.184 -45081.566 -65128.32 -0.010305423 -3.2971943 -0.014379551 Loop time of 7.32e-07 on 1 procs for 0 steps with 60 atoms 136.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.32e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40128 ave 40128 max 40128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40128 Ave neighs/atom = 668.8 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 -4.1369556249999996922 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1369556249999996922 4.1369556249999996922 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1369556249999996922 4.1369556249999996922 y final -2.3883227499999999388 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1369556249999996922 4.1369556249999996922 y final -2.3883227499999999388 2.3883227499999999388 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1369556249999996922 4.1369556249999996922 y final -2.3883227499999999388 2.3883227499999999388 z final -6.5196573749999995329 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1369556249999996922 4.1369556249999996922 y final -2.3883227499999999388 2.3883227499999999388 z final -6.5196573749999995329 6.5196573749999995329 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1369556249999996922 4.1369556249999996922 y final -2.3883227499999999388 2.3883227499999999388 z final -6.5196573749999995329 6.5196573749999995329 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1369556249999996922 4.1369556249999996922 y final -2.3883227499999999388 2.3883227499999999388 z final -6.5196573749999995329 6.5196573749999995329 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1369556249999996922 4.1369556249999996922 y final -2.3883227499999999388 2.3883227499999999388 z final -6.5196573749999995329 6.5196573749999995329 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.1369556 -2.3877279 -6.5180336) to (4.1369556 2.3877279 6.5180336) with tilt (0 0 0) triclinic box = (-4.1369556 -2.3883227 -6.5180336) to (4.1369556 2.3883227 6.5180336) with tilt (0 0 0) triclinic box = (-4.1369556 -2.3883227 -6.5196574) to (4.1369556 2.3883227 6.5196574) with tilt (0 0 0) triclinic box = (-4.1369556 -2.3883227 -6.5196574) to (4.1369556 2.3883227 6.5196574) with tilt (0 0 0) triclinic box = (-4.1369556 -2.3883227 -6.5196574) to (4.1369556 2.3883227 6.5196574) with tilt (0 0 0) triclinic box = (-4.1369556 -2.3883227 -6.5196574) to (4.1369556 2.3883227 6.5196574) 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) = 0.30403269 grid = 15 10 20 stencil order = 5 estimated absolute RMS force accuracy = 0.0002856969 estimated relative force accuracy = 8.6036771e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13224 3000 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.535 | 7.535 | 7.535 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.25535686 -10.304343 -47863.993 -47642.539 -67646.789 -0.0074095615 -3.3774396 -0.013478975 -237.6238 -47238.089 -47019.53 -66762.19 -0.0073126686 -3.3332738 -0.013302714 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40128 ave 40128 max 40128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40128 Ave neighs/atom = 668.8 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 -4.1379860000000006082 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1379860000000006082 4.1379860000000006082 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1379860000000006082 4.1379860000000006082 y final -2.3889176000000000855 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1379860000000006082 4.1379860000000006082 y final -2.3889176000000000855 2.3889176000000000855 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1379860000000006082 4.1379860000000006082 y final -2.3889176000000000855 2.3889176000000000855 z final -6.5212812000000006663 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1379860000000006082 4.1379860000000006082 y final -2.3889176000000000855 2.3889176000000000855 z final -6.5212812000000006663 6.5212812000000006663 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1379860000000006082 4.1379860000000006082 y final -2.3889176000000000855 2.3889176000000000855 z final -6.5212812000000006663 6.5212812000000006663 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1379860000000006082 4.1379860000000006082 y final -2.3889176000000000855 2.3889176000000000855 z final -6.5212812000000006663 6.5212812000000006663 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1379860000000006082 4.1379860000000006082 y final -2.3889176000000000855 2.3889176000000000855 z final -6.5212812000000006663 6.5212812000000006663 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.137986 -2.3883227 -6.5196574) to (4.137986 2.3883227 6.5196574) with tilt (0 0 0) triclinic box = (-4.137986 -2.3889176 -6.5196574) to (4.137986 2.3889176 6.5196574) with tilt (0 0 0) triclinic box = (-4.137986 -2.3889176 -6.5212812) to (4.137986 2.3889176 6.5212812) with tilt (0 0 0) triclinic box = (-4.137986 -2.3889176 -6.5212812) to (4.137986 2.3889176 6.5212812) with tilt (0 0 0) triclinic box = (-4.137986 -2.3889176 -6.5212812) to (4.137986 2.3889176 6.5212812) with tilt (0 0 0) triclinic box = (-4.137986 -2.3889176 -6.5212812) to (4.137986 2.3889176 6.5212812) 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) = 0.30538389 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025712852 estimated relative force accuracy = 7.7433491e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.25261162 -10.304116 -49812.839 -49591.881 -69292.458 -0.0046247885 -3.3672238 -0.0089292784 -237.61857 -49161.45 -48943.381 -68386.339 -0.0045643114 -3.3231915 -0.0088125126 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40128 ave 40128 max 40128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40128 Ave neighs/atom = 668.8 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 -4.139016375000000636 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.139016375000000636 4.139016375000000636 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.139016375000000636 4.139016375000000636 y final -2.3895124500000002321 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.139016375000000636 4.139016375000000636 y final -2.3895124500000002321 2.3895124500000002321 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.139016375000000636 4.139016375000000636 y final -2.3895124500000002321 2.3895124500000002321 z final -6.5229050250000009115 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.139016375000000636 4.139016375000000636 y final -2.3895124500000002321 2.3895124500000002321 z final -6.5229050250000009115 6.5229050250000009115 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.139016375000000636 4.139016375000000636 y final -2.3895124500000002321 2.3895124500000002321 z final -6.5229050250000009115 6.5229050250000009115 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.139016375000000636 4.139016375000000636 y final -2.3895124500000002321 2.3895124500000002321 z final -6.5229050250000009115 6.5229050250000009115 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.139016375000000636 4.139016375000000636 y final -2.3895124500000002321 2.3895124500000002321 z final -6.5229050250000009115 6.5229050250000009115 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.1390164 -2.3889176 -6.5212812) to (4.1390164 2.3889176 6.5212812) with tilt (0 0 0) triclinic box = (-4.1390164 -2.3895125 -6.5212812) to (4.1390164 2.3895125 6.5212812) with tilt (0 0 0) triclinic box = (-4.1390164 -2.3895125 -6.522905) to (4.1390164 2.3895125 6.522905) with tilt (0 0 0) triclinic box = (-4.1390164 -2.3895125 -6.522905) to (4.1390164 2.3895125 6.522905) with tilt (0 0 0) triclinic box = (-4.1390164 -2.3895125 -6.522905) to (4.1390164 2.3895125 6.522905) with tilt (0 0 0) triclinic box = (-4.1390164 -2.3895125 -6.522905) to (4.1390164 2.3895125 6.522905) 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) = 0.30537187 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.0002572681 estimated relative force accuracy = 7.7475524e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.24988053 -10.303892 -51755.464 -51535.392 -70931.442 -0.010558327 -3.4056599 -0.015265604 -237.61339 -51078.671 -50861.478 -70003.89 -0.010420258 -3.3611249 -0.01506598 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40128 ave 40128 max 40128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40128 Ave neighs/atom = 668.8 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 -4.1400467499999997756 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1400467499999997756 4.1400467499999997756 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1400467499999997756 4.1400467499999997756 y final -2.3901072999999999347 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1400467499999997756 4.1400467499999997756 y final -2.3901072999999999347 2.3901072999999999347 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1400467499999997756 4.1400467499999997756 y final -2.3901072999999999347 2.3901072999999999347 z final -6.5245288500000002685 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1400467499999997756 4.1400467499999997756 y final -2.3901072999999999347 2.3901072999999999347 z final -6.5245288500000002685 6.5245288500000002685 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1400467499999997756 4.1400467499999997756 y final -2.3901072999999999347 2.3901072999999999347 z final -6.5245288500000002685 6.5245288500000002685 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1400467499999997756 4.1400467499999997756 y final -2.3901072999999999347 2.3901072999999999347 z final -6.5245288500000002685 6.5245288500000002685 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1400467499999997756 4.1400467499999997756 y final -2.3901072999999999347 2.3901072999999999347 z final -6.5245288500000002685 6.5245288500000002685 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.1400467 -2.3895125 -6.522905) to (4.1400467 2.3895125 6.522905) with tilt (0 0 0) triclinic box = (-4.1400467 -2.3901073 -6.522905) to (4.1400467 2.3901073 6.522905) with tilt (0 0 0) triclinic box = (-4.1400467 -2.3901073 -6.5245289) to (4.1400467 2.3901073 6.5245289) with tilt (0 0 0) triclinic box = (-4.1400467 -2.3901073 -6.5245289) to (4.1400467 2.3901073 6.5245289) with tilt (0 0 0) triclinic box = (-4.1400467 -2.3901073 -6.5245289) to (4.1400467 2.3901073 6.5245289) with tilt (0 0 0) triclinic box = (-4.1400467 -2.3901073 -6.5245289) to (4.1400467 2.3901073 6.5245289) 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) = 0.30535985 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025740781 estimated relative force accuracy = 7.7517597e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.2471619 -10.303652 -53686.008 -53466.893 -72561.685 -0.010257026 -3.4283589 -0.0072842759 -237.60787 -52983.97 -52767.721 -71612.815 -0.010122898 -3.3835271 -0.0071890214 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39984 ave 39984 max 39984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39984 Ave neighs/atom = 666.4 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 -4.1410771250000006916 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1410771250000006916 4.1410771250000006916 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1410771250000006916 4.1410771250000006916 y final -2.3907021500000000813 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1410771250000006916 4.1410771250000006916 y final -2.3907021500000000813 2.3907021500000000813 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1410771250000006916 4.1410771250000006916 y final -2.3907021500000000813 2.3907021500000000813 z final -6.5261526750000005137 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1410771250000006916 4.1410771250000006916 y final -2.3907021500000000813 2.3907021500000000813 z final -6.5261526750000005137 6.5261526750000005137 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1410771250000006916 4.1410771250000006916 y final -2.3907021500000000813 2.3907021500000000813 z final -6.5261526750000005137 6.5261526750000005137 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1410771250000006916 4.1410771250000006916 y final -2.3907021500000000813 2.3907021500000000813 z final -6.5261526750000005137 6.5261526750000005137 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1410771250000006916 4.1410771250000006916 y final -2.3907021500000000813 2.3907021500000000813 z final -6.5261526750000005137 6.5261526750000005137 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.1410771 -2.3901073 -6.5245289) to (4.1410771 2.3901073 6.5245289) with tilt (0 0 0) triclinic box = (-4.1410771 -2.3907022 -6.5245289) to (4.1410771 2.3907022 6.5245289) with tilt (0 0 0) triclinic box = (-4.1410771 -2.3907022 -6.5261527) to (4.1410771 2.3907022 6.5261527) with tilt (0 0 0) triclinic box = (-4.1410771 -2.3907022 -6.5261527) to (4.1410771 2.3907022 6.5261527) with tilt (0 0 0) triclinic box = (-4.1410771 -2.3907022 -6.5261527) to (4.1410771 2.3907022 6.5261527) with tilt (0 0 0) triclinic box = (-4.1410771 -2.3907022 -6.5261527) to (4.1410771 2.3907022 6.5261527) 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) = 0.30534783 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025754765 estimated relative force accuracy = 7.7559709e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.24445141 -10.303407 -55607.059 -55388.52 -74181.161 -0.0069910307 -3.4228722 -0.0078772066 -237.60221 -54879.901 -54664.219 -73211.113 -0.0068996109 -3.3781122 -0.0077741985 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39984 ave 39984 max 39984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39984 Ave neighs/atom = 666.4 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 -4.1421074999999998312 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1421074999999998312 4.1421074999999998312 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1421074999999998312 4.1421074999999998312 y final -2.3912969999999997839 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1421074999999998312 4.1421074999999998312 y final -2.3912969999999997839 2.3912969999999997839 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1421074999999998312 4.1421074999999998312 y final -2.3912969999999997839 2.3912969999999997839 z final -6.5277764999999998707 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1421074999999998312 4.1421074999999998312 y final -2.3912969999999997839 2.3912969999999997839 z final -6.5277764999999998707 6.5277764999999998707 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1421074999999998312 4.1421074999999998312 y final -2.3912969999999997839 2.3912969999999997839 z final -6.5277764999999998707 6.5277764999999998707 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1421074999999998312 4.1421074999999998312 y final -2.3912969999999997839 2.3912969999999997839 z final -6.5277764999999998707 6.5277764999999998707 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1421074999999998312 4.1421074999999998312 y final -2.3912969999999997839 2.3912969999999997839 z final -6.5277764999999998707 6.5277764999999998707 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.1421075 -2.3907022 -6.5261527) to (4.1421075 2.3907022 6.5261527) with tilt (0 0 0) triclinic box = (-4.1421075 -2.391297 -6.5261527) to (4.1421075 2.391297 6.5261527) with tilt (0 0 0) triclinic box = (-4.1421075 -2.391297 -6.5277765) to (4.1421075 2.391297 6.5277765) with tilt (0 0 0) triclinic box = (-4.1421075 -2.391297 -6.5277765) to (4.1421075 2.391297 6.5277765) with tilt (0 0 0) triclinic box = (-4.1421075 -2.391297 -6.5277765) to (4.1421075 2.391297 6.5277765) with tilt (0 0 0) triclinic box = (-4.1421075 -2.391297 -6.5277765) to (4.1421075 2.391297 6.5277765) 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) = 0.30533581 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025768762 estimated relative force accuracy = 7.7601861e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.24175272 -10.303162 -57520.498 -57302.723 -75795.485 -0.003955472 -3.4692978 -0.012287556 -237.59657 -56768.318 -56553.39 -74804.327 -0.0039037474 -3.4239307 -0.012126875 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39840 ave 39840 max 39840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39840 Ave neighs/atom = 664 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 610.46110801146755875 found at scale 0.99699999999999999734 at step number -12 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 -4.1091354999999998299 $(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 -4.1091354999999998299 4.1091354999999998299 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 -4.1091354999999998299 4.1091354999999998299 y final -2.3722617999999999761 $(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 -4.1091354999999998299 4.1091354999999998299 y final -2.3722617999999999761 2.3722617999999999761 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 -4.1091354999999998299 4.1091354999999998299 y final -2.3722617999999999761 2.3722617999999999761 z final -6.4758141000000000176 $(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 -4.1091354999999998299 4.1091354999999998299 y final -2.3722617999999999761 2.3722617999999999761 z final -6.4758141000000000176 6.4758141000000000176 xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -4.1091354999999998299 4.1091354999999998299 y final -2.3722617999999999761 2.3722617999999999761 z final -6.4758141000000000176 6.4758141000000000176 xy final 0 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -4.1091354999999998299 4.1091354999999998299 y final -2.3722617999999999761 2.3722617999999999761 z final -6.4758141000000000176 6.4758141000000000176 xy final 0 xz final 0 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -4.1091354999999998299 4.1091354999999998299 y final -2.3722617999999999761 2.3722617999999999761 z final -6.4758141000000000176 6.4758141000000000176 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-4.1091355 -2.391297 -6.5277765) to (4.1091355 2.391297 6.5277765) with tilt (0 0 0) triclinic box = (-4.1091355 -2.3722618 -6.5277765) to (4.1091355 2.3722618 6.5277765) with tilt (0 0 0) triclinic box = (-4.1091355 -2.3722618 -6.4758141) to (4.1091355 2.3722618 6.4758141) with tilt (0 0 0) triclinic box = (-4.1091355 -2.3722618 -6.4758141) to (4.1091355 2.3722618 6.4758141) with tilt (0 0 0) triclinic box = (-4.1091355 -2.3722618 -6.4758141) to (4.1091355 2.3722618 6.4758141) with tilt (0 0 0) triclinic box = (-4.1091355 -2.3722618 -6.4758141) to (4.1091355 2.3722618 6.4758141) 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) = 0.305721 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.0002532738 estimated relative force accuracy = 7.6272652e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 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) = 8.836 | 8.836 | 8.836 Mbytes Step v_fmax_eVperA v_E_eV v_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 -10.307385 8827.4661 9071.7174 -19754.833 -0.010268456 -2.8756071 -0.018233882 -237.69395 8712.0316 8953.089 -19496.504 -0.010134179 -2.8380035 -0.017995442 53 0 -10.3078 1677.4776 1720.4387 -4226.1082 -0.050086723 -1.3532937 -0.052421511 -237.70352 1655.5417 1697.941 -4170.8446 -0.049431752 -1.3355971 -0.051736009 Loop time of 0.248294 on 1 procs for 53 steps with 60 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -237.693951369304 -237.703521575975 -237.703521575975 Force two-norm initial, final = 170.5395 35.420202 Force max component initial, final = 143.59194 30.842206 Final line search alpha, max atom move = 3.9578983e-10 1.2207031e-08 Iterations, force evaluations = 53 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10051 | 0.10051 | 0.10051 | 0.0 | 40.48 Bond | 3.2822e-05 | 3.2822e-05 | 3.2822e-05 | 0.0 | 0.01 Kspace | 0.048686 | 0.048686 | 0.048686 | 0.0 | 19.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023526 | 0.0023526 | 0.0023526 | 0.0 | 0.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3841e-05 | 4.3841e-05 | 4.3841e-05 | 0.0 | 0.02 Other | | 0.09667 | | | 38.93 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41244 ave 41244 max 41244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41244 Ave neighs/atom = 687.4 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) = 0.30578859 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025206761 estimated relative force accuracy = 7.5909411e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 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) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 53 0.27911901 -10.3078 1677.4984 1720.4597 -4226.1368 -0.050204023 -1.3532469 -0.052511413 -237.70352 1655.5622 1697.9617 -4170.8728 -0.049547518 -1.3355509 -0.051824735 153 0.0021515394 -10.30907 -12626.694 -12604.613 4450.1104 0.0026242264 -0.54062608 -0.0011580303 -237.73281 -12461.578 -12439.786 4391.9175 0.0025899101 -0.53355646 -0.0011428871 Loop time of 0.157587 on 1 procs for 100 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 = -237.703521512247 -237.732809067352 -237.732808597776 Force two-norm initial, final = 38.449589 0.22591413 Force max component initial, final = 6.4366373 0.049615677 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 100 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10351 | 0.10351 | 0.10351 | 0.0 | 65.69 Bond | 2.5401e-05 | 2.5401e-05 | 2.5401e-05 | 0.0 | 0.02 Kspace | 0.051118 | 0.051118 | 0.051118 | 0.0 | 32.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002444 | 0.002444 | 0.002444 | 0.0 | 1.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004875 | | | 0.31 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41352 ave 41352 max 41352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41352 Ave neighs/atom = 689.2 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 -4.1173016707474117126 variable xhi_orig string $(xhi) variable xhi_orig string 4.1173016707474117126 variable ylo_orig string $(ylo) variable ylo_orig string -2.3771056570114001971 variable yhi_orig string $(yhi) variable yhi_orig string 2.3771056570114001971 variable zlo_orig string $(zlo) variable zlo_orig string -6.4447017341525691947 variable zhi_orig string $(zhi) variable zhi_orig string 6.4447017341525691947 variable xy_orig string $(xy) variable xy_orig string -2.692743094556650158e-08 variable xz_orig string $(xz) variable xz_orig string -4.7426371395397627065e-06 variable yz_orig string $(yz) variable yz_orig string -7.6676853372062714539e-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 -4.0967151623936750582 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0967151623936750582 4.0967151623936750582 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0967151623936750582 4.0967151623936750582 y final -2.3652201287263432405 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0967151623936750582 4.0967151623936750582 y final -2.3652201287263432405 2.3652201287263432405 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0967151623936750582 4.0967151623936750582 y final -2.3652201287263432405 2.3652201287263432405 z final -6.4124782254818066818 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0967151623936750582 4.0967151623936750582 y final -2.3652201287263432405 2.3652201287263432405 z final -6.4124782254818066818 6.4124782254818066818 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0967151623936750582 4.0967151623936750582 y final -2.3652201287263432405 2.3652201287263432405 z final -6.4124782254818066818 6.4124782254818066818 xy final -2.679279379083866788e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0967151623936750582 4.0967151623936750582 y final -2.3652201287263432405 2.3652201287263432405 z final -6.4124782254818066818 6.4124782254818066818 xy final -2.679279379083866788e-08 xz final -4.7189239538420640454e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0967151623936750582 4.0967151623936750582 y final -2.3652201287263432405 2.3652201287263432405 z final -6.4124782254818066818 6.4124782254818066818 xy final -2.679279379083866788e-08 xz final -4.7189239538420640454e-06 yz final -7.629346910520239956e-09 remap Changing box ... triclinic box = (-4.0967152 -2.3771057 -6.4447017) to (4.0967152 2.3771057 6.4447017) with tilt (-2.6927431e-08 -4.7426371e-06 -7.6676853e-09) triclinic box = (-4.0967152 -2.3652201 -6.4447017) to (4.0967152 2.3652201 6.4447017) with tilt (-2.6927431e-08 -4.7426371e-06 -7.6676853e-09) triclinic box = (-4.0967152 -2.3652201 -6.4124782) to (4.0967152 2.3652201 6.4124782) with tilt (-2.6927431e-08 -4.7426371e-06 -7.6676853e-09) triclinic box = (-4.0967152 -2.3652201 -6.4124782) to (4.0967152 2.3652201 6.4124782) with tilt (-2.6792794e-08 -4.7426371e-06 -7.6676853e-09) triclinic box = (-4.0967152 -2.3652201 -6.4124782) to (4.0967152 2.3652201 6.4124782) with tilt (-2.6792794e-08 -4.718924e-06 -7.6676853e-09) triclinic box = (-4.0967152 -2.3652201 -6.4124782) to (4.0967152 2.3652201 6.4124782) with tilt (-2.6792794e-08 -4.718924e-06 -7.6293469e-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) = 0.30602879 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00024941121 estimated relative force accuracy = 7.5109445e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.046916341 -10.307922 33286.038 33309.311 45517.066 0.0089749613 -0.30613955 -0.007020934 -237.70632 32850.765 32873.734 44921.851 0.0088575981 -0.30213625 -0.0069291232 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41712 ave 41712 max 41712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41712 Ave neighs/atom = 695.2 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 36882.116832083440386 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 -4.09774448781136158 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.09774448781136158 4.09774448781136158 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.09774448781136158 4.09774448781136158 y final -2.365814405140596044 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.09774448781136158 4.09774448781136158 y final -2.365814405140596044 2.365814405140596044 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.09774448781136158 4.09774448781136158 y final -2.365814405140596044 2.365814405140596044 z final -6.4140894009153441857 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.09774448781136158 4.09774448781136158 y final -2.365814405140596044 2.365814405140596044 z final -6.4140894009153441857 6.4140894009153441857 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.09774448781136158 4.09774448781136158 y final -2.365814405140596044 2.365814405140596044 z final -6.4140894009153441857 6.4140894009153441857 xy final -2.6799525648575059235e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.09774448781136158 4.09774448781136158 y final -2.365814405140596044 2.365814405140596044 z final -6.4140894009153441857 6.4140894009153441857 xy final -2.6799525648575059235e-08 xz final -4.7201096131269490208e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.09774448781136158 4.09774448781136158 y final -2.365814405140596044 2.365814405140596044 z final -6.4140894009153441857 6.4140894009153441857 xy final -2.6799525648575059235e-08 xz final -4.7201096131269490208e-06 yz final -7.6312638318545421099e-09 remap Changing box ... triclinic box = (-4.0977445 -2.3652201 -6.4124782) to (4.0977445 2.3652201 6.4124782) with tilt (-2.6792794e-08 -4.718924e-06 -7.6293469e-09) triclinic box = (-4.0977445 -2.3658144 -6.4124782) to (4.0977445 2.3658144 6.4124782) with tilt (-2.6792794e-08 -4.718924e-06 -7.6293469e-09) triclinic box = (-4.0977445 -2.3658144 -6.4140894) to (4.0977445 2.3658144 6.4140894) with tilt (-2.6792794e-08 -4.718924e-06 -7.6293469e-09) triclinic box = (-4.0977445 -2.3658144 -6.4140894) to (4.0977445 2.3658144 6.4140894) with tilt (-2.6799526e-08 -4.718924e-06 -7.6293469e-09) triclinic box = (-4.0977445 -2.3658144 -6.4140894) to (4.0977445 2.3658144 6.4140894) with tilt (-2.6799526e-08 -4.7201096e-06 -7.6293469e-09) triclinic box = (-4.0977445 -2.3658144 -6.4140894) to (4.0977445 2.3658144 6.4140894) with tilt (-2.6799526e-08 -4.7201096e-06 -7.6312638e-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) = 0.30601677 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00024954278 estimated relative force accuracy = 7.5149067e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.044390282 -10.308061 30877.1 30900.339 43361.276 0.007629657 -0.31832766 0.0067263547 -237.70953 30473.328 30496.264 42794.252 0.007529886 -0.31416497 0.006638396 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41712 ave 41712 max 41712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41712 Ave neighs/atom = 695.2 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 34587.948002321849344 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 -4.0987738132290489901 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0987738132290489901 4.0987738132290489901 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0987738132290489901 4.0987738132290489901 y final -2.3664086815548488474 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0987738132290489901 4.0987738132290489901 y final -2.3664086815548488474 2.3664086815548488474 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0987738132290489901 4.0987738132290489901 y final -2.3664086815548488474 2.3664086815548488474 z final -6.4157005763488825778 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0987738132290489901 4.0987738132290489901 y final -2.3664086815548488474 2.3664086815548488474 z final -6.4157005763488825778 6.4157005763488825778 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0987738132290489901 4.0987738132290489901 y final -2.3664086815548488474 2.3664086815548488474 z final -6.4157005763488825778 6.4157005763488825778 xy final -2.6806257506311453897e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0987738132290489901 4.0987738132290489901 y final -2.3664086815548488474 2.3664086815548488474 z final -6.4157005763488825778 6.4157005763488825778 xy final -2.6806257506311453897e-08 xz final -4.7212952724118339962e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0987738132290489901 4.0987738132290489901 y final -2.3664086815548488474 2.3664086815548488474 z final -6.4157005763488825778 6.4157005763488825778 xy final -2.6806257506311453897e-08 xz final -4.7212952724118339962e-06 yz final -7.6331807531888442638e-09 remap Changing box ... triclinic box = (-4.0987738 -2.3658144 -6.4140894) to (4.0987738 2.3658144 6.4140894) with tilt (-2.6799526e-08 -4.7201096e-06 -7.6312638e-09) triclinic box = (-4.0987738 -2.3664087 -6.4140894) to (4.0987738 2.3664087 6.4140894) with tilt (-2.6799526e-08 -4.7201096e-06 -7.6312638e-09) triclinic box = (-4.0987738 -2.3664087 -6.4157006) to (4.0987738 2.3664087 6.4157006) with tilt (-2.6799526e-08 -4.7201096e-06 -7.6312638e-09) triclinic box = (-4.0987738 -2.3664087 -6.4157006) to (4.0987738 2.3664087 6.4157006) with tilt (-2.6806258e-08 -4.7201096e-06 -7.6312638e-09) triclinic box = (-4.0987738 -2.3664087 -6.4157006) to (4.0987738 2.3664087 6.4157006) with tilt (-2.6806258e-08 -4.7212953e-06 -7.6312638e-09) triclinic box = (-4.0987738 -2.3664087 -6.4157006) to (4.0987738 2.3664087 6.4157006) with tilt (-2.6806258e-08 -4.7212953e-06 -7.6331808e-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) = 0.30600475 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00024967448 estimated relative force accuracy = 7.5188728e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.041872852 -10.308189 28480.5 28503.69 41220.581 0.010798554 -0.33592657 -0.0027293367 -237.7125 28108.069 28130.954 40681.55 0.010657344 -0.33153375 -0.0026936459 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41712 ave 41712 max 41712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41712 Ave neighs/atom = 695.2 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 32306.857810988654819 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 -4.0998031386467355119 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0998031386467355119 4.0998031386467355119 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0998031386467355119 4.0998031386467355119 y final -2.3670029579691016508 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0998031386467355119 4.0998031386467355119 y final -2.3670029579691016508 2.3670029579691016508 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0998031386467355119 4.0998031386467355119 y final -2.3670029579691016508 2.3670029579691016508 z final -6.4173117517824209699 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0998031386467355119 4.0998031386467355119 y final -2.3670029579691016508 2.3670029579691016508 z final -6.4173117517824209699 6.4173117517824209699 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0998031386467355119 4.0998031386467355119 y final -2.3670029579691016508 2.3670029579691016508 z final -6.4173117517824209699 6.4173117517824209699 xy final -2.6812989364047845251e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0998031386467355119 4.0998031386467355119 y final -2.3670029579691016508 2.3670029579691016508 z final -6.4173117517824209699 6.4173117517824209699 xy final -2.6812989364047845251e-08 xz final -4.7224809316967189716e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0998031386467355119 4.0998031386467355119 y final -2.3670029579691016508 2.3670029579691016508 z final -6.4173117517824209699 6.4173117517824209699 xy final -2.6812989364047845251e-08 xz final -4.7224809316967189716e-06 yz final -7.6350976745231447634e-09 remap Changing box ... triclinic box = (-4.0998031 -2.3664087 -6.4157006) to (4.0998031 2.3664087 6.4157006) with tilt (-2.6806258e-08 -4.7212953e-06 -7.6331808e-09) triclinic box = (-4.0998031 -2.367003 -6.4157006) to (4.0998031 2.367003 6.4157006) with tilt (-2.6806258e-08 -4.7212953e-06 -7.6331808e-09) triclinic box = (-4.0998031 -2.367003 -6.4173118) to (4.0998031 2.367003 6.4173118) with tilt (-2.6806258e-08 -4.7212953e-06 -7.6331808e-09) triclinic box = (-4.0998031 -2.367003 -6.4173118) to (4.0998031 2.367003 6.4173118) with tilt (-2.6812989e-08 -4.7212953e-06 -7.6331808e-09) triclinic box = (-4.0998031 -2.367003 -6.4173118) to (4.0998031 2.367003 6.4173118) with tilt (-2.6812989e-08 -4.7224809e-06 -7.6331808e-09) triclinic box = (-4.0998031 -2.367003 -6.4173118) to (4.0998031 2.367003 6.4173118) with tilt (-2.6812989e-08 -4.7224809e-06 -7.6350977e-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) = 0.30599273 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00024980631 estimated relative force accuracy = 7.5228429e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.039358254 -10.308317 26095.481 26118.594 39086.96 0.0070299839 -0.33720256 0.00081045555 -237.71545 25754.238 25777.048 38575.83 0.0069380547 -0.33279305 0.00079985744 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41712 ave 41712 max 41712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41712 Ave neighs/atom = 695.2 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 30035.705263483665476 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 -4.1008324640644220338 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1008324640644220338 4.1008324640644220338 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1008324640644220338 4.1008324640644220338 y final -2.3675972343833544542 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1008324640644220338 4.1008324640644220338 y final -2.3675972343833544542 2.3675972343833544542 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1008324640644220338 4.1008324640644220338 y final -2.3675972343833544542 2.3675972343833544542 z final -6.4189229272159584738 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1008324640644220338 4.1008324640644220338 y final -2.3675972343833544542 2.3675972343833544542 z final -6.4189229272159584738 6.4189229272159584738 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1008324640644220338 4.1008324640644220338 y final -2.3675972343833544542 2.3675972343833544542 z final -6.4189229272159584738 6.4189229272159584738 xy final -2.6819721221784236606e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1008324640644220338 4.1008324640644220338 y final -2.3675972343833544542 2.3675972343833544542 z final -6.4189229272159584738 6.4189229272159584738 xy final -2.6819721221784236606e-08 xz final -4.723666590981603947e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1008324640644220338 4.1008324640644220338 y final -2.3675972343833544542 2.3675972343833544542 z final -6.4189229272159584738 6.4189229272159584738 xy final -2.6819721221784236606e-08 xz final -4.723666590981603947e-06 yz final -7.6370145958574469173e-09 remap Changing box ... triclinic box = (-4.1008325 -2.367003 -6.4173118) to (4.1008325 2.367003 6.4173118) with tilt (-2.6812989e-08 -4.7224809e-06 -7.6350977e-09) triclinic box = (-4.1008325 -2.3675972 -6.4173118) to (4.1008325 2.3675972 6.4173118) with tilt (-2.6812989e-08 -4.7224809e-06 -7.6350977e-09) triclinic box = (-4.1008325 -2.3675972 -6.4189229) to (4.1008325 2.3675972 6.4189229) with tilt (-2.6812989e-08 -4.7224809e-06 -7.6350977e-09) triclinic box = (-4.1008325 -2.3675972 -6.4189229) to (4.1008325 2.3675972 6.4189229) with tilt (-2.6819721e-08 -4.7224809e-06 -7.6350977e-09) triclinic box = (-4.1008325 -2.3675972 -6.4189229) to (4.1008325 2.3675972 6.4189229) with tilt (-2.6819721e-08 -4.7236666e-06 -7.6350977e-09) triclinic box = (-4.1008325 -2.3675972 -6.4189229) to (4.1008325 2.3675972 6.4189229) with tilt (-2.6819721e-08 -4.7236666e-06 -7.6370146e-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) = 0.30598072 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00024993828 estimated relative force accuracy = 7.526817e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.036861358 -10.308423 23724.727 23747.811 36971.134 0.0029097012 -0.35090254 -0.00027558401 -237.71787 23414.485 23437.267 36487.672 0.0028716518 -0.34631388 -0.00027198027 Loop time of 1.032e-06 on 1 procs for 0 steps with 60 atoms 290.7% 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 | | 1.032e-06 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41676 ave 41676 max 41676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41676 Ave neighs/atom = 694.6 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 27779.808179817500786 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 -4.1018617894821085557 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1018617894821085557 4.1018617894821085557 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1018617894821085557 4.1018617894821085557 y final -2.3681915107976072576 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1018617894821085557 4.1018617894821085557 y final -2.3681915107976072576 2.3681915107976072576 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1018617894821085557 4.1018617894821085557 y final -2.3681915107976072576 2.3681915107976072576 z final -6.4205341026494968659 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1018617894821085557 4.1018617894821085557 y final -2.3681915107976072576 2.3681915107976072576 z final -6.4205341026494968659 6.4205341026494968659 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1018617894821085557 4.1018617894821085557 y final -2.3681915107976072576 2.3681915107976072576 z final -6.4205341026494968659 6.4205341026494968659 xy final -2.682645307952062796e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1018617894821085557 4.1018617894821085557 y final -2.3681915107976072576 2.3681915107976072576 z final -6.4205341026494968659 6.4205341026494968659 xy final -2.682645307952062796e-08 xz final -4.7248522502664880754e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1018617894821085557 4.1018617894821085557 y final -2.3681915107976072576 2.3681915107976072576 z final -6.4205341026494968659 6.4205341026494968659 xy final -2.682645307952062796e-08 xz final -4.7248522502664880754e-06 yz final -7.6389315171917474168e-09 remap Changing box ... triclinic box = (-4.1018618 -2.3675972 -6.4189229) to (4.1018618 2.3675972 6.4189229) with tilt (-2.6819721e-08 -4.7236666e-06 -7.6370146e-09) triclinic box = (-4.1018618 -2.3681915 -6.4189229) to (4.1018618 2.3681915 6.4189229) with tilt (-2.6819721e-08 -4.7236666e-06 -7.6370146e-09) triclinic box = (-4.1018618 -2.3681915 -6.4205341) to (4.1018618 2.3681915 6.4205341) with tilt (-2.6819721e-08 -4.7236666e-06 -7.6370146e-09) triclinic box = (-4.1018618 -2.3681915 -6.4205341) to (4.1018618 2.3681915 6.4205341) with tilt (-2.6826453e-08 -4.7236666e-06 -7.6370146e-09) triclinic box = (-4.1018618 -2.3681915 -6.4205341) to (4.1018618 2.3681915 6.4205341) with tilt (-2.6826453e-08 -4.7248523e-06 -7.6370146e-09) triclinic box = (-4.1018618 -2.3681915 -6.4205341) to (4.1018618 2.3681915 6.4205341) with tilt (-2.6826453e-08 -4.7248523e-06 -7.6389315e-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) = 0.3059687 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025007037 estimated relative force accuracy = 7.5307951e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.034371511 -10.308529 21364.725 21387.717 34860.499 0.0019339024 -0.36406485 0.0070419536 -237.72033 21085.344 21108.036 34404.638 0.0019086133 -0.35930407 0.0069498678 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41676 ave 41676 max 41676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41676 Ave neighs/atom = 694.6 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 25532.672534465142235 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 -4.1028911148997959657 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1028911148997959657 4.1028911148997959657 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1028911148997959657 4.1028911148997959657 y final -2.3687857872118605052 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1028911148997959657 4.1028911148997959657 y final -2.3687857872118605052 2.3687857872118605052 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1028911148997959657 4.1028911148997959657 y final -2.3687857872118605052 2.3687857872118605052 z final -6.422145278083035258 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1028911148997959657 4.1028911148997959657 y final -2.3687857872118605052 2.3687857872118605052 z final -6.422145278083035258 6.422145278083035258 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1028911148997959657 4.1028911148997959657 y final -2.3687857872118605052 2.3687857872118605052 z final -6.422145278083035258 6.422145278083035258 xy final -2.6833184937257019314e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1028911148997959657 4.1028911148997959657 y final -2.3687857872118605052 2.3687857872118605052 z final -6.422145278083035258 6.422145278083035258 xy final -2.6833184937257019314e-08 xz final -4.7260379095513738978e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1028911148997959657 4.1028911148997959657 y final -2.3687857872118605052 2.3687857872118605052 z final -6.422145278083035258 6.422145278083035258 xy final -2.6833184937257019314e-08 xz final -4.7260379095513738978e-06 yz final -7.6408484385260495708e-09 remap Changing box ... triclinic box = (-4.1028911 -2.3681915 -6.4205341) to (4.1028911 2.3681915 6.4205341) with tilt (-2.6826453e-08 -4.7248523e-06 -7.6389315e-09) triclinic box = (-4.1028911 -2.3687858 -6.4205341) to (4.1028911 2.3687858 6.4205341) with tilt (-2.6826453e-08 -4.7248523e-06 -7.6389315e-09) triclinic box = (-4.1028911 -2.3687858 -6.4221453) to (4.1028911 2.3687858 6.4221453) with tilt (-2.6826453e-08 -4.7248523e-06 -7.6389315e-09) triclinic box = (-4.1028911 -2.3687858 -6.4221453) to (4.1028911 2.3687858 6.4221453) with tilt (-2.6833185e-08 -4.7248523e-06 -7.6389315e-09) triclinic box = (-4.1028911 -2.3687858 -6.4221453) to (4.1028911 2.3687858 6.4221453) with tilt (-2.6833185e-08 -4.7260379e-06 -7.6389315e-09) triclinic box = (-4.1028911 -2.3687858 -6.4221453) to (4.1028911 2.3687858 6.4221453) with tilt (-2.6833185e-08 -4.7260379e-06 -7.6408484e-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) = 0.30595668 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.0002502026 estimated relative force accuracy = 7.5347771e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.031890355 -10.308627 19016.217 19039.179 32759.009 0.0019098123 -0.37737689 -0.0091321497 -237.7226 18767.547 18790.209 32330.629 0.0018848382 -0.37244203 -0.009012731 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41604 ave 41604 max 41604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41604 Ave neighs/atom = 693.4 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 23296.12812474013117 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 -4.1039204403174824876 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1039204403174824876 4.1039204403174824876 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1039204403174824876 4.1039204403174824876 y final -2.3693800636261133086 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1039204403174824876 4.1039204403174824876 y final -2.3693800636261133086 2.3693800636261133086 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1039204403174824876 4.1039204403174824876 y final -2.3693800636261133086 2.3693800636261133086 z final -6.4237564535165736501 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1039204403174824876 4.1039204403174824876 y final -2.3693800636261133086 2.3693800636261133086 z final -6.4237564535165736501 6.4237564535165736501 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1039204403174824876 4.1039204403174824876 y final -2.3693800636261133086 2.3693800636261133086 z final -6.4237564535165736501 6.4237564535165736501 xy final -2.6839916794993410668e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1039204403174824876 4.1039204403174824876 y final -2.3693800636261133086 2.3693800636261133086 z final -6.4237564535165736501 6.4237564535165736501 xy final -2.6839916794993410668e-08 xz final -4.7272235688362588732e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1039204403174824876 4.1039204403174824876 y final -2.3693800636261133086 2.3693800636261133086 z final -6.4237564535165736501 6.4237564535165736501 xy final -2.6839916794993410668e-08 xz final -4.7272235688362588732e-06 yz final -7.6427653598603517247e-09 remap Changing box ... triclinic box = (-4.1039204 -2.3687858 -6.4221453) to (4.1039204 2.3687858 6.4221453) with tilt (-2.6833185e-08 -4.7260379e-06 -7.6408484e-09) triclinic box = (-4.1039204 -2.3693801 -6.4221453) to (4.1039204 2.3693801 6.4221453) with tilt (-2.6833185e-08 -4.7260379e-06 -7.6408484e-09) triclinic box = (-4.1039204 -2.3693801 -6.4237565) to (4.1039204 2.3693801 6.4237565) with tilt (-2.6833185e-08 -4.7260379e-06 -7.6408484e-09) triclinic box = (-4.1039204 -2.3693801 -6.4237565) to (4.1039204 2.3693801 6.4237565) with tilt (-2.6839917e-08 -4.7260379e-06 -7.6408484e-09) triclinic box = (-4.1039204 -2.3693801 -6.4237565) to (4.1039204 2.3693801 6.4237565) with tilt (-2.6839917e-08 -4.7272236e-06 -7.6408484e-09) triclinic box = (-4.1039204 -2.3693801 -6.4237565) to (4.1039204 2.3693801 6.4237565) with tilt (-2.6839917e-08 -4.7272236e-06 -7.6427654e-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) = 0.30594467 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025033496 estimated relative force accuracy = 7.538763e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.029417445 -10.308714 16680.107 16703.006 30670.322 0.0109616 -0.38697495 0.0038439508 -237.7246 16461.986 16484.585 30269.254 0.010818258 -0.38191458 0.0037936844 Loop time of 7.92e-07 on 1 procs for 0 steps with 60 atoms 126.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.92e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41604 ave 41604 max 41604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41604 Ave neighs/atom = 693.4 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 21071.94188534841669 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 -4.1049497657351698976 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1049497657351698976 4.1049497657351698976 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1049497657351698976 4.1049497657351698976 y final -2.369974340040366112 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1049497657351698976 4.1049497657351698976 y final -2.369974340040366112 2.369974340040366112 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1049497657351698976 4.1049497657351698976 y final -2.369974340040366112 2.369974340040366112 z final -6.425367628950111154 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1049497657351698976 4.1049497657351698976 y final -2.369974340040366112 2.369974340040366112 z final -6.425367628950111154 6.425367628950111154 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1049497657351698976 4.1049497657351698976 y final -2.369974340040366112 2.369974340040366112 z final -6.425367628950111154 6.425367628950111154 xy final -2.6846648652729802022e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1049497657351698976 4.1049497657351698976 y final -2.369974340040366112 2.369974340040366112 z final -6.425367628950111154 6.425367628950111154 xy final -2.6846648652729802022e-08 xz final -4.7284092281211430016e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1049497657351698976 4.1049497657351698976 y final -2.369974340040366112 2.369974340040366112 z final -6.425367628950111154 6.425367628950111154 xy final -2.6846648652729802022e-08 xz final -4.7284092281211430016e-06 yz final -7.6446822811946522242e-09 remap Changing box ... triclinic box = (-4.1049498 -2.3693801 -6.4237565) to (4.1049498 2.3693801 6.4237565) with tilt (-2.6839917e-08 -4.7272236e-06 -7.6427654e-09) triclinic box = (-4.1049498 -2.3699743 -6.4237565) to (4.1049498 2.3699743 6.4237565) with tilt (-2.6839917e-08 -4.7272236e-06 -7.6427654e-09) triclinic box = (-4.1049498 -2.3699743 -6.4253676) to (4.1049498 2.3699743 6.4253676) with tilt (-2.6839917e-08 -4.7272236e-06 -7.6427654e-09) triclinic box = (-4.1049498 -2.3699743 -6.4253676) to (4.1049498 2.3699743 6.4253676) with tilt (-2.6846649e-08 -4.7272236e-06 -7.6427654e-09) triclinic box = (-4.1049498 -2.3699743 -6.4253676) to (4.1049498 2.3699743 6.4253676) with tilt (-2.6846649e-08 -4.7284092e-06 -7.6427654e-09) triclinic box = (-4.1049498 -2.3699743 -6.4253676) to (4.1049498 2.3699743 6.4253676) with tilt (-2.6846649e-08 -4.7284092e-06 -7.6446823e-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) = 0.30593266 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025046745 estimated relative force accuracy = 7.542753e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.026955653 -10.308796 14355.156 14377.973 28590.684 0.0043312072 -0.39657111 0.002096007 -237.72648 14167.437 14189.956 28216.811 0.0042745692 -0.39138525 0.0020685981 Loop time of 8.91e-07 on 1 procs for 0 steps with 60 atoms 224.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.91e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41604 ave 41604 max 41604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41604 Ave neighs/atom = 693.4 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 18858.068098679374089 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 -4.1059790911528564195 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1059790911528564195 4.1059790911528564195 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1059790911528564195 4.1059790911528564195 y final -2.3705686164546189154 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1059790911528564195 4.1059790911528564195 y final -2.3705686164546189154 2.3705686164546189154 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1059790911528564195 4.1059790911528564195 y final -2.3705686164546189154 2.3705686164546189154 z final -6.4269788043836495461 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1059790911528564195 4.1059790911528564195 y final -2.3705686164546189154 2.3705686164546189154 z final -6.4269788043836495461 6.4269788043836495461 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1059790911528564195 4.1059790911528564195 y final -2.3705686164546189154 2.3705686164546189154 z final -6.4269788043836495461 6.4269788043836495461 xy final -2.6853380510466193376e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1059790911528564195 4.1059790911528564195 y final -2.3705686164546189154 2.3705686164546189154 z final -6.4269788043836495461 6.4269788043836495461 xy final -2.6853380510466193376e-08 xz final -4.729594887406027977e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1059790911528564195 4.1059790911528564195 y final -2.3705686164546189154 2.3705686164546189154 z final -6.4269788043836495461 6.4269788043836495461 xy final -2.6853380510466193376e-08 xz final -4.729594887406027977e-06 yz final -7.6465992025289543782e-09 remap Changing box ... triclinic box = (-4.1059791 -2.3699743 -6.4253676) to (4.1059791 2.3699743 6.4253676) with tilt (-2.6846649e-08 -4.7284092e-06 -7.6446823e-09) triclinic box = (-4.1059791 -2.3705686 -6.4253676) to (4.1059791 2.3705686 6.4253676) with tilt (-2.6846649e-08 -4.7284092e-06 -7.6446823e-09) triclinic box = (-4.1059791 -2.3705686 -6.4269788) to (4.1059791 2.3705686 6.4269788) with tilt (-2.6846649e-08 -4.7284092e-06 -7.6446823e-09) triclinic box = (-4.1059791 -2.3705686 -6.4269788) to (4.1059791 2.3705686 6.4269788) with tilt (-2.6853381e-08 -4.7284092e-06 -7.6446823e-09) triclinic box = (-4.1059791 -2.3705686 -6.4269788) to (4.1059791 2.3705686 6.4269788) with tilt (-2.6853381e-08 -4.7295949e-06 -7.6446823e-09) triclinic box = (-4.1059791 -2.3705686 -6.4269788) to (4.1059791 2.3705686 6.4269788) with tilt (-2.6853381e-08 -4.7295949e-06 -7.6465992e-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) = 0.30592065 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025060008 estimated relative force accuracy = 7.5467469e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.024533539 -10.308863 12044.276 12067.051 26522.069 0.012636474 -0.40419503 0.0037382908 -237.72802 11886.776 11909.253 26175.247 0.012471231 -0.39890948 0.0036894062 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41532 ave 41532 max 41532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41532 Ave neighs/atom = 692.2 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 16657.091966708754626 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 -4.1070084165705438295 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1070084165705438295 4.1070084165705438295 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1070084165705438295 4.1070084165705438295 y final -2.3711628928688717188 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1070084165705438295 4.1070084165705438295 y final -2.3711628928688717188 2.3711628928688717188 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1070084165705438295 4.1070084165705438295 y final -2.3711628928688717188 2.3711628928688717188 z final -6.4285899798171879382 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1070084165705438295 4.1070084165705438295 y final -2.3711628928688717188 2.3711628928688717188 z final -6.4285899798171879382 6.4285899798171879382 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1070084165705438295 4.1070084165705438295 y final -2.3711628928688717188 2.3711628928688717188 z final -6.4285899798171879382 6.4285899798171879382 xy final -2.6860112368202588039e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1070084165705438295 4.1070084165705438295 y final -2.3711628928688717188 2.3711628928688717188 z final -6.4285899798171879382 6.4285899798171879382 xy final -2.6860112368202588039e-08 xz final -4.7307805466909137995e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1070084165705438295 4.1070084165705438295 y final -2.3711628928688717188 2.3711628928688717188 z final -6.4285899798171879382 6.4285899798171879382 xy final -2.6860112368202588039e-08 xz final -4.7307805466909137995e-06 yz final -7.6485161238632565321e-09 remap Changing box ... triclinic box = (-4.1070084 -2.3705686 -6.4269788) to (4.1070084 2.3705686 6.4269788) with tilt (-2.6853381e-08 -4.7295949e-06 -7.6465992e-09) triclinic box = (-4.1070084 -2.3711629 -6.4269788) to (4.1070084 2.3711629 6.4269788) with tilt (-2.6853381e-08 -4.7295949e-06 -7.6465992e-09) triclinic box = (-4.1070084 -2.3711629 -6.42859) to (4.1070084 2.3711629 6.42859) with tilt (-2.6853381e-08 -4.7295949e-06 -7.6465992e-09) triclinic box = (-4.1070084 -2.3711629 -6.42859) to (4.1070084 2.3711629 6.42859) with tilt (-2.6860112e-08 -4.7295949e-06 -7.6465992e-09) triclinic box = (-4.1070084 -2.3711629 -6.42859) to (4.1070084 2.3711629 6.42859) with tilt (-2.6860112e-08 -4.7307805e-06 -7.6465992e-09) triclinic box = (-4.1070084 -2.3711629 -6.42859) to (4.1070084 2.3711629 6.42859) with tilt (-2.6860112e-08 -4.7307805e-06 -7.6485161e-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) = 0.30590864 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025073283 estimated relative force accuracy = 7.5507448e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.022239207 -10.308925 9743.0163 9765.72 24464.442 0.0090491665 -0.41410965 0.0023374664 -237.72946 9615.6095 9638.0163 24144.527 0.008930833 -0.40869444 0.0023068999 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41532 ave 41532 max 41532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41532 Ave neighs/atom = 692.2 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 14466.050960842143468 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 -4.1080377419882303514 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1080377419882303514 4.1080377419882303514 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1080377419882303514 4.1080377419882303514 y final -2.3717571692831245223 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1080377419882303514 4.1080377419882303514 y final -2.3717571692831245223 2.3717571692831245223 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1080377419882303514 4.1080377419882303514 y final -2.3717571692831245223 2.3717571692831245223 z final -6.4302011552507263303 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1080377419882303514 4.1080377419882303514 y final -2.3717571692831245223 2.3717571692831245223 z final -6.4302011552507263303 6.4302011552507263303 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1080377419882303514 4.1080377419882303514 y final -2.3717571692831245223 2.3717571692831245223 z final -6.4302011552507263303 6.4302011552507263303 xy final -2.6866844225938976084e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1080377419882303514 4.1080377419882303514 y final -2.3717571692831245223 2.3717571692831245223 z final -6.4302011552507263303 6.4302011552507263303 xy final -2.6866844225938976084e-08 xz final -4.7319662059757987749e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1080377419882303514 4.1080377419882303514 y final -2.3717571692831245223 2.3717571692831245223 z final -6.4302011552507263303 6.4302011552507263303 xy final -2.6866844225938976084e-08 xz final -4.7319662059757987749e-06 yz final -7.6504330451975570316e-09 remap Changing box ... triclinic box = (-4.1080377 -2.3711629 -6.42859) to (4.1080377 2.3711629 6.42859) with tilt (-2.6860112e-08 -4.7307805e-06 -7.6485161e-09) triclinic box = (-4.1080377 -2.3717572 -6.42859) to (4.1080377 2.3717572 6.42859) with tilt (-2.6860112e-08 -4.7307805e-06 -7.6485161e-09) triclinic box = (-4.1080377 -2.3717572 -6.4302012) to (4.1080377 2.3717572 6.4302012) with tilt (-2.6860112e-08 -4.7307805e-06 -7.6485161e-09) triclinic box = (-4.1080377 -2.3717572 -6.4302012) to (4.1080377 2.3717572 6.4302012) with tilt (-2.6866844e-08 -4.7307805e-06 -7.6485161e-09) triclinic box = (-4.1080377 -2.3717572 -6.4302012) to (4.1080377 2.3717572 6.4302012) with tilt (-2.6866844e-08 -4.7319662e-06 -7.6485161e-09) triclinic box = (-4.1080377 -2.3717572 -6.4302012) to (4.1080377 2.3717572 6.4302012) with tilt (-2.6866844e-08 -4.7319662e-06 -7.650433e-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) = 0.30589663 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025086572 estimated relative force accuracy = 7.5547466e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.019949122 -10.308982 7453.0409 7475.6139 22415.811 0.00086719224 -0.43812896 -0.004221502 -237.73078 7355.5795 7377.8573 22122.685 0.0008558522 -0.43239966 -0.0041662985 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41532 ave 41532 max 41532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41532 Ave neighs/atom = 692.2 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 12285.373965454040444 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 -4.1090670674059168732 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1090670674059168732 4.1090670674059168732 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1090670674059168732 4.1090670674059168732 y final -2.3723514456973773257 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1090670674059168732 4.1090670674059168732 y final -2.3723514456973773257 2.3723514456973773257 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1090670674059168732 4.1090670674059168732 y final -2.3723514456973773257 2.3723514456973773257 z final -6.4318123306842638343 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1090670674059168732 4.1090670674059168732 y final -2.3723514456973773257 2.3723514456973773257 z final -6.4318123306842638343 6.4318123306842638343 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1090670674059168732 4.1090670674059168732 y final -2.3723514456973773257 2.3723514456973773257 z final -6.4318123306842638343 6.4318123306842638343 xy final -2.6873576083675367438e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1090670674059168732 4.1090670674059168732 y final -2.3723514456973773257 2.3723514456973773257 z final -6.4318123306842638343 6.4318123306842638343 xy final -2.6873576083675367438e-08 xz final -4.7331518652606829032e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1090670674059168732 4.1090670674059168732 y final -2.3723514456973773257 2.3723514456973773257 z final -6.4318123306842638343 6.4318123306842638343 xy final -2.6873576083675367438e-08 xz final -4.7331518652606829032e-06 yz final -7.6523499665318591856e-09 remap Changing box ... triclinic box = (-4.1090671 -2.3717572 -6.4302012) to (4.1090671 2.3717572 6.4302012) with tilt (-2.6866844e-08 -4.7319662e-06 -7.650433e-09) triclinic box = (-4.1090671 -2.3723514 -6.4302012) to (4.1090671 2.3723514 6.4302012) with tilt (-2.6866844e-08 -4.7319662e-06 -7.650433e-09) triclinic box = (-4.1090671 -2.3723514 -6.4318123) to (4.1090671 2.3723514 6.4318123) with tilt (-2.6866844e-08 -4.7319662e-06 -7.650433e-09) triclinic box = (-4.1090671 -2.3723514 -6.4318123) to (4.1090671 2.3723514 6.4318123) with tilt (-2.6873576e-08 -4.7319662e-06 -7.650433e-09) triclinic box = (-4.1090671 -2.3723514 -6.4318123) to (4.1090671 2.3723514 6.4318123) with tilt (-2.6873576e-08 -4.7331519e-06 -7.650433e-09) triclinic box = (-4.1090671 -2.3723514 -6.4318123) to (4.1090671 2.3723514 6.4318123) with tilt (-2.6873576e-08 -4.7331519e-06 -7.65235e-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) = 0.30588462 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025099874 estimated relative force accuracy = 7.5587524e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.017673529 -10.309023 5176.5406 5199.1063 20379.49 0.0054095219 -0.44602812 -0.0037903197 -237.73173 5108.8483 5131.1189 20112.993 0.0053387831 -0.44019552 -0.0037407547 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41532 ave 41532 max 41532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41532 Ave neighs/atom = 692.2 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 10117.65333437915433 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 -4.1100963928236033951 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1100963928236033951 4.1100963928236033951 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1100963928236033951 4.1100963928236033951 y final -2.3729457221116301291 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1100963928236033951 4.1100963928236033951 y final -2.3729457221116301291 2.3729457221116301291 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1100963928236033951 4.1100963928236033951 y final -2.3729457221116301291 2.3729457221116301291 z final -6.4334235061178022264 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1100963928236033951 4.1100963928236033951 y final -2.3729457221116301291 2.3729457221116301291 z final -6.4334235061178022264 6.4334235061178022264 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1100963928236033951 4.1100963928236033951 y final -2.3729457221116301291 2.3729457221116301291 z final -6.4334235061178022264 6.4334235061178022264 xy final -2.6880307941411758792e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1100963928236033951 4.1100963928236033951 y final -2.3729457221116301291 2.3729457221116301291 z final -6.4334235061178022264 6.4334235061178022264 xy final -2.6880307941411758792e-08 xz final -4.7343375245455678786e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1100963928236033951 4.1100963928236033951 y final -2.3729457221116301291 2.3729457221116301291 z final -6.4334235061178022264 6.4334235061178022264 xy final -2.6880307941411758792e-08 xz final -4.7343375245455678786e-06 yz final -7.6542668878661596851e-09 remap Changing box ... triclinic box = (-4.1100964 -2.3723514 -6.4318123) to (4.1100964 2.3723514 6.4318123) with tilt (-2.6873576e-08 -4.7331519e-06 -7.65235e-09) triclinic box = (-4.1100964 -2.3729457 -6.4318123) to (4.1100964 2.3729457 6.4318123) with tilt (-2.6873576e-08 -4.7331519e-06 -7.65235e-09) triclinic box = (-4.1100964 -2.3729457 -6.4334235) to (4.1100964 2.3729457 6.4334235) with tilt (-2.6873576e-08 -4.7331519e-06 -7.65235e-09) triclinic box = (-4.1100964 -2.3729457 -6.4334235) to (4.1100964 2.3729457 6.4334235) with tilt (-2.6880308e-08 -4.7331519e-06 -7.65235e-09) triclinic box = (-4.1100964 -2.3729457 -6.4334235) to (4.1100964 2.3729457 6.4334235) with tilt (-2.6880308e-08 -4.7343375e-06 -7.65235e-09) triclinic box = (-4.1100964 -2.3729457 -6.4334235) to (4.1100964 2.3729457 6.4334235) with tilt (-2.6880308e-08 -4.7343375e-06 -7.6542669e-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) = 0.30587261 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025113188 estimated relative force accuracy = 7.5627621e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.015405726 -10.309055 2912.1426 2934.6561 18352.503 0.0076713032 -0.45942624 0.0038790477 -237.73247 2874.0613 2896.2804 18112.512 0.0075709877 -0.45341845 0.0038283224 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41388 ave 41388 max 41388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41388 Ave neighs/atom = 689.8 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 7960.9514009661306773 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 -4.1111257182412908051 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1111257182412908051 4.1111257182412908051 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1111257182412908051 4.1111257182412908051 y final -2.3735399985258833766 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1111257182412908051 4.1111257182412908051 y final -2.3735399985258833766 2.3735399985258833766 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1111257182412908051 4.1111257182412908051 y final -2.3735399985258833766 2.3735399985258833766 z final -6.4350346815513406185 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1111257182412908051 4.1111257182412908051 y final -2.3735399985258833766 2.3735399985258833766 z final -6.4350346815513406185 6.4350346815513406185 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1111257182412908051 4.1111257182412908051 y final -2.3735399985258833766 2.3735399985258833766 z final -6.4350346815513406185 6.4350346815513406185 xy final -2.6887039799148153455e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1111257182412908051 4.1111257182412908051 y final -2.3735399985258833766 2.3735399985258833766 z final -6.4350346815513406185 6.4350346815513406185 xy final -2.6887039799148153455e-08 xz final -4.7355231838304537011e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1111257182412908051 4.1111257182412908051 y final -2.3735399985258833766 2.3735399985258833766 z final -6.4350346815513406185 6.4350346815513406185 xy final -2.6887039799148153455e-08 xz final -4.7355231838304537011e-06 yz final -7.6561838092004618391e-09 remap Changing box ... triclinic box = (-4.1111257 -2.3729457 -6.4334235) to (4.1111257 2.3729457 6.4334235) with tilt (-2.6880308e-08 -4.7343375e-06 -7.6542669e-09) triclinic box = (-4.1111257 -2.37354 -6.4334235) to (4.1111257 2.37354 6.4334235) with tilt (-2.6880308e-08 -4.7343375e-06 -7.6542669e-09) triclinic box = (-4.1111257 -2.37354 -6.4350347) to (4.1111257 2.37354 6.4350347) with tilt (-2.6880308e-08 -4.7343375e-06 -7.6542669e-09) triclinic box = (-4.1111257 -2.37354 -6.4350347) to (4.1111257 2.37354 6.4350347) with tilt (-2.688704e-08 -4.7343375e-06 -7.6542669e-09) triclinic box = (-4.1111257 -2.37354 -6.4350347) to (4.1111257 2.37354 6.4350347) with tilt (-2.688704e-08 -4.7355232e-06 -7.6542669e-09) triclinic box = (-4.1111257 -2.37354 -6.4350347) to (4.1111257 2.37354 6.4350347) with tilt (-2.688704e-08 -4.7355232e-06 -7.6561838e-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) = 0.3058606 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025126517 estimated relative force accuracy = 7.5667758e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.013149901 -10.30909 656.19076 678.64644 16335.352 -0.0024570467 -0.46274401 -0.0026725104 -237.73327 647.60993 669.77196 16121.739 -0.0024249166 -0.45669283 -0.0026375627 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41388 ave 41388 max 41388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41388 Ave neighs/atom = 689.8 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 5813.0403592332104381 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 -4.112155043658977327 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.112155043658977327 4.112155043658977327 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.112155043658977327 4.112155043658977327 y final -2.37413427494013618 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.112155043658977327 4.112155043658977327 y final -2.37413427494013618 2.37413427494013618 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.112155043658977327 4.112155043658977327 y final -2.37413427494013618 2.37413427494013618 z final -6.4366458569848790106 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.112155043658977327 4.112155043658977327 y final -2.37413427494013618 2.37413427494013618 z final -6.4366458569848790106 6.4366458569848790106 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.112155043658977327 4.112155043658977327 y final -2.37413427494013618 2.37413427494013618 z final -6.4366458569848790106 6.4366458569848790106 xy final -2.6893771656884544809e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.112155043658977327 4.112155043658977327 y final -2.37413427494013618 2.37413427494013618 z final -6.4366458569848790106 6.4366458569848790106 xy final -2.6893771656884544809e-08 xz final -4.7367088431153378295e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.112155043658977327 4.112155043658977327 y final -2.37413427494013618 2.37413427494013618 z final -6.4366458569848790106 6.4366458569848790106 xy final -2.6893771656884544809e-08 xz final -4.7367088431153378295e-06 yz final -7.658100730534763993e-09 remap Changing box ... triclinic box = (-4.112155 -2.37354 -6.4350347) to (4.112155 2.37354 6.4350347) with tilt (-2.688704e-08 -4.7355232e-06 -7.6561838e-09) triclinic box = (-4.112155 -2.3741343 -6.4350347) to (4.112155 2.3741343 6.4350347) with tilt (-2.688704e-08 -4.7355232e-06 -7.6561838e-09) triclinic box = (-4.112155 -2.3741343 -6.4366459) to (4.112155 2.3741343 6.4366459) with tilt (-2.688704e-08 -4.7355232e-06 -7.6561838e-09) triclinic box = (-4.112155 -2.3741343 -6.4366459) to (4.112155 2.3741343 6.4366459) with tilt (-2.6893772e-08 -4.7355232e-06 -7.6561838e-09) triclinic box = (-4.112155 -2.3741343 -6.4366459) to (4.112155 2.3741343 6.4366459) with tilt (-2.6893772e-08 -4.7367088e-06 -7.6561838e-09) triclinic box = (-4.112155 -2.3741343 -6.4366459) to (4.112155 2.3741343 6.4366459) with tilt (-2.6893772e-08 -4.7367088e-06 -7.6581007e-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) = 0.3058486 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025139858 estimated relative force accuracy = 7.5707935e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.010897388 -10.309108 -1586.4465 -1564.0987 14329.41 0.0016765952 -0.47805065 0.0028434852 -237.73367 -1565.701 -1543.6454 14142.028 0.0016546709 -0.47179931 0.0028063017 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41388 ave 41388 max 41388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41388 Ave neighs/atom = 689.8 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 3677.5605253977946631 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 -4.113184369076664737 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.113184369076664737 4.113184369076664737 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.113184369076664737 4.113184369076664737 y final -2.3747285513543889834 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.113184369076664737 4.113184369076664737 y final -2.3747285513543889834 2.3747285513543889834 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.113184369076664737 4.113184369076664737 y final -2.3747285513543889834 2.3747285513543889834 z final -6.4382570324184165145 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.113184369076664737 4.113184369076664737 y final -2.3747285513543889834 2.3747285513543889834 z final -6.4382570324184165145 6.4382570324184165145 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.113184369076664737 4.113184369076664737 y final -2.3747285513543889834 2.3747285513543889834 z final -6.4382570324184165145 6.4382570324184165145 xy final -2.6900503514620936163e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.113184369076664737 4.113184369076664737 y final -2.3747285513543889834 2.3747285513543889834 z final -6.4382570324184165145 6.4382570324184165145 xy final -2.6900503514620936163e-08 xz final -4.7378945024002228049e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.113184369076664737 4.113184369076664737 y final -2.3747285513543889834 2.3747285513543889834 z final -6.4382570324184165145 6.4382570324184165145 xy final -2.6900503514620936163e-08 xz final -4.7378945024002228049e-06 yz final -7.6600176518690644925e-09 remap Changing box ... triclinic box = (-4.1131844 -2.3741343 -6.4366459) to (4.1131844 2.3741343 6.4366459) with tilt (-2.6893772e-08 -4.7367088e-06 -7.6581007e-09) triclinic box = (-4.1131844 -2.3747286 -6.4366459) to (4.1131844 2.3747286 6.4366459) with tilt (-2.6893772e-08 -4.7367088e-06 -7.6581007e-09) triclinic box = (-4.1131844 -2.3747286 -6.438257) to (4.1131844 2.3747286 6.438257) with tilt (-2.6893772e-08 -4.7367088e-06 -7.6581007e-09) triclinic box = (-4.1131844 -2.3747286 -6.438257) to (4.1131844 2.3747286 6.438257) with tilt (-2.6900504e-08 -4.7367088e-06 -7.6581007e-09) triclinic box = (-4.1131844 -2.3747286 -6.438257) to (4.1131844 2.3747286 6.438257) with tilt (-2.6900504e-08 -4.7378945e-06 -7.6581007e-09) triclinic box = (-4.1131844 -2.3747286 -6.438257) to (4.1131844 2.3747286 6.438257) with tilt (-2.6900504e-08 -4.7378945e-06 -7.6600177e-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) = 0.30583659 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025153212 estimated relative force accuracy = 7.5748151e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.0086580442 -10.309112 -3815.6121 -3793.3225 12333.833 0.012025437 -0.48838701 0.011390284 -237.73378 -3765.7163 -3743.7183 12172.547 0.011868183 -0.4820005 0.011241337 Loop time of 8.81e-07 on 1 procs for 0 steps with 60 atoms 227.0% 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 | | 8.81e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41388 ave 41388 max 41388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41388 Ave neighs/atom = 689.8 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 1554.3707579068159248 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 -4.1142136944943512589 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1142136944943512589 4.1142136944943512589 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1142136944943512589 4.1142136944943512589 y final -2.3753228277686417869 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1142136944943512589 4.1142136944943512589 y final -2.3753228277686417869 2.3753228277686417869 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1142136944943512589 4.1142136944943512589 y final -2.3753228277686417869 2.3753228277686417869 z final -6.4398682078519549066 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1142136944943512589 4.1142136944943512589 y final -2.3753228277686417869 2.3753228277686417869 z final -6.4398682078519549066 6.4398682078519549066 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1142136944943512589 4.1142136944943512589 y final -2.3753228277686417869 2.3753228277686417869 z final -6.4398682078519549066 6.4398682078519549066 xy final -2.6907235372357327517e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1142136944943512589 4.1142136944943512589 y final -2.3753228277686417869 2.3753228277686417869 z final -6.4398682078519549066 6.4398682078519549066 xy final -2.6907235372357327517e-08 xz final -4.7390801616851077803e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1142136944943512589 4.1142136944943512589 y final -2.3753228277686417869 2.3753228277686417869 z final -6.4398682078519549066 6.4398682078519549066 xy final -2.6907235372357327517e-08 xz final -4.7390801616851077803e-06 yz final -7.6619345732033666465e-09 remap Changing box ... triclinic box = (-4.1142137 -2.3747286 -6.438257) to (4.1142137 2.3747286 6.438257) with tilt (-2.6900504e-08 -4.7378945e-06 -7.6600177e-09) triclinic box = (-4.1142137 -2.3753228 -6.438257) to (4.1142137 2.3753228 6.438257) with tilt (-2.6900504e-08 -4.7378945e-06 -7.6600177e-09) triclinic box = (-4.1142137 -2.3753228 -6.4398682) to (4.1142137 2.3753228 6.4398682) with tilt (-2.6900504e-08 -4.7378945e-06 -7.6600177e-09) triclinic box = (-4.1142137 -2.3753228 -6.4398682) to (4.1142137 2.3753228 6.4398682) with tilt (-2.6907235e-08 -4.7378945e-06 -7.6600177e-09) triclinic box = (-4.1142137 -2.3753228 -6.4398682) to (4.1142137 2.3753228 6.4398682) with tilt (-2.6907235e-08 -4.7390802e-06 -7.6600177e-09) triclinic box = (-4.1142137 -2.3753228 -6.4398682) to (4.1142137 2.3753228 6.4398682) with tilt (-2.6907235e-08 -4.7390802e-06 -7.6619346e-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) = 0.30582459 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025166579 estimated relative force accuracy = 7.5788407e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.0064275024 -10.309118 -6036.3356 -6014.0284 10347.145 0.0067181702 -0.49819821 0.0022094224 -237.73392 -5957.4 -5935.3846 10211.838 0.0066303185 -0.4916834 0.0021805304 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41280 ave 41280 max 41280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41280 Ave neighs/atom = 688 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 560.31549461357326436 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 -4.1152430199120386689 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1152430199120386689 4.1152430199120386689 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1152430199120386689 4.1152430199120386689 y final -2.3759171041828945903 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1152430199120386689 4.1152430199120386689 y final -2.3759171041828945903 2.3759171041828945903 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1152430199120386689 4.1152430199120386689 y final -2.3759171041828945903 2.3759171041828945903 z final -6.4414793832854932987 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1152430199120386689 4.1152430199120386689 y final -2.3759171041828945903 2.3759171041828945903 z final -6.4414793832854932987 6.4414793832854932987 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1152430199120386689 4.1152430199120386689 y final -2.3759171041828945903 2.3759171041828945903 z final -6.4414793832854932987 6.4414793832854932987 xy final -2.6913967230093718871e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1152430199120386689 4.1152430199120386689 y final -2.3759171041828945903 2.3759171041828945903 z final -6.4414793832854932987 6.4414793832854932987 xy final -2.6913967230093718871e-08 xz final -4.7402658209699927557e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1152430199120386689 4.1152430199120386689 y final -2.3759171041828945903 2.3759171041828945903 z final -6.4414793832854932987 6.4414793832854932987 xy final -2.6913967230093718871e-08 xz final -4.7402658209699927557e-06 yz final -7.6638514945376688004e-09 remap Changing box ... triclinic box = (-4.115243 -2.3753228 -6.4398682) to (4.115243 2.3753228 6.4398682) with tilt (-2.6907235e-08 -4.7390802e-06 -7.6619346e-09) triclinic box = (-4.115243 -2.3759171 -6.4398682) to (4.115243 2.3759171 6.4398682) with tilt (-2.6907235e-08 -4.7390802e-06 -7.6619346e-09) triclinic box = (-4.115243 -2.3759171 -6.4414794) to (4.115243 2.3759171 6.4414794) with tilt (-2.6907235e-08 -4.7390802e-06 -7.6619346e-09) triclinic box = (-4.115243 -2.3759171 -6.4414794) to (4.115243 2.3759171 6.4414794) with tilt (-2.6913967e-08 -4.7390802e-06 -7.6619346e-09) triclinic box = (-4.115243 -2.3759171 -6.4414794) to (4.115243 2.3759171 6.4414794) with tilt (-2.6913967e-08 -4.7402658e-06 -7.6619346e-09) triclinic box = (-4.115243 -2.3759171 -6.4414794) to (4.115243 2.3759171 6.4414794) with tilt (-2.6913967e-08 -4.7402658e-06 -7.6638515e-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) = 0.30581259 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.0002517996 estimated relative force accuracy = 7.5828702e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.0042062796 -10.309115 -8245.7278 -8223.5129 8371.4072 0.016004119 -0.50848742 0.0055477365 -237.73383 -8137.9006 -8115.9762 8261.9365 0.015794837 -0.50183806 0.0054751902 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41208 ave 41208 max 41208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41208 Ave neighs/atom = 686.8 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 -4.1162723453297251908 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1162723453297251908 4.1162723453297251908 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1162723453297251908 4.1162723453297251908 y final -2.3765113805971473937 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1162723453297251908 4.1162723453297251908 y final -2.3765113805971473937 2.3765113805971473937 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1162723453297251908 4.1162723453297251908 y final -2.3765113805971473937 2.3765113805971473937 z final -6.4430905587190308026 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1162723453297251908 4.1162723453297251908 y final -2.3765113805971473937 2.3765113805971473937 z final -6.4430905587190308026 6.4430905587190308026 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1162723453297251908 4.1162723453297251908 y final -2.3765113805971473937 2.3765113805971473937 z final -6.4430905587190308026 6.4430905587190308026 xy final -2.6920699087830110225e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1162723453297251908 4.1162723453297251908 y final -2.3765113805971473937 2.3765113805971473937 z final -6.4430905587190308026 6.4430905587190308026 xy final -2.6920699087830110225e-08 xz final -4.7414514802548777311e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1162723453297251908 4.1162723453297251908 y final -2.3765113805971473937 2.3765113805971473937 z final -6.4430905587190308026 6.4430905587190308026 xy final -2.6920699087830110225e-08 xz final -4.7414514802548777311e-06 yz final -7.6657684158719692999e-09 remap Changing box ... triclinic box = (-4.1162723 -2.3759171 -6.4414794) to (4.1162723 2.3759171 6.4414794) with tilt (-2.6913967e-08 -4.7402658e-06 -7.6638515e-09) triclinic box = (-4.1162723 -2.3765114 -6.4414794) to (4.1162723 2.3765114 6.4414794) with tilt (-2.6913967e-08 -4.7402658e-06 -7.6638515e-09) triclinic box = (-4.1162723 -2.3765114 -6.4430906) to (4.1162723 2.3765114 6.4430906) with tilt (-2.6913967e-08 -4.7402658e-06 -7.6638515e-09) triclinic box = (-4.1162723 -2.3765114 -6.4430906) to (4.1162723 2.3765114 6.4430906) with tilt (-2.6920699e-08 -4.7402658e-06 -7.6638515e-09) triclinic box = (-4.1162723 -2.3765114 -6.4430906) to (4.1162723 2.3765114 6.4430906) with tilt (-2.6920699e-08 -4.7414515e-06 -7.6638515e-09) triclinic box = (-4.1162723 -2.3765114 -6.4430906) to (4.1162723 2.3765114 6.4430906) with tilt (-2.6920699e-08 -4.7414515e-06 -7.6657684e-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) = 0.30580059 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025193354 estimated relative force accuracy = 7.5869037e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.0019922193 -10.309096 -10441.642 -10419.512 6406.4971 0.0034472459 -0.51877762 0.010484599 -237.73341 -10305.1 -10283.258 6322.7211 0.0034021672 -0.5119937 0.010347494 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41208 ave 41208 max 41208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41208 Ave neighs/atom = 686.8 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 -4.1173016707474117126 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1173016707474117126 4.1173016707474117126 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1173016707474117126 4.1173016707474117126 y final -2.3771056570114001971 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1173016707474117126 4.1173016707474117126 y final -2.3771056570114001971 2.3771056570114001971 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1173016707474117126 4.1173016707474117126 y final -2.3771056570114001971 2.3771056570114001971 z final -6.4447017341525691947 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1173016707474117126 4.1173016707474117126 y final -2.3771056570114001971 2.3771056570114001971 z final -6.4447017341525691947 6.4447017341525691947 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1173016707474117126 4.1173016707474117126 y final -2.3771056570114001971 2.3771056570114001971 z final -6.4447017341525691947 6.4447017341525691947 xy final -2.692743094556650158e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1173016707474117126 4.1173016707474117126 y final -2.3771056570114001971 2.3771056570114001971 z final -6.4447017341525691947 6.4447017341525691947 xy final -2.692743094556650158e-08 xz final -4.7426371395397627065e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1173016707474117126 4.1173016707474117126 y final -2.3771056570114001971 2.3771056570114001971 z final -6.4447017341525691947 6.4447017341525691947 xy final -2.692743094556650158e-08 xz final -4.7426371395397627065e-06 yz final -7.6676853372062714539e-09 remap Changing box ... triclinic box = (-4.1173017 -2.3765114 -6.4430906) to (4.1173017 2.3765114 6.4430906) with tilt (-2.6920699e-08 -4.7414515e-06 -7.6657684e-09) triclinic box = (-4.1173017 -2.3771057 -6.4430906) to (4.1173017 2.3771057 6.4430906) with tilt (-2.6920699e-08 -4.7414515e-06 -7.6657684e-09) triclinic box = (-4.1173017 -2.3771057 -6.4447017) to (4.1173017 2.3771057 6.4447017) with tilt (-2.6920699e-08 -4.7414515e-06 -7.6657684e-09) triclinic box = (-4.1173017 -2.3771057 -6.4447017) to (4.1173017 2.3771057 6.4447017) with tilt (-2.6927431e-08 -4.7414515e-06 -7.6657684e-09) triclinic box = (-4.1173017 -2.3771057 -6.4447017) to (4.1173017 2.3771057 6.4447017) with tilt (-2.6927431e-08 -4.7426371e-06 -7.6657684e-09) triclinic box = (-4.1173017 -2.3771057 -6.4447017) to (4.1173017 2.3771057 6.4447017) with tilt (-2.6927431e-08 -4.7426371e-06 -7.6676853e-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) = 0.30578859 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025206761 estimated relative force accuracy = 7.5909411e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.0021515394 -10.30907 -12626.694 -12604.613 4450.1104 0.0026242132 -0.54062608 -0.0011580332 -237.73281 -12461.578 -12439.786 4391.9175 0.0025898971 -0.53355646 -0.0011428899 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41172 ave 41172 max 41172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41172 Ave neighs/atom = 686.2 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 -4.1183309961650991227 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1183309961650991227 4.1183309961650991227 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1183309961650991227 4.1183309961650991227 y final -2.3776999334256534446 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1183309961650991227 4.1183309961650991227 y final -2.3776999334256534446 2.3776999334256534446 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1183309961650991227 4.1183309961650991227 y final -2.3776999334256534446 2.3776999334256534446 z final -6.4463129095861075868 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1183309961650991227 4.1183309961650991227 y final -2.3776999334256534446 2.3776999334256534446 z final -6.4463129095861075868 6.4463129095861075868 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1183309961650991227 4.1183309961650991227 y final -2.3776999334256534446 2.3776999334256534446 z final -6.4463129095861075868 6.4463129095861075868 xy final -2.6934162803302896242e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1183309961650991227 4.1183309961650991227 y final -2.3776999334256534446 2.3776999334256534446 z final -6.4463129095861075868 6.4463129095861075868 xy final -2.6934162803302896242e-08 xz final -4.7438227988246476819e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1183309961650991227 4.1183309961650991227 y final -2.3776999334256534446 2.3776999334256534446 z final -6.4463129095861075868 6.4463129095861075868 xy final -2.6934162803302896242e-08 xz final -4.7438227988246476819e-06 yz final -7.6696022585405736078e-09 remap Changing box ... triclinic box = (-4.118331 -2.3771057 -6.4447017) to (4.118331 2.3771057 6.4447017) with tilt (-2.6927431e-08 -4.7426371e-06 -7.6676853e-09) triclinic box = (-4.118331 -2.3776999 -6.4447017) to (4.118331 2.3776999 6.4447017) with tilt (-2.6927431e-08 -4.7426371e-06 -7.6676853e-09) triclinic box = (-4.118331 -2.3776999 -6.4463129) to (4.118331 2.3776999 6.4463129) with tilt (-2.6927431e-08 -4.7426371e-06 -7.6676853e-09) triclinic box = (-4.118331 -2.3776999 -6.4463129) to (4.118331 2.3776999 6.4463129) with tilt (-2.6934163e-08 -4.7426371e-06 -7.6676853e-09) triclinic box = (-4.118331 -2.3776999 -6.4463129) to (4.118331 2.3776999 6.4463129) with tilt (-2.6934163e-08 -4.7438228e-06 -7.6676853e-09) triclinic box = (-4.118331 -2.3776999 -6.4463129) to (4.118331 2.3776999 6.4463129) with tilt (-2.6934163e-08 -4.7438228e-06 -7.6696023e-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) = 0.30577659 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.0002522018 estimated relative force accuracy = 7.5949824e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.0044941208 -10.309043 -14801.875 -14779.849 2507.0405 0.0071400885 -0.53740286 0.0034781347 -237.73219 -14608.315 -14586.577 2474.2566 0.0070467195 -0.53037538 0.003432652 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41172 ave 41172 max 41172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41172 Ave neighs/atom = 686.2 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 -4.1193603215827847563 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1193603215827847563 4.1193603215827847563 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1193603215827847563 4.1193603215827847563 y final -2.378294209839905804 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1193603215827847563 4.1193603215827847563 y final -2.378294209839905804 2.378294209839905804 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1193603215827847563 4.1193603215827847563 y final -2.378294209839905804 2.378294209839905804 z final -6.4479240850196450907 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1193603215827847563 4.1193603215827847563 y final -2.378294209839905804 2.378294209839905804 z final -6.4479240850196450907 6.4479240850196450907 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1193603215827847563 4.1193603215827847563 y final -2.378294209839905804 2.378294209839905804 z final -6.4479240850196450907 6.4479240850196450907 xy final -2.6940894661039284288e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1193603215827847563 4.1193603215827847563 y final -2.378294209839905804 2.378294209839905804 z final -6.4479240850196450907 6.4479240850196450907 xy final -2.6940894661039284288e-08 xz final -4.7450084581095326573e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1193603215827847563 4.1193603215827847563 y final -2.378294209839905804 2.378294209839905804 z final -6.4479240850196450907 6.4479240850196450907 xy final -2.6940894661039284288e-08 xz final -4.7450084581095326573e-06 yz final -7.6715191798748741073e-09 remap Changing box ... triclinic box = (-4.1193603 -2.3776999 -6.4463129) to (4.1193603 2.3776999 6.4463129) with tilt (-2.6934163e-08 -4.7438228e-06 -7.6696023e-09) triclinic box = (-4.1193603 -2.3782942 -6.4463129) to (4.1193603 2.3782942 6.4463129) with tilt (-2.6934163e-08 -4.7438228e-06 -7.6696023e-09) triclinic box = (-4.1193603 -2.3782942 -6.4479241) to (4.1193603 2.3782942 6.4479241) with tilt (-2.6934163e-08 -4.7438228e-06 -7.6696023e-09) triclinic box = (-4.1193603 -2.3782942 -6.4479241) to (4.1193603 2.3782942 6.4479241) with tilt (-2.6940895e-08 -4.7438228e-06 -7.6696023e-09) triclinic box = (-4.1193603 -2.3782942 -6.4479241) to (4.1193603 2.3782942 6.4479241) with tilt (-2.6940895e-08 -4.7450085e-06 -7.6696023e-09) triclinic box = (-4.1193603 -2.3782942 -6.4479241) to (4.1193603 2.3782942 6.4479241) with tilt (-2.6940895e-08 -4.7450085e-06 -7.6715192e-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) = 0.30576459 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025233613 estimated relative force accuracy = 7.5990278e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.0068183077 -10.309002 -16965.477 -16943.536 572.3673 0.0070408049 -0.55280083 -0.0056435254 -237.73123 -16743.624 -16721.97 564.8826 0.0069487342 -0.545572 -0.0055697266 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41172 ave 41172 max 41172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41172 Ave neighs/atom = 686.2 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 -4.1203896470004721664 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1203896470004721664 4.1203896470004721664 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1203896470004721664 4.1203896470004721664 y final -2.3788884862541586074 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1203896470004721664 4.1203896470004721664 y final -2.3788884862541586074 2.3788884862541586074 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1203896470004721664 4.1203896470004721664 y final -2.3788884862541586074 2.3788884862541586074 z final -6.4495352604531834828 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1203896470004721664 4.1203896470004721664 y final -2.3788884862541586074 2.3788884862541586074 z final -6.4495352604531834828 6.4495352604531834828 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1203896470004721664 4.1203896470004721664 y final -2.3788884862541586074 2.3788884862541586074 z final -6.4495352604531834828 6.4495352604531834828 xy final -2.6947626518775675642e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1203896470004721664 4.1203896470004721664 y final -2.3788884862541586074 2.3788884862541586074 z final -6.4495352604531834828 6.4495352604531834828 xy final -2.6947626518775675642e-08 xz final -4.7461941173944176327e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1203896470004721664 4.1203896470004721664 y final -2.3788884862541586074 2.3788884862541586074 z final -6.4495352604531834828 6.4495352604531834828 xy final -2.6947626518775675642e-08 xz final -4.7461941173944176327e-06 yz final -7.6734361012091762613e-09 remap Changing box ... triclinic box = (-4.1203896 -2.3782942 -6.4479241) to (4.1203896 2.3782942 6.4479241) with tilt (-2.6940895e-08 -4.7450085e-06 -7.6715192e-09) triclinic box = (-4.1203896 -2.3788885 -6.4479241) to (4.1203896 2.3788885 6.4479241) with tilt (-2.6940895e-08 -4.7450085e-06 -7.6715192e-09) triclinic box = (-4.1203896 -2.3788885 -6.4495353) to (4.1203896 2.3788885 6.4495353) with tilt (-2.6940895e-08 -4.7450085e-06 -7.6715192e-09) triclinic box = (-4.1203896 -2.3788885 -6.4495353) to (4.1203896 2.3788885 6.4495353) with tilt (-2.6947627e-08 -4.7450085e-06 -7.6715192e-09) triclinic box = (-4.1203896 -2.3788885 -6.4495353) to (4.1203896 2.3788885 6.4495353) with tilt (-2.6947627e-08 -4.7461941e-06 -7.6715192e-09) triclinic box = (-4.1203896 -2.3788885 -6.4495353) to (4.1203896 2.3788885 6.4495353) with tilt (-2.6947627e-08 -4.7461941e-06 -7.6734361e-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) = 0.30575259 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.0002524706 estimated relative force accuracy = 7.603077e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.009134852 -10.30895 -19116.644 -19094.741 -1354.2484 0.0092618005 -0.56222498 -0.0012184503 -237.73004 -18866.661 -18845.044 -1336.5392 0.0091406864 -0.55487292 -0.001202517 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41172 ave 41172 max 41172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41172 Ave neighs/atom = 686.2 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 -4.1214189724181586882 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1214189724181586882 4.1214189724181586882 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1214189724181586882 4.1214189724181586882 y final -2.3794827626684114108 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1214189724181586882 4.1214189724181586882 y final -2.3794827626684114108 2.3794827626684114108 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1214189724181586882 4.1214189724181586882 y final -2.3794827626684114108 2.3794827626684114108 z final -6.4511464358867209867 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1214189724181586882 4.1214189724181586882 y final -2.3794827626684114108 2.3794827626684114108 z final -6.4511464358867209867 6.4511464358867209867 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1214189724181586882 4.1214189724181586882 y final -2.3794827626684114108 2.3794827626684114108 z final -6.4511464358867209867 6.4511464358867209867 xy final -2.6954358376512063687e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1214189724181586882 4.1214189724181586882 y final -2.3794827626684114108 2.3794827626684114108 z final -6.4511464358867209867 6.4511464358867209867 xy final -2.6954358376512063687e-08 xz final -4.7473797766793017611e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1214189724181586882 4.1214189724181586882 y final -2.3794827626684114108 2.3794827626684114108 z final -6.4511464358867209867 6.4511464358867209867 xy final -2.6954358376512063687e-08 xz final -4.7473797766793017611e-06 yz final -7.6753530225434767608e-09 remap Changing box ... triclinic box = (-4.121419 -2.3788885 -6.4495353) to (4.121419 2.3788885 6.4495353) with tilt (-2.6947627e-08 -4.7461941e-06 -7.6734361e-09) triclinic box = (-4.121419 -2.3794828 -6.4495353) to (4.121419 2.3794828 6.4495353) with tilt (-2.6947627e-08 -4.7461941e-06 -7.6734361e-09) triclinic box = (-4.121419 -2.3794828 -6.4511464) to (4.121419 2.3794828 6.4511464) with tilt (-2.6947627e-08 -4.7461941e-06 -7.6734361e-09) triclinic box = (-4.121419 -2.3794828 -6.4511464) to (4.121419 2.3794828 6.4511464) with tilt (-2.6954358e-08 -4.7461941e-06 -7.6734361e-09) triclinic box = (-4.121419 -2.3794828 -6.4511464) to (4.121419 2.3794828 6.4511464) with tilt (-2.6954358e-08 -4.7473798e-06 -7.6734361e-09) triclinic box = (-4.121419 -2.3794828 -6.4511464) to (4.121419 2.3794828 6.4511464) with tilt (-2.6954358e-08 -4.7473798e-06 -7.675353e-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) = 0.30574059 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025260519 estimated relative force accuracy = 7.6071302e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.011444565 -10.308888 -21254.486 -21232.607 -3270.0906 0.014595756 -0.57418467 0.011902426 -237.72861 -20976.547 -20954.953 -3227.3285 0.014404892 -0.56667621 0.011746781 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41172 ave 41172 max 41172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41172 Ave neighs/atom = 686.2 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 -4.1224482978358460983 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1224482978358460983 4.1224482978358460983 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1224482978358460983 4.1224482978358460983 y final -2.3800770390826642142 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1224482978358460983 4.1224482978358460983 y final -2.3800770390826642142 2.3800770390826642142 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1224482978358460983 4.1224482978358460983 y final -2.3800770390826642142 2.3800770390826642142 z final -6.4527576113202593788 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1224482978358460983 4.1224482978358460983 y final -2.3800770390826642142 2.3800770390826642142 z final -6.4527576113202593788 6.4527576113202593788 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1224482978358460983 4.1224482978358460983 y final -2.3800770390826642142 2.3800770390826642142 z final -6.4527576113202593788 6.4527576113202593788 xy final -2.696109023424845835e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1224482978358460983 4.1224482978358460983 y final -2.3800770390826642142 2.3800770390826642142 z final -6.4527576113202593788 6.4527576113202593788 xy final -2.696109023424845835e-08 xz final -4.7485654359641875835e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1224482978358460983 4.1224482978358460983 y final -2.3800770390826642142 2.3800770390826642142 z final -6.4527576113202593788 6.4527576113202593788 xy final -2.696109023424845835e-08 xz final -4.7485654359641875835e-06 yz final -7.6772699438777789147e-09 remap Changing box ... triclinic box = (-4.1224483 -2.3794828 -6.4511464) to (4.1224483 2.3794828 6.4511464) with tilt (-2.6954358e-08 -4.7473798e-06 -7.675353e-09) triclinic box = (-4.1224483 -2.380077 -6.4511464) to (4.1224483 2.380077 6.4511464) with tilt (-2.6954358e-08 -4.7473798e-06 -7.675353e-09) triclinic box = (-4.1224483 -2.380077 -6.4527576) to (4.1224483 2.380077 6.4527576) with tilt (-2.6954358e-08 -4.7473798e-06 -7.675353e-09) triclinic box = (-4.1224483 -2.380077 -6.4527576) to (4.1224483 2.380077 6.4527576) with tilt (-2.696109e-08 -4.7473798e-06 -7.675353e-09) triclinic box = (-4.1224483 -2.380077 -6.4527576) to (4.1224483 2.380077 6.4527576) with tilt (-2.696109e-08 -4.7485654e-06 -7.675353e-09) triclinic box = (-4.1224483 -2.380077 -6.4527576) to (4.1224483 2.380077 6.4527576) with tilt (-2.696109e-08 -4.7485654e-06 -7.6772699e-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) = 0.3057286 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025273991 estimated relative force accuracy = 7.6111874e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.013742448 -10.308825 -23385.243 -23363.46 -5176.2599 0.010911775 -0.58040918 0.001135207 -237.72714 -23079.44 -23057.942 -5108.5714 0.010769084 -0.57281933 0.0011203622 Loop time of 7.91e-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 | | 7.91e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41172 ave 41172 max 41172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41172 Ave neighs/atom = 686.2 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 -4.1234776232535335083 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1234776232535335083 4.1234776232535335083 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1234776232535335083 4.1234776232535335083 y final -2.3806713154969174617 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1234776232535335083 4.1234776232535335083 y final -2.3806713154969174617 2.3806713154969174617 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1234776232535335083 4.1234776232535335083 y final -2.3806713154969174617 2.3806713154969174617 z final -6.4543687867537986591 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1234776232535335083 4.1234776232535335083 y final -2.3806713154969174617 2.3806713154969174617 z final -6.4543687867537986591 6.4543687867537986591 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1234776232535335083 4.1234776232535335083 y final -2.3806713154969174617 2.3806713154969174617 z final -6.4543687867537986591 6.4543687867537986591 xy final -2.6967822091984853013e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1234776232535335083 4.1234776232535335083 y final -2.3806713154969174617 2.3806713154969174617 z final -6.4543687867537986591 6.4543687867537986591 xy final -2.6967822091984853013e-08 xz final -4.7497510952490725589e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1234776232535335083 4.1234776232535335083 y final -2.3806713154969174617 2.3806713154969174617 z final -6.4543687867537986591 6.4543687867537986591 xy final -2.6967822091984853013e-08 xz final -4.7497510952490725589e-06 yz final -7.6791868652120810687e-09 remap Changing box ... triclinic box = (-4.1234776 -2.380077 -6.4527576) to (4.1234776 2.380077 6.4527576) with tilt (-2.696109e-08 -4.7485654e-06 -7.6772699e-09) triclinic box = (-4.1234776 -2.3806713 -6.4527576) to (4.1234776 2.3806713 6.4527576) with tilt (-2.696109e-08 -4.7485654e-06 -7.6772699e-09) triclinic box = (-4.1234776 -2.3806713 -6.4543688) to (4.1234776 2.3806713 6.4543688) with tilt (-2.696109e-08 -4.7485654e-06 -7.6772699e-09) triclinic box = (-4.1234776 -2.3806713 -6.4543688) to (4.1234776 2.3806713 6.4543688) with tilt (-2.6967822e-08 -4.7485654e-06 -7.6772699e-09) triclinic box = (-4.1234776 -2.3806713 -6.4543688) to (4.1234776 2.3806713 6.4543688) with tilt (-2.6967822e-08 -4.7497511e-06 -7.6772699e-09) triclinic box = (-4.1234776 -2.3806713 -6.4543688) to (4.1234776 2.3806713 6.4543688) with tilt (-2.6967822e-08 -4.7497511e-06 -7.6791869e-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) = 0.30571661 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025287477 estimated relative force accuracy = 7.6152485e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.016030186 -10.308749 -25504.074 -25482.304 -7072.3514 0.0087527355 -0.59625676 0.00075123907 -237.72541 -25170.564 -25149.079 -6979.8682 0.0086382783 -0.58845967 0.00074141532 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41172 ave 41172 max 41172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41172 Ave neighs/atom = 686.2 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 -4.124506948671219142 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.124506948671219142 4.124506948671219142 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.124506948671219142 4.124506948671219142 y final -2.3812655919111698211 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.124506948671219142 4.124506948671219142 y final -2.3812655919111698211 2.3812655919111698211 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.124506948671219142 4.124506948671219142 y final -2.3812655919111698211 2.3812655919111698211 z final -6.4559799621873352748 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.124506948671219142 4.124506948671219142 y final -2.3812655919111698211 2.3812655919111698211 z final -6.4559799621873352748 6.4559799621873352748 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.124506948671219142 4.124506948671219142 y final -2.3812655919111698211 2.3812655919111698211 z final -6.4559799621873352748 6.4559799621873352748 xy final -2.6974553949721241058e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.124506948671219142 4.124506948671219142 y final -2.3812655919111698211 2.3812655919111698211 z final -6.4559799621873352748 6.4559799621873352748 xy final -2.6974553949721241058e-08 xz final -4.7509367545339566873e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.124506948671219142 4.124506948671219142 y final -2.3812655919111698211 2.3812655919111698211 z final -6.4559799621873352748 6.4559799621873352748 xy final -2.6974553949721241058e-08 xz final -4.7509367545339566873e-06 yz final -7.6811037865463815682e-09 remap Changing box ... triclinic box = (-4.1245069 -2.3806713 -6.4543688) to (4.1245069 2.3806713 6.4543688) with tilt (-2.6967822e-08 -4.7497511e-06 -7.6791869e-09) triclinic box = (-4.1245069 -2.3812656 -6.4543688) to (4.1245069 2.3812656 6.4543688) with tilt (-2.6967822e-08 -4.7497511e-06 -7.6791869e-09) triclinic box = (-4.1245069 -2.3812656 -6.45598) to (4.1245069 2.3812656 6.45598) with tilt (-2.6967822e-08 -4.7497511e-06 -7.6791869e-09) triclinic box = (-4.1245069 -2.3812656 -6.45598) to (4.1245069 2.3812656 6.45598) with tilt (-2.6974554e-08 -4.7497511e-06 -7.6791869e-09) triclinic box = (-4.1245069 -2.3812656 -6.45598) to (4.1245069 2.3812656 6.45598) with tilt (-2.6974554e-08 -4.7509368e-06 -7.6791869e-09) triclinic box = (-4.1245069 -2.3812656 -6.45598) to (4.1245069 2.3812656 6.45598) with tilt (-2.6974554e-08 -4.7509368e-06 -7.6811038e-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) = 0.30570461 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025300975 estimated relative force accuracy = 7.6193135e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.018310411 -10.308671 -27612.688 -27591.023 -8959.8185 0.0098699122 -0.60414811 -0.0036459647 -237.72361 -27251.604 -27230.222 -8842.6534 0.0097408459 -0.59624782 -0.0035982874 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41172 ave 41172 max 41172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41172 Ave neighs/atom = 686.2 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 -4.125536274088906552 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.125536274088906552 4.125536274088906552 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.125536274088906552 4.125536274088906552 y final -2.3818598683254230686 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.125536274088906552 4.125536274088906552 y final -2.3818598683254230686 2.3818598683254230686 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.125536274088906552 4.125536274088906552 y final -2.3818598683254230686 2.3818598683254230686 z final -6.4575911376208745551 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.125536274088906552 4.125536274088906552 y final -2.3818598683254230686 2.3818598683254230686 z final -6.4575911376208745551 6.4575911376208745551 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.125536274088906552 4.125536274088906552 y final -2.3818598683254230686 2.3818598683254230686 z final -6.4575911376208745551 6.4575911376208745551 xy final -2.6981285807457635721e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.125536274088906552 4.125536274088906552 y final -2.3818598683254230686 2.3818598683254230686 z final -6.4575911376208745551 6.4575911376208745551 xy final -2.6981285807457635721e-08 xz final -4.7521224138188425097e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.125536274088906552 4.125536274088906552 y final -2.3818598683254230686 2.3818598683254230686 z final -6.4575911376208745551 6.4575911376208745551 xy final -2.6981285807457635721e-08 xz final -4.7521224138188425097e-06 yz final -7.6830207078806837221e-09 remap Changing box ... triclinic box = (-4.1255363 -2.3812656 -6.45598) to (4.1255363 2.3812656 6.45598) with tilt (-2.6974554e-08 -4.7509368e-06 -7.6811038e-09) triclinic box = (-4.1255363 -2.3818599 -6.45598) to (4.1255363 2.3818599 6.45598) with tilt (-2.6974554e-08 -4.7509368e-06 -7.6811038e-09) triclinic box = (-4.1255363 -2.3818599 -6.4575911) to (4.1255363 2.3818599 6.4575911) with tilt (-2.6974554e-08 -4.7509368e-06 -7.6811038e-09) triclinic box = (-4.1255363 -2.3818599 -6.4575911) to (4.1255363 2.3818599 6.4575911) with tilt (-2.6981286e-08 -4.7509368e-06 -7.6811038e-09) triclinic box = (-4.1255363 -2.3818599 -6.4575911) to (4.1255363 2.3818599 6.4575911) with tilt (-2.6981286e-08 -4.7521224e-06 -7.6811038e-09) triclinic box = (-4.1255363 -2.3818599 -6.4575911) to (4.1255363 2.3818599 6.4575911) with tilt (-2.6981286e-08 -4.7521224e-06 -7.6830207e-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) = 0.30569262 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025314487 estimated relative force accuracy = 7.6233824e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.02058263 -10.308576 -29708.687 -29687.084 -10834.271 0.0086443425 -0.60361325 -0.0017977913 -237.72141 -29320.195 -29298.874 -10692.594 0.0085313028 -0.59571996 -0.0017742821 Loop time of 7.92e-07 on 1 procs for 0 steps with 60 atoms 126.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.92e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41172 ave 41172 max 41172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41172 Ave neighs/atom = 686.2 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 -4.1265655995065939621 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1265655995065939621 4.1265655995065939621 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1265655995065939621 4.1265655995065939621 y final -2.382454144739675872 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1265655995065939621 4.1265655995065939621 y final -2.382454144739675872 2.382454144739675872 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1265655995065939621 4.1265655995065939621 y final -2.382454144739675872 2.382454144739675872 z final -6.4592023130544129472 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1265655995065939621 4.1265655995065939621 y final -2.382454144739675872 2.382454144739675872 z final -6.4592023130544129472 6.4592023130544129472 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1265655995065939621 4.1265655995065939621 y final -2.382454144739675872 2.382454144739675872 z final -6.4592023130544129472 6.4592023130544129472 xy final -2.6988017665194027075e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1265655995065939621 4.1265655995065939621 y final -2.382454144739675872 2.382454144739675872 z final -6.4592023130544129472 6.4592023130544129472 xy final -2.6988017665194027075e-08 xz final -4.7533080731037274851e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1265655995065939621 4.1265655995065939621 y final -2.382454144739675872 2.382454144739675872 z final -6.4592023130544129472 6.4592023130544129472 xy final -2.6988017665194027075e-08 xz final -4.7533080731037274851e-06 yz final -7.6849376292149858761e-09 remap Changing box ... triclinic box = (-4.1265656 -2.3818599 -6.4575911) to (4.1265656 2.3818599 6.4575911) with tilt (-2.6981286e-08 -4.7521224e-06 -7.6830207e-09) triclinic box = (-4.1265656 -2.3824541 -6.4575911) to (4.1265656 2.3824541 6.4575911) with tilt (-2.6981286e-08 -4.7521224e-06 -7.6830207e-09) triclinic box = (-4.1265656 -2.3824541 -6.4592023) to (4.1265656 2.3824541 6.4592023) with tilt (-2.6981286e-08 -4.7521224e-06 -7.6830207e-09) triclinic box = (-4.1265656 -2.3824541 -6.4592023) to (4.1265656 2.3824541 6.4592023) with tilt (-2.6988018e-08 -4.7521224e-06 -7.6830207e-09) triclinic box = (-4.1265656 -2.3824541 -6.4592023) to (4.1265656 2.3824541 6.4592023) with tilt (-2.6988018e-08 -4.7533081e-06 -7.6830207e-09) triclinic box = (-4.1265656 -2.3824541 -6.4592023) to (4.1265656 2.3824541 6.4592023) with tilt (-2.6988018e-08 -4.7533081e-06 -7.6849376e-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) = 0.30568063 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025328011 estimated relative force accuracy = 7.6274554e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.022840435 -10.308478 -31795.626 -31774.077 -12701.368 0.0084126137 -0.62748442 0.0065250292 -237.71915 -31379.843 -31358.576 -12535.275 0.0083026042 -0.61927897 0.0064397032 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41028 ave 41028 max 41028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41028 Ave neighs/atom = 683.8 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 -4.1275949249242795958 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1275949249242795958 4.1275949249242795958 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1275949249242795958 4.1275949249242795958 y final -2.3830484211539286754 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1275949249242795958 4.1275949249242795958 y final -2.3830484211539286754 2.3830484211539286754 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1275949249242795958 4.1275949249242795958 y final -2.3830484211539286754 2.3830484211539286754 z final -6.4608134884879504511 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1275949249242795958 4.1275949249242795958 y final -2.3830484211539286754 2.3830484211539286754 z final -6.4608134884879504511 6.4608134884879504511 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1275949249242795958 4.1275949249242795958 y final -2.3830484211539286754 2.3830484211539286754 z final -6.4608134884879504511 6.4608134884879504511 xy final -2.699474952293041512e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1275949249242795958 4.1275949249242795958 y final -2.3830484211539286754 2.3830484211539286754 z final -6.4608134884879504511 6.4608134884879504511 xy final -2.699474952293041512e-08 xz final -4.7544937323886116135e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1275949249242795958 4.1275949249242795958 y final -2.3830484211539286754 2.3830484211539286754 z final -6.4608134884879504511 6.4608134884879504511 xy final -2.699474952293041512e-08 xz final -4.7544937323886116135e-06 yz final -7.6868545505492863756e-09 remap Changing box ... triclinic box = (-4.1275949 -2.3824541 -6.4592023) to (4.1275949 2.3824541 6.4592023) with tilt (-2.6988018e-08 -4.7533081e-06 -7.6849376e-09) triclinic box = (-4.1275949 -2.3830484 -6.4592023) to (4.1275949 2.3830484 6.4592023) with tilt (-2.6988018e-08 -4.7533081e-06 -7.6849376e-09) triclinic box = (-4.1275949 -2.3830484 -6.4608135) to (4.1275949 2.3830484 6.4608135) with tilt (-2.6988018e-08 -4.7533081e-06 -7.6849376e-09) triclinic box = (-4.1275949 -2.3830484 -6.4608135) to (4.1275949 2.3830484 6.4608135) with tilt (-2.699475e-08 -4.7533081e-06 -7.6849376e-09) triclinic box = (-4.1275949 -2.3830484 -6.4608135) to (4.1275949 2.3830484 6.4608135) with tilt (-2.699475e-08 -4.7544937e-06 -7.6849376e-09) triclinic box = (-4.1275949 -2.3830484 -6.4608135) to (4.1275949 2.3830484 6.4608135) with tilt (-2.699475e-08 -4.7544937e-06 -7.6868546e-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) = 0.30566864 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025341549 estimated relative force accuracy = 7.6315322e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.025096988 -10.308379 -33874.6 -33853.092 -14559.766 0.0006959091 -0.63860805 -0.00018371546 -237.71687 -33431.631 -33410.404 -14369.372 0.00068680888 -0.63025714 -0.00018131306 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40956 ave 40956 max 40956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40956 Ave neighs/atom = 682.6 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 -4.1286242503419670058 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1286242503419670058 4.1286242503419670058 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1286242503419670058 4.1286242503419670058 y final -2.3836426975681814788 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1286242503419670058 4.1286242503419670058 y final -2.3836426975681814788 2.3836426975681814788 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1286242503419670058 4.1286242503419670058 y final -2.3836426975681814788 2.3836426975681814788 z final -6.4624246639214888432 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1286242503419670058 4.1286242503419670058 y final -2.3836426975681814788 2.3836426975681814788 z final -6.4624246639214888432 6.4624246639214888432 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1286242503419670058 4.1286242503419670058 y final -2.3836426975681814788 2.3836426975681814788 z final -6.4624246639214888432 6.4624246639214888432 xy final -2.7001481380666809783e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1286242503419670058 4.1286242503419670058 y final -2.3836426975681814788 2.3836426975681814788 z final -6.4624246639214888432 6.4624246639214888432 xy final -2.7001481380666809783e-08 xz final -4.7556793916734974359e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1286242503419670058 4.1286242503419670058 y final -2.3836426975681814788 2.3836426975681814788 z final -6.4624246639214888432 6.4624246639214888432 xy final -2.7001481380666809783e-08 xz final -4.7556793916734974359e-06 yz final -7.6887714718835885295e-09 remap Changing box ... triclinic box = (-4.1286243 -2.3830484 -6.4608135) to (4.1286243 2.3830484 6.4608135) with tilt (-2.699475e-08 -4.7544937e-06 -7.6868546e-09) triclinic box = (-4.1286243 -2.3836427 -6.4608135) to (4.1286243 2.3836427 6.4608135) with tilt (-2.699475e-08 -4.7544937e-06 -7.6868546e-09) triclinic box = (-4.1286243 -2.3836427 -6.4624247) to (4.1286243 2.3836427 6.4624247) with tilt (-2.699475e-08 -4.7544937e-06 -7.6868546e-09) triclinic box = (-4.1286243 -2.3836427 -6.4624247) to (4.1286243 2.3836427 6.4624247) with tilt (-2.7001481e-08 -4.7544937e-06 -7.6868546e-09) triclinic box = (-4.1286243 -2.3836427 -6.4624247) to (4.1286243 2.3836427 6.4624247) with tilt (-2.7001481e-08 -4.7556794e-06 -7.6868546e-09) triclinic box = (-4.1286243 -2.3836427 -6.4624247) to (4.1286243 2.3836427 6.4624247) with tilt (-2.7001481e-08 -4.7556794e-06 -7.6887715e-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) = 0.30565665 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.000253551 estimated relative force accuracy = 7.635613e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.027340581 -10.308259 -35936.78 -35915.362 -16407.483 0.0043694854 -0.64713787 -0.00062925971 -237.7141 -35466.845 -35445.707 -16192.927 0.0043123468 -0.63867542 -0.00062103105 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40812 ave 40812 max 40812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40812 Ave neighs/atom = 680.2 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 -4.1296535757596535277 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1296535757596535277 4.1296535757596535277 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1296535757596535277 4.1296535757596535277 y final -2.3842369739824342822 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1296535757596535277 4.1296535757596535277 y final -2.3842369739824342822 2.3842369739824342822 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1296535757596535277 4.1296535757596535277 y final -2.3842369739824342822 2.3842369739824342822 z final -6.4640358393550263472 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1296535757596535277 4.1296535757596535277 y final -2.3842369739824342822 2.3842369739824342822 z final -6.4640358393550263472 6.4640358393550263472 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1296535757596535277 4.1296535757596535277 y final -2.3842369739824342822 2.3842369739824342822 z final -6.4640358393550263472 6.4640358393550263472 xy final -2.7008213238403197828e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1296535757596535277 4.1296535757596535277 y final -2.3842369739824342822 2.3842369739824342822 z final -6.4640358393550263472 6.4640358393550263472 xy final -2.7008213238403197828e-08 xz final -4.7568650509583815643e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1296535757596535277 4.1296535757596535277 y final -2.3842369739824342822 2.3842369739824342822 z final -6.4640358393550263472 6.4640358393550263472 xy final -2.7008213238403197828e-08 xz final -4.7568650509583815643e-06 yz final -7.6906883932178890291e-09 remap Changing box ... triclinic box = (-4.1296536 -2.3836427 -6.4624247) to (4.1296536 2.3836427 6.4624247) with tilt (-2.7001481e-08 -4.7556794e-06 -7.6887715e-09) triclinic box = (-4.1296536 -2.384237 -6.4624247) to (4.1296536 2.384237 6.4624247) with tilt (-2.7001481e-08 -4.7556794e-06 -7.6887715e-09) triclinic box = (-4.1296536 -2.384237 -6.4640358) to (4.1296536 2.384237 6.4640358) with tilt (-2.7001481e-08 -4.7556794e-06 -7.6887715e-09) triclinic box = (-4.1296536 -2.384237 -6.4640358) to (4.1296536 2.384237 6.4640358) with tilt (-2.7008213e-08 -4.7556794e-06 -7.6887715e-09) triclinic box = (-4.1296536 -2.384237 -6.4640358) to (4.1296536 2.384237 6.4640358) with tilt (-2.7008213e-08 -4.7568651e-06 -7.6887715e-09) triclinic box = (-4.1296536 -2.384237 -6.4640358) to (4.1296536 2.384237 6.4640358) with tilt (-2.7008213e-08 -4.7568651e-06 -7.6906884e-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) = 0.30564466 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025368664 estimated relative force accuracy = 7.6396977e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.029573711 -10.308141 -37991.651 -37970.269 -18246.806 0.013808814 -0.64517185 0.0011920829 -237.71138 -37494.844 -37473.742 -18008.198 0.01362824 -0.63673511 0.0011764943 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40812 ave 40812 max 40812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40812 Ave neighs/atom = 680.2 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 -4.1306829011773409377 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1306829011773409377 4.1306829011773409377 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1306829011773409377 4.1306829011773409377 y final -2.3848312503966870857 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1306829011773409377 4.1306829011773409377 y final -2.3848312503966870857 2.3848312503966870857 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1306829011773409377 4.1306829011773409377 y final -2.3848312503966870857 2.3848312503966870857 z final -6.4656470147885647393 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1306829011773409377 4.1306829011773409377 y final -2.3848312503966870857 2.3848312503966870857 z final -6.4656470147885647393 6.4656470147885647393 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1306829011773409377 4.1306829011773409377 y final -2.3848312503966870857 2.3848312503966870857 z final -6.4656470147885647393 6.4656470147885647393 xy final -2.7014945096139592491e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1306829011773409377 4.1306829011773409377 y final -2.3848312503966870857 2.3848312503966870857 z final -6.4656470147885647393 6.4656470147885647393 xy final -2.7014945096139592491e-08 xz final -4.7580507102432665397e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1306829011773409377 4.1306829011773409377 y final -2.3848312503966870857 2.3848312503966870857 z final -6.4656470147885647393 6.4656470147885647393 xy final -2.7014945096139592491e-08 xz final -4.7580507102432665397e-06 yz final -7.692605314552191183e-09 remap Changing box ... triclinic box = (-4.1306829 -2.384237 -6.4640358) to (4.1306829 2.384237 6.4640358) with tilt (-2.7008213e-08 -4.7568651e-06 -7.6906884e-09) triclinic box = (-4.1306829 -2.3848313 -6.4640358) to (4.1306829 2.3848313 6.4640358) with tilt (-2.7008213e-08 -4.7568651e-06 -7.6906884e-09) triclinic box = (-4.1306829 -2.3848313 -6.465647) to (4.1306829 2.3848313 6.465647) with tilt (-2.7008213e-08 -4.7568651e-06 -7.6906884e-09) triclinic box = (-4.1306829 -2.3848313 -6.465647) to (4.1306829 2.3848313 6.465647) with tilt (-2.7014945e-08 -4.7568651e-06 -7.6906884e-09) triclinic box = (-4.1306829 -2.3848313 -6.465647) to (4.1306829 2.3848313 6.465647) with tilt (-2.7014945e-08 -4.7580507e-06 -7.6906884e-09) triclinic box = (-4.1306829 -2.3848313 -6.465647) to (4.1306829 2.3848313 6.465647) with tilt (-2.7014945e-08 -4.7580507e-06 -7.6926053e-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) = 0.30563268 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.0002538224 estimated relative force accuracy = 7.6437863e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.031801652 -10.308016 -40036.9 -40015.542 -20075.796 0.0098911779 -0.65794965 0.0022660756 -237.70849 -39513.349 -39492.27 -19813.27 0.0097618336 -0.64934582 0.0022364427 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40812 ave 40812 max 40812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40812 Ave neighs/atom = 680.2 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 -4.1317122265950274596 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1317122265950274596 4.1317122265950274596 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1317122265950274596 4.1317122265950274596 y final -2.3854255268109403332 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1317122265950274596 4.1317122265950274596 y final -2.3854255268109403332 2.3854255268109403332 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1317122265950274596 4.1317122265950274596 y final -2.3854255268109403332 2.3854255268109403332 z final -6.4672581902221031314 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1317122265950274596 4.1317122265950274596 y final -2.3854255268109403332 2.3854255268109403332 z final -6.4672581902221031314 6.4672581902221031314 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1317122265950274596 4.1317122265950274596 y final -2.3854255268109403332 2.3854255268109403332 z final -6.4672581902221031314 6.4672581902221031314 xy final -2.7021676953875987154e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1317122265950274596 4.1317122265950274596 y final -2.3854255268109403332 2.3854255268109403332 z final -6.4672581902221031314 6.4672581902221031314 xy final -2.7021676953875987154e-08 xz final -4.7592363695281523621e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1317122265950274596 4.1317122265950274596 y final -2.3854255268109403332 2.3854255268109403332 z final -6.4672581902221031314 6.4672581902221031314 xy final -2.7021676953875987154e-08 xz final -4.7592363695281523621e-06 yz final -7.6945222358864933369e-09 remap Changing box ... triclinic box = (-4.1317122 -2.3848313 -6.465647) to (4.1317122 2.3848313 6.465647) with tilt (-2.7014945e-08 -4.7580507e-06 -7.6926053e-09) triclinic box = (-4.1317122 -2.3854255 -6.465647) to (4.1317122 2.3854255 6.465647) with tilt (-2.7014945e-08 -4.7580507e-06 -7.6926053e-09) triclinic box = (-4.1317122 -2.3854255 -6.4672582) to (4.1317122 2.3854255 6.4672582) with tilt (-2.7014945e-08 -4.7580507e-06 -7.6926053e-09) triclinic box = (-4.1317122 -2.3854255 -6.4672582) to (4.1317122 2.3854255 6.4672582) with tilt (-2.7021677e-08 -4.7580507e-06 -7.6926053e-09) triclinic box = (-4.1317122 -2.3854255 -6.4672582) to (4.1317122 2.3854255 6.4672582) with tilt (-2.7021677e-08 -4.7592364e-06 -7.6926053e-09) triclinic box = (-4.1317122 -2.3854255 -6.4672582) to (4.1317122 2.3854255 6.4672582) with tilt (-2.7021677e-08 -4.7592364e-06 -7.6945222e-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) = 0.30562069 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.0002539583 estimated relative force accuracy = 7.6478789e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.034017613 -10.307879 -42070.86 -42049.64 -21896.668 -0.00058643626 -0.68757473 -0.0067314258 -237.70535 -41520.711 -41499.768 -21610.331 -0.00057876759 -0.6785835 -0.0066434008 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40704 ave 40704 max 40704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40704 Ave neighs/atom = 678.4 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 -4.1327415520127139814 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1327415520127139814 4.1327415520127139814 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1327415520127139814 4.1327415520127139814 y final -2.3860198032251926925 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1327415520127139814 4.1327415520127139814 y final -2.3860198032251926925 2.3860198032251926925 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1327415520127139814 4.1327415520127139814 y final -2.3860198032251926925 2.3860198032251926925 z final -6.4688693656556406353 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1327415520127139814 4.1327415520127139814 y final -2.3860198032251926925 2.3860198032251926925 z final -6.4688693656556406353 6.4688693656556406353 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1327415520127139814 4.1327415520127139814 y final -2.3860198032251926925 2.3860198032251926925 z final -6.4688693656556406353 6.4688693656556406353 xy final -2.7028408811612375199e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1327415520127139814 4.1327415520127139814 y final -2.3860198032251926925 2.3860198032251926925 z final -6.4688693656556406353 6.4688693656556406353 xy final -2.7028408811612375199e-08 xz final -4.7604220288130364905e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1327415520127139814 4.1327415520127139814 y final -2.3860198032251926925 2.3860198032251926925 z final -6.4688693656556406353 6.4688693656556406353 xy final -2.7028408811612375199e-08 xz final -4.7604220288130364905e-06 yz final -7.6964391572207938365e-09 remap Changing box ... triclinic box = (-4.1327416 -2.3854255 -6.4672582) to (4.1327416 2.3854255 6.4672582) with tilt (-2.7021677e-08 -4.7592364e-06 -7.6945222e-09) triclinic box = (-4.1327416 -2.3860198 -6.4672582) to (4.1327416 2.3860198 6.4672582) with tilt (-2.7021677e-08 -4.7592364e-06 -7.6945222e-09) triclinic box = (-4.1327416 -2.3860198 -6.4688694) to (4.1327416 2.3860198 6.4688694) with tilt (-2.7021677e-08 -4.7592364e-06 -7.6945222e-09) triclinic box = (-4.1327416 -2.3860198 -6.4688694) to (4.1327416 2.3860198 6.4688694) with tilt (-2.7028409e-08 -4.7592364e-06 -7.6945222e-09) triclinic box = (-4.1327416 -2.3860198 -6.4688694) to (4.1327416 2.3860198 6.4688694) with tilt (-2.7028409e-08 -4.760422e-06 -7.6945222e-09) triclinic box = (-4.1327416 -2.3860198 -6.4688694) to (4.1327416 2.3860198 6.4688694) with tilt (-2.7028409e-08 -4.760422e-06 -7.6964392e-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) = 0.30560871 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025409433 estimated relative force accuracy = 7.6519754e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.036224008 -10.307731 -44092.875 -44071.674 -23707.343 0.016258591 -0.67728361 0.002587634 -237.70193 -43516.284 -43495.361 -23397.328 0.016045982 -0.66842695 0.0025537962 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40632 ave 40632 max 40632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40632 Ave neighs/atom = 677.2 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 -4.1337708774304013915 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1337708774304013915 4.1337708774304013915 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1337708774304013915 4.1337708774304013915 y final -2.38661407963944594 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1337708774304013915 4.1337708774304013915 y final -2.38661407963944594 2.38661407963944594 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1337708774304013915 4.1337708774304013915 y final -2.38661407963944594 2.38661407963944594 z final -6.4704805410891799156 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1337708774304013915 4.1337708774304013915 y final -2.38661407963944594 2.38661407963944594 z final -6.4704805410891799156 6.4704805410891799156 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1337708774304013915 4.1337708774304013915 y final -2.38661407963944594 2.38661407963944594 z final -6.4704805410891799156 6.4704805410891799156 xy final -2.7035140669348766554e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1337708774304013915 4.1337708774304013915 y final -2.38661407963944594 2.38661407963944594 z final -6.4704805410891799156 6.4704805410891799156 xy final -2.7035140669348766554e-08 xz final -4.7616076880979214659e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1337708774304013915 4.1337708774304013915 y final -2.38661407963944594 2.38661407963944594 z final -6.4704805410891799156 6.4704805410891799156 xy final -2.7035140669348766554e-08 xz final -4.7616076880979214659e-06 yz final -7.6983560785550959904e-09 remap Changing box ... triclinic box = (-4.1337709 -2.3860198 -6.4688694) to (4.1337709 2.3860198 6.4688694) with tilt (-2.7028409e-08 -4.760422e-06 -7.6964392e-09) triclinic box = (-4.1337709 -2.3866141 -6.4688694) to (4.1337709 2.3866141 6.4688694) with tilt (-2.7028409e-08 -4.760422e-06 -7.6964392e-09) triclinic box = (-4.1337709 -2.3866141 -6.4704805) to (4.1337709 2.3866141 6.4704805) with tilt (-2.7028409e-08 -4.760422e-06 -7.6964392e-09) triclinic box = (-4.1337709 -2.3866141 -6.4704805) to (4.1337709 2.3866141 6.4704805) with tilt (-2.7035141e-08 -4.760422e-06 -7.6964392e-09) triclinic box = (-4.1337709 -2.3866141 -6.4704805) to (4.1337709 2.3866141 6.4704805) with tilt (-2.7035141e-08 -4.7616077e-06 -7.6964392e-09) triclinic box = (-4.1337709 -2.3866141 -6.4704805) to (4.1337709 2.3866141 6.4704805) with tilt (-2.7035141e-08 -4.7616077e-06 -7.6983561e-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) = 0.30559672 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.0002542305 estimated relative force accuracy = 7.6560759e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.038422812 -10.307581 -46105.956 -46084.758 -25508.508 0.0028733544 -0.69212963 -0.0050382024 -237.69847 -45503.041 -45482.12 -25174.94 0.0028357803 -0.68307884 -0.0049723192 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40632 ave 40632 max 40632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40632 Ave neighs/atom = 677.2 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 -4.1348002028480888015 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1348002028480888015 4.1348002028480888015 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1348002028480888015 4.1348002028480888015 y final -2.3872083560536987434 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1348002028480888015 4.1348002028480888015 y final -2.3872083560536987434 2.3872083560536987434 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1348002028480888015 4.1348002028480888015 y final -2.3872083560536987434 2.3872083560536987434 z final -6.4720917165227183077 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1348002028480888015 4.1348002028480888015 y final -2.3872083560536987434 2.3872083560536987434 z final -6.4720917165227183077 6.4720917165227183077 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1348002028480888015 4.1348002028480888015 y final -2.3872083560536987434 2.3872083560536987434 z final -6.4720917165227183077 6.4720917165227183077 xy final -2.7041872527085161216e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1348002028480888015 4.1348002028480888015 y final -2.3872083560536987434 2.3872083560536987434 z final -6.4720917165227183077 6.4720917165227183077 xy final -2.7041872527085161216e-08 xz final -4.7627933473828072884e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1348002028480888015 4.1348002028480888015 y final -2.3872083560536987434 2.3872083560536987434 z final -6.4720917165227183077 6.4720917165227183077 xy final -2.7041872527085161216e-08 xz final -4.7627933473828072884e-06 yz final -7.7002729998893981443e-09 remap Changing box ... triclinic box = (-4.1348002 -2.3866141 -6.4704805) to (4.1348002 2.3866141 6.4704805) with tilt (-2.7035141e-08 -4.7616077e-06 -7.6983561e-09) triclinic box = (-4.1348002 -2.3872084 -6.4704805) to (4.1348002 2.3872084 6.4704805) with tilt (-2.7035141e-08 -4.7616077e-06 -7.6983561e-09) triclinic box = (-4.1348002 -2.3872084 -6.4720917) to (4.1348002 2.3872084 6.4720917) with tilt (-2.7035141e-08 -4.7616077e-06 -7.6983561e-09) triclinic box = (-4.1348002 -2.3872084 -6.4720917) to (4.1348002 2.3872084 6.4720917) with tilt (-2.7041873e-08 -4.7616077e-06 -7.6983561e-09) triclinic box = (-4.1348002 -2.3872084 -6.4720917) to (4.1348002 2.3872084 6.4720917) with tilt (-2.7041873e-08 -4.7627933e-06 -7.6983561e-09) triclinic box = (-4.1348002 -2.3872084 -6.4720917) to (4.1348002 2.3872084 6.4720917) with tilt (-2.7041873e-08 -4.7627933e-06 -7.700273e-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) = 0.30558474 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025436679 estimated relative force accuracy = 7.6601802e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.040615411 -10.307426 -48108.854 -48087.785 -27300.732 0.0067878304 -0.70828934 -0.00054029931 -237.69488 -47479.748 -47458.954 -26943.727 0.0066990678 -0.69902723 -0.00053323396 Loop time of 7.92e-07 on 1 procs for 0 steps with 60 atoms 126.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.92e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40380 ave 40380 max 40380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40380 Ave neighs/atom = 673 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 -4.1358295282657744352 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1358295282657744352 4.1358295282657744352 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1358295282657744352 4.1358295282657744352 y final -2.3878026324679515469 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1358295282657744352 4.1358295282657744352 y final -2.3878026324679515469 2.3878026324679515469 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1358295282657744352 4.1358295282657744352 y final -2.3878026324679515469 2.3878026324679515469 z final -6.4737028919562558116 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1358295282657744352 4.1358295282657744352 y final -2.3878026324679515469 2.3878026324679515469 z final -6.4737028919562558116 6.4737028919562558116 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1358295282657744352 4.1358295282657744352 y final -2.3878026324679515469 2.3878026324679515469 z final -6.4737028919562558116 6.4737028919562558116 xy final -2.7048604384821549262e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1358295282657744352 4.1358295282657744352 y final -2.3878026324679515469 2.3878026324679515469 z final -6.4737028919562558116 6.4737028919562558116 xy final -2.7048604384821549262e-08 xz final -4.7639790066676914167e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1358295282657744352 4.1358295282657744352 y final -2.3878026324679515469 2.3878026324679515469 z final -6.4737028919562558116 6.4737028919562558116 xy final -2.7048604384821549262e-08 xz final -4.7639790066676914167e-06 yz final -7.7021899212236986439e-09 remap Changing box ... triclinic box = (-4.1358295 -2.3872084 -6.4720917) to (4.1358295 2.3872084 6.4720917) with tilt (-2.7041873e-08 -4.7627933e-06 -7.700273e-09) triclinic box = (-4.1358295 -2.3878026 -6.4720917) to (4.1358295 2.3878026 6.4720917) with tilt (-2.7041873e-08 -4.7627933e-06 -7.700273e-09) triclinic box = (-4.1358295 -2.3878026 -6.4737029) to (4.1358295 2.3878026 6.4737029) with tilt (-2.7041873e-08 -4.7627933e-06 -7.700273e-09) triclinic box = (-4.1358295 -2.3878026 -6.4737029) to (4.1358295 2.3878026 6.4737029) with tilt (-2.7048604e-08 -4.7627933e-06 -7.700273e-09) triclinic box = (-4.1358295 -2.3878026 -6.4737029) to (4.1358295 2.3878026 6.4737029) with tilt (-2.7048604e-08 -4.763979e-06 -7.700273e-09) triclinic box = (-4.1358295 -2.3878026 -6.4737029) to (4.1358295 2.3878026 6.4737029) with tilt (-2.7048604e-08 -4.763979e-06 -7.7021899e-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) = 0.30557276 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025450321 estimated relative force accuracy = 7.6642885e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.042793742 -10.307252 -50099.447 -50078.424 -29083.272 0.0030296054 -0.71622042 0.0013043289 -237.69088 -49444.31 -49423.561 -28702.958 0.0029899881 -0.7068546 0.0012872726 Loop time of 7.11e-07 on 1 procs for 0 steps with 60 atoms 281.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40272 ave 40272 max 40272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40272 Ave neighs/atom = 671.2 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 -4.1368588536834618452 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1368588536834618452 4.1368588536834618452 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1368588536834618452 4.1368588536834618452 y final -2.3883969088822043503 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1368588536834618452 4.1368588536834618452 y final -2.3883969088822043503 2.3883969088822043503 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1368588536834618452 4.1368588536834618452 y final -2.3883969088822043503 2.3883969088822043503 z final -6.4753140673897942037 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1368588536834618452 4.1368588536834618452 y final -2.3883969088822043503 2.3883969088822043503 z final -6.4753140673897942037 6.4753140673897942037 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1368588536834618452 4.1368588536834618452 y final -2.3883969088822043503 2.3883969088822043503 z final -6.4753140673897942037 6.4753140673897942037 xy final -2.7055336242557943924e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1368588536834618452 4.1368588536834618452 y final -2.3883969088822043503 2.3883969088822043503 z final -6.4753140673897942037 6.4753140673897942037 xy final -2.7055336242557943924e-08 xz final -4.7651646659525763921e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1368588536834618452 4.1368588536834618452 y final -2.3883969088822043503 2.3883969088822043503 z final -6.4753140673897942037 6.4753140673897942037 xy final -2.7055336242557943924e-08 xz final -4.7651646659525763921e-06 yz final -7.7041068425580007978e-09 remap Changing box ... triclinic box = (-4.1368589 -2.3878026 -6.4737029) to (4.1368589 2.3878026 6.4737029) with tilt (-2.7048604e-08 -4.763979e-06 -7.7021899e-09) triclinic box = (-4.1368589 -2.3883969 -6.4737029) to (4.1368589 2.3883969 6.4737029) with tilt (-2.7048604e-08 -4.763979e-06 -7.7021899e-09) triclinic box = (-4.1368589 -2.3883969 -6.4753141) to (4.1368589 2.3883969 6.4753141) with tilt (-2.7048604e-08 -4.763979e-06 -7.7021899e-09) triclinic box = (-4.1368589 -2.3883969 -6.4753141) to (4.1368589 2.3883969 6.4753141) with tilt (-2.7055336e-08 -4.763979e-06 -7.7021899e-09) triclinic box = (-4.1368589 -2.3883969 -6.4753141) to (4.1368589 2.3883969 6.4753141) with tilt (-2.7055336e-08 -4.7651647e-06 -7.7021899e-09) triclinic box = (-4.1368589 -2.3883969 -6.4753141) to (4.1368589 2.3883969 6.4753141) with tilt (-2.7055336e-08 -4.7651647e-06 -7.7041068e-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) = 0.30556078 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025463976 estimated relative force accuracy = 7.6684007e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.044967555 -10.307078 -52080.764 -52059.74 -30856.955 0.0054747459 -0.72027177 0.0034249537 -237.68687 -51399.718 -51378.968 -30453.447 0.0054031541 -0.71085297 0.0033801665 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40272 ave 40272 max 40272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40272 Ave neighs/atom = 671.2 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 -4.1378881791011483671 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1378881791011483671 4.1378881791011483671 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1378881791011483671 4.1378881791011483671 y final -2.3889911852964571537 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1378881791011483671 4.1378881791011483671 y final -2.3889911852964571537 2.3889911852964571537 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1378881791011483671 4.1378881791011483671 y final -2.3889911852964571537 2.3889911852964571537 z final -6.4769252428233317076 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1378881791011483671 4.1378881791011483671 y final -2.3889911852964571537 2.3889911852964571537 z final -6.4769252428233317076 6.4769252428233317076 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1378881791011483671 4.1378881791011483671 y final -2.3889911852964571537 2.3889911852964571537 z final -6.4769252428233317076 6.4769252428233317076 xy final -2.706206810029433197e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1378881791011483671 4.1378881791011483671 y final -2.3889911852964571537 2.3889911852964571537 z final -6.4769252428233317076 6.4769252428233317076 xy final -2.706206810029433197e-08 xz final -4.7663503252374613675e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1378881791011483671 4.1378881791011483671 y final -2.3889911852964571537 2.3889911852964571537 z final -6.4769252428233317076 6.4769252428233317076 xy final -2.706206810029433197e-08 xz final -4.7663503252374613675e-06 yz final -7.7060237638923012974e-09 remap Changing box ... triclinic box = (-4.1378882 -2.3883969 -6.4753141) to (4.1378882 2.3883969 6.4753141) with tilt (-2.7055336e-08 -4.7651647e-06 -7.7041068e-09) triclinic box = (-4.1378882 -2.3889912 -6.4753141) to (4.1378882 2.3889912 6.4753141) with tilt (-2.7055336e-08 -4.7651647e-06 -7.7041068e-09) triclinic box = (-4.1378882 -2.3889912 -6.4769252) to (4.1378882 2.3889912 6.4769252) with tilt (-2.7055336e-08 -4.7651647e-06 -7.7041068e-09) triclinic box = (-4.1378882 -2.3889912 -6.4769252) to (4.1378882 2.3889912 6.4769252) with tilt (-2.7062068e-08 -4.7651647e-06 -7.7041068e-09) triclinic box = (-4.1378882 -2.3889912 -6.4769252) to (4.1378882 2.3889912 6.4769252) with tilt (-2.7062068e-08 -4.7663503e-06 -7.7041068e-09) triclinic box = (-4.1378882 -2.3889912 -6.4769252) to (4.1378882 2.3889912 6.4769252) with tilt (-2.7062068e-08 -4.7663503e-06 -7.7060238e-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) = 0.3055488 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025477644 estimated relative force accuracy = 7.6725169e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.047132425 -10.306898 -54052.67 -54031.722 -32622.006 0.0014308314 -0.72906501 0.0073015755 -237.68272 -53345.838 -53325.164 -32195.417 0.0014121208 -0.71953122 0.0072060947 Loop time of 8.12e-07 on 1 procs for 0 steps with 60 atoms 369.5% 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 | | 8.12e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40272 ave 40272 max 40272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40272 Ave neighs/atom = 671.2 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 print "=============== Isotropic scan result =========================" =============== Isotropic scan result ========================= print "Minumum pressure ${minpress} found at scale ${argminscale} at step number ${argminstep}" Minumum pressure 560.31549461357326436 found at scale 0.99924999999999997158 at step number -3 change_box all x final $(v_argminscale*v_xlo_orig) $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -4.1142136944943512589 $(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 -4.1142136944943512589 4.1142136944943512589 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 -4.1142136944943512589 4.1142136944943512589 y final -2.3753228277686417869 $(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 -4.1142136944943512589 4.1142136944943512589 y final -2.3753228277686417869 2.3753228277686417869 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 -4.1142136944943512589 4.1142136944943512589 y final -2.3753228277686417869 2.3753228277686417869 z final -6.4398682078519549066 $(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 -4.1142136944943512589 4.1142136944943512589 y final -2.3753228277686417869 2.3753228277686417869 z final -6.4398682078519549066 6.4398682078519549066 xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -4.1142136944943512589 4.1142136944943512589 y final -2.3753228277686417869 2.3753228277686417869 z final -6.4398682078519549066 6.4398682078519549066 xy final -2.6907235372357327517e-08 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -4.1142136944943512589 4.1142136944943512589 y final -2.3753228277686417869 2.3753228277686417869 z final -6.4398682078519549066 6.4398682078519549066 xy final -2.6907235372357327517e-08 xz final -4.7390801616851077803e-06 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -4.1142136944943512589 4.1142136944943512589 y final -2.3753228277686417869 2.3753228277686417869 z final -6.4398682078519549066 6.4398682078519549066 xy final -2.6907235372357327517e-08 xz final -4.7390801616851077803e-06 yz final -7.6619345732033666465e-09 remap Changing box ... triclinic box = (-4.1142137 -2.3889912 -6.4769252) to (4.1142137 2.3889912 6.4769252) with tilt (-2.7062068e-08 -4.7663503e-06 -7.7060238e-09) triclinic box = (-4.1142137 -2.3753228 -6.4769252) to (4.1142137 2.3753228 6.4769252) with tilt (-2.7062068e-08 -4.7663503e-06 -7.7060238e-09) triclinic box = (-4.1142137 -2.3753228 -6.4398682) to (4.1142137 2.3753228 6.4398682) with tilt (-2.7062068e-08 -4.7663503e-06 -7.7060238e-09) triclinic box = (-4.1142137 -2.3753228 -6.4398682) to (4.1142137 2.3753228 6.4398682) with tilt (-2.6907235e-08 -4.7663503e-06 -7.7060238e-09) triclinic box = (-4.1142137 -2.3753228 -6.4398682) to (4.1142137 2.3753228 6.4398682) with tilt (-2.6907235e-08 -4.7390802e-06 -7.7060238e-09) triclinic box = (-4.1142137 -2.3753228 -6.4398682) to (4.1142137 2.3753228 6.4398682) with tilt (-2.6907235e-08 -4.7390802e-06 -7.6619346e-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) = 0.30582459 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025166579 estimated relative force accuracy = 7.5788407e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 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) = 8.836 | 8.836 | 8.836 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0 -10.309118 -6036.3356 -6014.0284 10347.145 0.0067181589 -0.4981982 0.0022094208 -237.73392 -5957.4 -5935.3846 10211.838 0.0066303074 -0.4916834 0.0021805288 174 0 -10.309224 -2728.3309 -2717.2753 5866.2787 0.0039519072 -0.42963231 0.0032459189 -237.73635 -2692.6533 -2681.7422 5789.5669 0.0039002291 -0.42401413 0.0032034729 Loop time of 0.181026 on 1 procs for 21 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 = -237.733918635979 -237.736348202067 -237.736348202067 Force two-norm initial, final = 97.13312 50.804331 Force max component initial, final = 74.980321 42.441914 Final line search alpha, max atom move = 2.8761736e-10 1.2207031e-08 Iterations, force evaluations = 21 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073222 | 0.073222 | 0.073222 | 0.0 | 40.45 Bond | 1.9074e-05 | 1.9074e-05 | 1.9074e-05 | 0.0 | 0.01 Kspace | 0.035727 | 0.035727 | 0.035727 | 0.0 | 19.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017077 | 0.0017077 | 0.0017077 | 0.0 | 0.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1889e-05 | 3.1889e-05 | 3.1889e-05 | 0.0 | 0.02 Other | | 0.07032 | | | 38.84 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41280 ave 41280 max 41280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41280 Ave neighs/atom = 688 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) = 0.30580765 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025200162 estimated relative force accuracy = 7.5889538e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 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) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 174 0.025436243 -10.309224 -2728.3378 -2717.2821 5866.069 0.0039516496 -0.42959974 0.0032487598 -237.73635 -2692.66 -2681.7489 5789.3599 0.0038999749 -0.42398198 0.0032062767 223 0.0011073009 -10.309233 -4075.4001 -4061.6577 6681.9116 0.011100452 -0.064579385 0.0025842793 -237.73657 -4022.1072 -4008.5444 6594.5341 0.010955294 -0.063734898 0.0025504853 Loop time of 0.0786436 on 1 procs for 49 steps with 60 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -237.736348253337 -237.73656679225 -237.736566582214 Force two-norm initial, final = 3.8133589 0.12553807 Force max component initial, final = 0.5865737 0.025534965 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 49 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051985 | 0.051985 | 0.051985 | 0.0 | 66.10 Bond | 1.2596e-05 | 1.2596e-05 | 1.2596e-05 | 0.0 | 0.02 Kspace | 0.025173 | 0.025173 | 0.025173 | 0.0 | 32.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012237 | 0.0012237 | 0.0012237 | 0.0 | 1.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002498 | | | 0.32 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41244 ave 41244 max 41244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41244 Ave neighs/atom = 687.4 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 -4.1109515839302783746 variable xhi_orig string $(xhi) variable xhi_orig string 4.1109515839302783746 variable ylo_orig string $(ylo) variable ylo_orig string -2.3734467676300545769 variable yhi_orig string $(yhi) variable yhi_orig string 2.3734467676300545769 variable zlo_orig string $(zlo) variable zlo_orig string -6.4496239164041329062 variable zhi_orig string $(zhi) variable zhi_orig string 6.4496239164041329062 variable xy_orig string $(xy) variable xy_orig string -1.0304365679453568049e-08 variable xz_orig string $(xz) variable xz_orig string -5.1993328507739211656e-06 variable yz_orig string $(yz) variable yz_orig string -7.0651706813968500204e-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 -4.0903968260106271515 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0903968260106271515 4.0903968260106271515 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0903968260106271515 4.0903968260106271515 y final -2.3615795337919043284 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0903968260106271515 4.0903968260106271515 y final -2.3615795337919043284 2.3615795337919043284 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0903968260106271515 4.0903968260106271515 y final -2.3615795337919043284 2.3615795337919043284 z final -6.4173757968221121217 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0903968260106271515 4.0903968260106271515 y final -2.3615795337919043284 2.3615795337919043284 z final -6.4173757968221121217 6.4173757968221121217 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0903968260106271515 4.0903968260106271515 y final -2.3615795337919043284 2.3615795337919043284 z final -6.4173757968221121217 6.4173757968221121217 xy final -1.025284385105629963e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0903968260106271515 4.0903968260106271515 y final -2.3615795337919043284 2.3615795337919043284 z final -6.4173757968221121217 6.4173757968221121217 xy final -1.025284385105629963e-08 xz final -5.1733361865200518223e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0903968260106271515 4.0903968260106271515 y final -2.3615795337919043284 2.3615795337919043284 z final -6.4173757968221121217 6.4173757968221121217 xy final -1.025284385105629963e-08 xz final -5.1733361865200518223e-06 yz final -7.0298448279898655015e-09 remap Changing box ... triclinic box = (-4.0903968 -2.3734468 -6.4496239) to (4.0903968 2.3734468 6.4496239) with tilt (-1.0304366e-08 -5.1993329e-06 -7.0651707e-09) triclinic box = (-4.0903968 -2.3615795 -6.4496239) to (4.0903968 2.3615795 6.4496239) with tilt (-1.0304366e-08 -5.1993329e-06 -7.0651707e-09) triclinic box = (-4.0903968 -2.3615795 -6.4173758) to (4.0903968 2.3615795 6.4173758) with tilt (-1.0304366e-08 -5.1993329e-06 -7.0651707e-09) triclinic box = (-4.0903968 -2.3615795 -6.4173758) to (4.0903968 2.3615795 6.4173758) with tilt (-1.0252844e-08 -5.1993329e-06 -7.0651707e-09) triclinic box = (-4.0903968 -2.3615795 -6.4173758) to (4.0903968 2.3615795 6.4173758) with tilt (-1.0252844e-08 -5.1733362e-06 -7.0651707e-09) triclinic box = (-4.0903968 -2.3615795 -6.4173758) to (4.0903968 2.3615795 6.4173758) with tilt (-1.0252844e-08 -5.1733362e-06 -7.0298448e-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) = 0.30604784 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00024934817 estimated relative force accuracy = 7.509046e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 223 0.051216978 -10.307548 42569.656 42584.169 48264.359 0.002147252 0.11283664 -0.000136405 -237.69771 42012.984 42027.308 47633.219 0.002119173 0.1113611 -0.00013462127 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41748 ave 41748 max 41748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41748 Ave neighs/atom = 695.8 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 43891.170229298149934 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 -4.0914245639066093574 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0914245639066093574 4.0914245639066093574 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0914245639066093574 4.0914245639066093574 y final -2.3621728954838117076 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0914245639066093574 4.0914245639066093574 y final -2.3621728954838117076 2.3621728954838117076 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0914245639066093574 4.0914245639066093574 y final -2.3621728954838117076 2.3621728954838117076 z final -6.4189882028012128501 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0914245639066093574 4.0914245639066093574 y final -2.3621728954838117076 2.3621728954838117076 z final -6.4189882028012128501 6.4189882028012128501 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0914245639066093574 4.0914245639066093574 y final -2.3621728954838117076 2.3621728954838117076 z final -6.4189882028012128501 6.4189882028012128501 xy final -1.0255419942476162555e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0914245639066093574 4.0914245639066093574 y final -2.3621728954838117076 2.3621728954838117076 z final -6.4189882028012128501 6.4189882028012128501 xy final -1.0255419942476162555e-08 xz final -5.1746360197327452048e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0914245639066093574 4.0914245639066093574 y final -2.3621728954838117076 2.3621728954838117076 z final -6.4189882028012128501 6.4189882028012128501 xy final -1.0255419942476162555e-08 xz final -5.1746360197327452048e-06 yz final -7.0316111206602145206e-09 remap Changing box ... triclinic box = (-4.0914246 -2.3615795 -6.4173758) to (4.0914246 2.3615795 6.4173758) with tilt (-1.0252844e-08 -5.1733362e-06 -7.0298448e-09) triclinic box = (-4.0914246 -2.3621729 -6.4173758) to (4.0914246 2.3621729 6.4173758) with tilt (-1.0252844e-08 -5.1733362e-06 -7.0298448e-09) triclinic box = (-4.0914246 -2.3621729 -6.4189882) to (4.0914246 2.3621729 6.4189882) with tilt (-1.0252844e-08 -5.1733362e-06 -7.0298448e-09) triclinic box = (-4.0914246 -2.3621729 -6.4189882) to (4.0914246 2.3621729 6.4189882) with tilt (-1.025542e-08 -5.1733362e-06 -7.0298448e-09) triclinic box = (-4.0914246 -2.3621729 -6.4189882) to (4.0914246 2.3621729 6.4189882) with tilt (-1.025542e-08 -5.174636e-06 -7.0298448e-09) triclinic box = (-4.0914246 -2.3621729 -6.4189882) to (4.0914246 2.3621729 6.4189882) with tilt (-1.025542e-08 -5.174636e-06 -7.0316111e-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) = 0.30603582 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00024947959 estimated relative force accuracy = 7.5130037e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 223 0.048619182 -10.307717 40122.75 40137.222 46089.123 0.0045795947 0.089759631 0.004161937 -237.7016 39598.075 39612.359 45486.428 0.0045197086 0.088585868 0.0041075125 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41748 ave 41748 max 41748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41748 Ave neighs/atom = 695.8 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 41565.620690877411107 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 -4.0924523018025924515 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0924523018025924515 4.0924523018025924515 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0924523018025924515 4.0924523018025924515 y final -2.3627662571757195309 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0924523018025924515 4.0924523018025924515 y final -2.3627662571757195309 2.3627662571757195309 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0924523018025924515 4.0924523018025924515 y final -2.3627662571757195309 2.3627662571757195309 z final -6.4206006087803144666 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0924523018025924515 4.0924523018025924515 y final -2.3627662571757195309 2.3627662571757195309 z final -6.4206006087803144666 6.4206006087803144666 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0924523018025924515 4.0924523018025924515 y final -2.3627662571757195309 2.3627662571757195309 z final -6.4206006087803144666 6.4206006087803144666 xy final -1.0257996033896027134e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0924523018025924515 4.0924523018025924515 y final -2.3627662571757195309 2.3627662571757195309 z final -6.4206006087803144666 6.4206006087803144666 xy final -1.0257996033896027134e-08 xz final -5.1759358529454385872e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0924523018025924515 4.0924523018025924515 y final -2.3627662571757195309 2.3627662571757195309 z final -6.4206006087803144666 6.4206006087803144666 xy final -1.0257996033896027134e-08 xz final -5.1759358529454385872e-06 yz final -7.033377413330564367e-09 remap Changing box ... triclinic box = (-4.0924523 -2.3621729 -6.4189882) to (4.0924523 2.3621729 6.4189882) with tilt (-1.025542e-08 -5.174636e-06 -7.0316111e-09) triclinic box = (-4.0924523 -2.3627663 -6.4189882) to (4.0924523 2.3627663 6.4189882) with tilt (-1.025542e-08 -5.174636e-06 -7.0316111e-09) triclinic box = (-4.0924523 -2.3627663 -6.4206006) to (4.0924523 2.3627663 6.4206006) with tilt (-1.025542e-08 -5.174636e-06 -7.0316111e-09) triclinic box = (-4.0924523 -2.3627663 -6.4206006) to (4.0924523 2.3627663 6.4206006) with tilt (-1.0257996e-08 -5.174636e-06 -7.0316111e-09) triclinic box = (-4.0924523 -2.3627663 -6.4206006) to (4.0924523 2.3627663 6.4206006) with tilt (-1.0257996e-08 -5.1759359e-06 -7.0316111e-09) triclinic box = (-4.0924523 -2.3627663 -6.4206006) to (4.0924523 2.3627663 6.4206006) with tilt (-1.0257996e-08 -5.1759359e-06 -7.0333774e-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) = 0.3060238 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00024961114 estimated relative force accuracy = 7.5169653e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 223 0.04602711 -10.307877 37688.407 37702.809 43918.741 0.0096813885 0.090049993 -0.003414352 -237.70529 37195.565 37209.779 43344.427 0.0095547876 0.088872433 -0.0033697034 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41748 ave 41748 max 41748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41748 Ave neighs/atom = 695.8 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 39249.923813735644217 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 -4.0934800396985746573 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0934800396985746573 4.0934800396985746573 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0934800396985746573 4.0934800396985746573 y final -2.3633596188676269101 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0934800396985746573 4.0934800396985746573 y final -2.3633596188676269101 2.3633596188676269101 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0934800396985746573 4.0934800396985746573 y final -2.3633596188676269101 2.3633596188676269101 z final -6.422213014759415195 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0934800396985746573 4.0934800396985746573 y final -2.3633596188676269101 2.3633596188676269101 z final -6.422213014759415195 6.422213014759415195 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0934800396985746573 4.0934800396985746573 y final -2.3633596188676269101 2.3633596188676269101 z final -6.422213014759415195 6.422213014759415195 xy final -1.0260572125315890058e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0934800396985746573 4.0934800396985746573 y final -2.3633596188676269101 2.3633596188676269101 z final -6.422213014759415195 6.422213014759415195 xy final -1.0260572125315890058e-08 xz final -5.1772356861581319697e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0934800396985746573 4.0934800396985746573 y final -2.3633596188676269101 2.3633596188676269101 z final -6.422213014759415195 6.422213014759415195 xy final -1.0260572125315890058e-08 xz final -5.1772356861581319697e-06 yz final -7.0351437060009133861e-09 remap Changing box ... triclinic box = (-4.09348 -2.3627663 -6.4206006) to (4.09348 2.3627663 6.4206006) with tilt (-1.0257996e-08 -5.1759359e-06 -7.0333774e-09) triclinic box = (-4.09348 -2.3633596 -6.4206006) to (4.09348 2.3633596 6.4206006) with tilt (-1.0257996e-08 -5.1759359e-06 -7.0333774e-09) triclinic box = (-4.09348 -2.3633596 -6.422213) to (4.09348 2.3633596 6.422213) with tilt (-1.0257996e-08 -5.1759359e-06 -7.0333774e-09) triclinic box = (-4.09348 -2.3633596 -6.422213) to (4.09348 2.3633596 6.422213) with tilt (-1.0260572e-08 -5.1759359e-06 -7.0333774e-09) triclinic box = (-4.09348 -2.3633596 -6.422213) to (4.09348 2.3633596 6.422213) with tilt (-1.0260572e-08 -5.1772357e-06 -7.0333774e-09) triclinic box = (-4.09348 -2.3633596 -6.422213) to (4.09348 2.3633596 6.422213) with tilt (-1.0260572e-08 -5.1772357e-06 -7.0351437e-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) = 0.30601179 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00024974282 estimated relative force accuracy = 7.520931e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 223 0.043447008 -10.30802 35267.603 35281.995 41759.918 0.0053293626 0.074033142 -0.0046574556 -237.7086 34806.418 34820.622 41213.835 0.0052596719 0.073065031 -0.0045965513 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41748 ave 41748 max 41748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41748 Ave neighs/atom = 695.8 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 36946.958222525427118 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 -4.0945077775945568632 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0945077775945568632 4.0945077775945568632 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0945077775945568632 4.0945077775945568632 y final -2.3639529805595342893 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0945077775945568632 4.0945077775945568632 y final -2.3639529805595342893 2.3639529805595342893 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0945077775945568632 4.0945077775945568632 y final -2.3639529805595342893 2.3639529805595342893 z final -6.4238254207385159233 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0945077775945568632 4.0945077775945568632 y final -2.3639529805595342893 2.3639529805595342893 z final -6.4238254207385159233 6.4238254207385159233 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0945077775945568632 4.0945077775945568632 y final -2.3639529805595342893 2.3639529805595342893 z final -6.4238254207385159233 6.4238254207385159233 xy final -1.0263148216735752983e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0945077775945568632 4.0945077775945568632 y final -2.3639529805595342893 2.3639529805595342893 z final -6.4238254207385159233 6.4238254207385159233 xy final -1.0263148216735752983e-08 xz final -5.1785355193708253521e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0945077775945568632 4.0945077775945568632 y final -2.3639529805595342893 2.3639529805595342893 z final -6.4238254207385159233 6.4238254207385159233 xy final -1.0263148216735752983e-08 xz final -5.1785355193708253521e-06 yz final -7.0369099986712624053e-09 remap Changing box ... triclinic box = (-4.0945078 -2.3633596 -6.422213) to (4.0945078 2.3633596 6.422213) with tilt (-1.0260572e-08 -5.1772357e-06 -7.0351437e-09) triclinic box = (-4.0945078 -2.363953 -6.422213) to (4.0945078 2.363953 6.422213) with tilt (-1.0260572e-08 -5.1772357e-06 -7.0351437e-09) triclinic box = (-4.0945078 -2.363953 -6.4238254) to (4.0945078 2.363953 6.4238254) with tilt (-1.0260572e-08 -5.1772357e-06 -7.0351437e-09) triclinic box = (-4.0945078 -2.363953 -6.4238254) to (4.0945078 2.363953 6.4238254) with tilt (-1.0263148e-08 -5.1772357e-06 -7.0351437e-09) triclinic box = (-4.0945078 -2.363953 -6.4238254) to (4.0945078 2.363953 6.4238254) with tilt (-1.0263148e-08 -5.1785355e-06 -7.0351437e-09) triclinic box = (-4.0945078 -2.363953 -6.4238254) to (4.0945078 2.363953 6.4238254) with tilt (-1.0263148e-08 -5.1785355e-06 -7.03691e-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) = 0.30599977 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00024987464 estimated relative force accuracy = 7.5249006e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 223 0.040880327 -10.308169 32855.355 32869.714 39609.717 0.0080784293 0.070915705 -0.0033153673 -237.71202 32425.715 32439.886 39091.751 0.0079727899 0.069988359 -0.0032720131 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41748 ave 41748 max 41748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41748 Ave neighs/atom = 695.8 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 34652.450369091187895 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 -4.0955355154905399573 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0955355154905399573 4.0955355154905399573 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0955355154905399573 4.0955355154905399573 y final -2.3645463422514416685 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0955355154905399573 4.0955355154905399573 y final -2.3645463422514416685 2.3645463422514416685 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0955355154905399573 4.0955355154905399573 y final -2.3645463422514416685 2.3645463422514416685 z final -6.4254378267176175399 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0955355154905399573 4.0955355154905399573 y final -2.3645463422514416685 2.3645463422514416685 z final -6.4254378267176175399 6.4254378267176175399 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0955355154905399573 4.0955355154905399573 y final -2.3645463422514416685 2.3645463422514416685 z final -6.4254378267176175399 6.4254378267176175399 xy final -1.0265724308155617562e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0955355154905399573 4.0955355154905399573 y final -2.3645463422514416685 2.3645463422514416685 z final -6.4254378267176175399 6.4254378267176175399 xy final -1.0265724308155617562e-08 xz final -5.1798353525835187346e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0955355154905399573 4.0955355154905399573 y final -2.3645463422514416685 2.3645463422514416685 z final -6.4254378267176175399 6.4254378267176175399 xy final -1.0265724308155617562e-08 xz final -5.1798353525835187346e-06 yz final -7.0386762913416114244e-09 remap Changing box ... triclinic box = (-4.0955355 -2.363953 -6.4238254) to (4.0955355 2.363953 6.4238254) with tilt (-1.0263148e-08 -5.1785355e-06 -7.03691e-09) triclinic box = (-4.0955355 -2.3645463 -6.4238254) to (4.0955355 2.3645463 6.4238254) with tilt (-1.0263148e-08 -5.1785355e-06 -7.03691e-09) triclinic box = (-4.0955355 -2.3645463 -6.4254378) to (4.0955355 2.3645463 6.4254378) with tilt (-1.0263148e-08 -5.1785355e-06 -7.03691e-09) triclinic box = (-4.0955355 -2.3645463 -6.4254378) to (4.0955355 2.3645463 6.4254378) with tilt (-1.0265724e-08 -5.1785355e-06 -7.03691e-09) triclinic box = (-4.0955355 -2.3645463 -6.4254378) to (4.0955355 2.3645463 6.4254378) with tilt (-1.0265724e-08 -5.1798354e-06 -7.03691e-09) triclinic box = (-4.0955355 -2.3645463 -6.4254378) to (4.0955355 2.3645463 6.4254378) with tilt (-1.0265724e-08 -5.1798354e-06 -7.0386763e-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) = 0.30598775 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025000659 estimated relative force accuracy = 7.5288742e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 223 0.038318857 -10.308297 30458.323 30472.673 37472.777 0.00339869 0.059900982 0.0065674363 -237.71498 30060.028 30074.19 36982.755 0.0033542463 0.059117673 0.0064815557 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41748 ave 41748 max 41748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41748 Ave neighs/atom = 695.8 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 32372.324390374058567 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 -4.0965632533865230513 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0965632533865230513 4.0965632533865230513 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0965632533865230513 4.0965632533865230513 y final -2.3651397039433494918 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0965632533865230513 4.0965632533865230513 y final -2.3651397039433494918 2.3651397039433494918 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0965632533865230513 4.0965632533865230513 y final -2.3651397039433494918 2.3651397039433494918 z final -6.4270502326967191564 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0965632533865230513 4.0965632533865230513 y final -2.3651397039433494918 2.3651397039433494918 z final -6.4270502326967191564 6.4270502326967191564 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0965632533865230513 4.0965632533865230513 y final -2.3651397039433494918 2.3651397039433494918 z final -6.4270502326967191564 6.4270502326967191564 xy final -1.0268300399575480487e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0965632533865230513 4.0965632533865230513 y final -2.3651397039433494918 2.3651397039433494918 z final -6.4270502326967191564 6.4270502326967191564 xy final -1.0268300399575480487e-08 xz final -5.1811351857962129641e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0965632533865230513 4.0965632533865230513 y final -2.3651397039433494918 2.3651397039433494918 z final -6.4270502326967191564 6.4270502326967191564 xy final -1.0268300399575480487e-08 xz final -5.1811351857962129641e-06 yz final -7.0404425840119612707e-09 remap Changing box ... triclinic box = (-4.0965633 -2.3645463 -6.4254378) to (4.0965633 2.3645463 6.4254378) with tilt (-1.0265724e-08 -5.1798354e-06 -7.0386763e-09) triclinic box = (-4.0965633 -2.3651397 -6.4254378) to (4.0965633 2.3651397 6.4254378) with tilt (-1.0265724e-08 -5.1798354e-06 -7.0386763e-09) triclinic box = (-4.0965633 -2.3651397 -6.4270502) to (4.0965633 2.3651397 6.4270502) with tilt (-1.0265724e-08 -5.1798354e-06 -7.0386763e-09) triclinic box = (-4.0965633 -2.3651397 -6.4270502) to (4.0965633 2.3651397 6.4270502) with tilt (-1.02683e-08 -5.1798354e-06 -7.0386763e-09) triclinic box = (-4.0965633 -2.3651397 -6.4270502) to (4.0965633 2.3651397 6.4270502) with tilt (-1.02683e-08 -5.1811352e-06 -7.0386763e-09) triclinic box = (-4.0965633 -2.3651397 -6.4270502) to (4.0965633 2.3651397 6.4270502) with tilt (-1.02683e-08 -5.1811352e-06 -7.0404426e-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) = 0.30597574 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025013867 estimated relative force accuracy = 7.5328518e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 223 0.035767962 -10.308421 28073.711 28087.958 35346.831 0.010627375 0.047761983 -0.0021847543 -237.71783 27706.599 27720.659 34884.61 0.010488403 0.047137413 -0.0021561848 Loop time of 7.62e-07 on 1 procs for 0 steps with 60 atoms 131.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.62e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41676 ave 41676 max 41676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41676 Ave neighs/atom = 694.6 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 30103.955795080215466 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 -4.0975909912825052572 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0975909912825052572 4.0975909912825052572 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0975909912825052572 4.0975909912825052572 y final -2.365733065635256871 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0975909912825052572 4.0975909912825052572 y final -2.365733065635256871 2.365733065635256871 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0975909912825052572 4.0975909912825052572 y final -2.365733065635256871 2.365733065635256871 z final -6.4286626386758198848 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0975909912825052572 4.0975909912825052572 y final -2.365733065635256871 2.365733065635256871 z final -6.4286626386758198848 6.4286626386758198848 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0975909912825052572 4.0975909912825052572 y final -2.365733065635256871 2.365733065635256871 z final -6.4286626386758198848 6.4286626386758198848 xy final -1.0270876490995343411e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0975909912825052572 4.0975909912825052572 y final -2.365733065635256871 2.365733065635256871 z final -6.4286626386758198848 6.4286626386758198848 xy final -1.0270876490995343411e-08 xz final -5.1824350190089063466e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0975909912825052572 4.0975909912825052572 y final -2.365733065635256871 2.365733065635256871 z final -6.4286626386758198848 6.4286626386758198848 xy final -1.0270876490995343411e-08 xz final -5.1824350190089063466e-06 yz final -7.0422088766823102899e-09 remap Changing box ... triclinic box = (-4.097591 -2.3651397 -6.4270502) to (4.097591 2.3651397 6.4270502) with tilt (-1.02683e-08 -5.1811352e-06 -7.0404426e-09) triclinic box = (-4.097591 -2.3657331 -6.4270502) to (4.097591 2.3657331 6.4270502) with tilt (-1.02683e-08 -5.1811352e-06 -7.0404426e-09) triclinic box = (-4.097591 -2.3657331 -6.4286626) to (4.097591 2.3657331 6.4286626) with tilt (-1.02683e-08 -5.1811352e-06 -7.0404426e-09) triclinic box = (-4.097591 -2.3657331 -6.4286626) to (4.097591 2.3657331 6.4286626) with tilt (-1.0270876e-08 -5.1811352e-06 -7.0404426e-09) triclinic box = (-4.097591 -2.3657331 -6.4286626) to (4.097591 2.3657331 6.4286626) with tilt (-1.0270876e-08 -5.182435e-06 -7.0404426e-09) triclinic box = (-4.097591 -2.3657331 -6.4286626) to (4.097591 2.3657331 6.4286626) with tilt (-1.0270876e-08 -5.182435e-06 -7.0422089e-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) = 0.30596373 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025027088 estimated relative force accuracy = 7.5368333e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 223 0.033226735 -10.308529 25701.353 25715.582 33232.122 -0.00078024125 0.044449844 0.003697972 -237.72034 25365.263 25379.306 32797.554 -0.00077003825 0.043868585 0.0036496146 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41676 ave 41676 max 41676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41676 Ave neighs/atom = 694.6 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 27847.37446413388534 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 -4.0986187291784874631 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0986187291784874631 4.0986187291784874631 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0986187291784874631 4.0986187291784874631 y final -2.3663264273271642502 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0986187291784874631 4.0986187291784874631 y final -2.3663264273271642502 2.3663264273271642502 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0986187291784874631 4.0986187291784874631 y final -2.3663264273271642502 2.3663264273271642502 z final -6.4302750446549206131 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0986187291784874631 4.0986187291784874631 y final -2.3663264273271642502 2.3663264273271642502 z final -6.4302750446549206131 6.4302750446549206131 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0986187291784874631 4.0986187291784874631 y final -2.3663264273271642502 2.3663264273271642502 z final -6.4302750446549206131 6.4302750446549206131 xy final -1.027345258241520799e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0986187291784874631 4.0986187291784874631 y final -2.3663264273271642502 2.3663264273271642502 z final -6.4302750446549206131 6.4302750446549206131 xy final -1.027345258241520799e-08 xz final -5.183734852221599729e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0986187291784874631 4.0986187291784874631 y final -2.3663264273271642502 2.3663264273271642502 z final -6.4302750446549206131 6.4302750446549206131 xy final -1.027345258241520799e-08 xz final -5.183734852221599729e-06 yz final -7.043975169352659309e-09 remap Changing box ... triclinic box = (-4.0986187 -2.3657331 -6.4286626) to (4.0986187 2.3657331 6.4286626) with tilt (-1.0270876e-08 -5.182435e-06 -7.0422089e-09) triclinic box = (-4.0986187 -2.3663264 -6.4286626) to (4.0986187 2.3663264 6.4286626) with tilt (-1.0270876e-08 -5.182435e-06 -7.0422089e-09) triclinic box = (-4.0986187 -2.3663264 -6.430275) to (4.0986187 2.3663264 6.430275) with tilt (-1.0270876e-08 -5.182435e-06 -7.0422089e-09) triclinic box = (-4.0986187 -2.3663264 -6.430275) to (4.0986187 2.3663264 6.430275) with tilt (-1.0273453e-08 -5.182435e-06 -7.0422089e-09) triclinic box = (-4.0986187 -2.3663264 -6.430275) to (4.0986187 2.3663264 6.430275) with tilt (-1.0273453e-08 -5.1837349e-06 -7.0422089e-09) triclinic box = (-4.0986187 -2.3663264 -6.430275) to (4.0986187 2.3663264 6.430275) with tilt (-1.0273453e-08 -5.1837349e-06 -7.0439752e-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) = 0.30595172 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025040323 estimated relative force accuracy = 7.5408188e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 223 0.030697648 -10.308642 23339.025 23353.241 31125.309 0.008725909 0.040164158 0.0060205162 -237.72295 23033.827 23047.857 30718.292 0.0086118026 0.039638942 0.0059417875 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41676 ave 41676 max 41676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41676 Ave neighs/atom = 694.6 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 25599.992110404298728 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 -4.099646467074469669 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.099646467074469669 4.099646467074469669 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.099646467074469669 4.099646467074469669 y final -2.3669197890190720734 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.099646467074469669 4.099646467074469669 y final -2.3669197890190720734 2.3669197890190720734 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.099646467074469669 4.099646467074469669 y final -2.3669197890190720734 2.3669197890190720734 z final -6.4318874506340213415 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.099646467074469669 4.099646467074469669 y final -2.3669197890190720734 2.3669197890190720734 z final -6.4318874506340213415 6.4318874506340213415 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.099646467074469669 4.099646467074469669 y final -2.3669197890190720734 2.3669197890190720734 z final -6.4318874506340213415 6.4318874506340213415 xy final -1.0276028673835070915e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.099646467074469669 4.099646467074469669 y final -2.3669197890190720734 2.3669197890190720734 z final -6.4318874506340213415 6.4318874506340213415 xy final -1.0276028673835070915e-08 xz final -5.1850346854342931115e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.099646467074469669 4.099646467074469669 y final -2.3669197890190720734 2.3669197890190720734 z final -6.4318874506340213415 6.4318874506340213415 xy final -1.0276028673835070915e-08 xz final -5.1850346854342931115e-06 yz final -7.0457414620230083282e-09 remap Changing box ... triclinic box = (-4.0996465 -2.3663264 -6.430275) to (4.0996465 2.3663264 6.430275) with tilt (-1.0273453e-08 -5.1837349e-06 -7.0439752e-09) triclinic box = (-4.0996465 -2.3669198 -6.430275) to (4.0996465 2.3669198 6.430275) with tilt (-1.0273453e-08 -5.1837349e-06 -7.0439752e-09) triclinic box = (-4.0996465 -2.3669198 -6.4318875) to (4.0996465 2.3669198 6.4318875) with tilt (-1.0273453e-08 -5.1837349e-06 -7.0439752e-09) triclinic box = (-4.0996465 -2.3669198 -6.4318875) to (4.0996465 2.3669198 6.4318875) with tilt (-1.0276029e-08 -5.1837349e-06 -7.0439752e-09) triclinic box = (-4.0996465 -2.3669198 -6.4318875) to (4.0996465 2.3669198 6.4318875) with tilt (-1.0276029e-08 -5.1850347e-06 -7.0439752e-09) triclinic box = (-4.0996465 -2.3669198 -6.4318875) to (4.0996465 2.3669198 6.4318875) with tilt (-1.0276029e-08 -5.1850347e-06 -7.0457415e-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) = 0.3059397 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.0002505357 estimated relative force accuracy = 7.5448083e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 223 0.028173984 -10.308734 20990.512 21004.673 29031.788 0.0022088234 0.029761257 4.6353552e-05 -237.72506 20716.025 20730.001 28652.147 0.0021799392 0.029372077 4.5747399e-05 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41676 ave 41676 max 41676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41676 Ave neighs/atom = 694.6 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 23366.057575633727538 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 -4.1006742049704527631 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1006742049704527631 4.1006742049704527631 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1006742049704527631 4.1006742049704527631 y final -2.3675131507109794526 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1006742049704527631 4.1006742049704527631 y final -2.3675131507109794526 2.3675131507109794526 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1006742049704527631 4.1006742049704527631 y final -2.3675131507109794526 2.3675131507109794526 z final -6.433499856613122958 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1006742049704527631 4.1006742049704527631 y final -2.3675131507109794526 2.3675131507109794526 z final -6.433499856613122958 6.433499856613122958 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1006742049704527631 4.1006742049704527631 y final -2.3675131507109794526 2.3675131507109794526 z final -6.433499856613122958 6.433499856613122958 xy final -1.0278604765254935494e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1006742049704527631 4.1006742049704527631 y final -2.3675131507109794526 2.3675131507109794526 z final -6.433499856613122958 6.433499856613122958 xy final -1.0278604765254935494e-08 xz final -5.1863345186469864939e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1006742049704527631 4.1006742049704527631 y final -2.3675131507109794526 2.3675131507109794526 z final -6.433499856613122958 6.433499856613122958 xy final -1.0278604765254935494e-08 xz final -5.1863345186469864939e-06 yz final -7.0475077546933581745e-09 remap Changing box ... triclinic box = (-4.1006742 -2.3669198 -6.4318875) to (4.1006742 2.3669198 6.4318875) with tilt (-1.0276029e-08 -5.1850347e-06 -7.0457415e-09) triclinic box = (-4.1006742 -2.3675132 -6.4318875) to (4.1006742 2.3675132 6.4318875) with tilt (-1.0276029e-08 -5.1850347e-06 -7.0457415e-09) triclinic box = (-4.1006742 -2.3675132 -6.4334999) to (4.1006742 2.3675132 6.4334999) with tilt (-1.0276029e-08 -5.1850347e-06 -7.0457415e-09) triclinic box = (-4.1006742 -2.3675132 -6.4334999) to (4.1006742 2.3675132 6.4334999) with tilt (-1.0278605e-08 -5.1850347e-06 -7.0457415e-09) triclinic box = (-4.1006742 -2.3675132 -6.4334999) to (4.1006742 2.3675132 6.4334999) with tilt (-1.0278605e-08 -5.1863345e-06 -7.0457415e-09) triclinic box = (-4.1006742 -2.3675132 -6.4334999) to (4.1006742 2.3675132 6.4334999) with tilt (-1.0278605e-08 -5.1863345e-06 -7.0475078e-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) = 0.30592769 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025066831 estimated relative force accuracy = 7.5488017e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 223 0.025669653 -10.308824 18653.23 18667.31 26947.822 -0.0022354786 0.01318255 0.0055374998 -237.72712 18409.306 18423.203 26595.432 -0.0022062458 0.013010165 0.0054650874 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41676 ave 41676 max 41676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41676 Ave neighs/atom = 694.6 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 21142.647123384911538 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 -4.1017019428664349689 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1017019428664349689 4.1017019428664349689 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1017019428664349689 4.1017019428664349689 y final -2.3681065124028868318 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1017019428664349689 4.1017019428664349689 y final -2.3681065124028868318 2.3681065124028868318 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1017019428664349689 4.1017019428664349689 y final -2.3681065124028868318 2.3681065124028868318 z final -6.4351122625922236864 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1017019428664349689 4.1017019428664349689 y final -2.3681065124028868318 2.3681065124028868318 z final -6.4351122625922236864 6.4351122625922236864 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1017019428664349689 4.1017019428664349689 y final -2.3681065124028868318 2.3681065124028868318 z final -6.4351122625922236864 6.4351122625922236864 xy final -1.0281180856674798419e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1017019428664349689 4.1017019428664349689 y final -2.3681065124028868318 2.3681065124028868318 z final -6.4351122625922236864 6.4351122625922236864 xy final -1.0281180856674798419e-08 xz final -5.1876343518596798764e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1017019428664349689 4.1017019428664349689 y final -2.3681065124028868318 2.3681065124028868318 z final -6.4351122625922236864 6.4351122625922236864 xy final -1.0281180856674798419e-08 xz final -5.1876343518596798764e-06 yz final -7.0492740473637071937e-09 remap Changing box ... triclinic box = (-4.1017019 -2.3675132 -6.4334999) to (4.1017019 2.3675132 6.4334999) with tilt (-1.0278605e-08 -5.1863345e-06 -7.0475078e-09) triclinic box = (-4.1017019 -2.3681065 -6.4334999) to (4.1017019 2.3681065 6.4334999) with tilt (-1.0278605e-08 -5.1863345e-06 -7.0475078e-09) triclinic box = (-4.1017019 -2.3681065 -6.4351123) to (4.1017019 2.3681065 6.4351123) with tilt (-1.0278605e-08 -5.1863345e-06 -7.0475078e-09) triclinic box = (-4.1017019 -2.3681065 -6.4351123) to (4.1017019 2.3681065 6.4351123) with tilt (-1.0281181e-08 -5.1863345e-06 -7.0475078e-09) triclinic box = (-4.1017019 -2.3681065 -6.4351123) to (4.1017019 2.3681065 6.4351123) with tilt (-1.0281181e-08 -5.1876344e-06 -7.0475078e-09) triclinic box = (-4.1017019 -2.3681065 -6.4351123) to (4.1017019 2.3681065 6.4351123) with tilt (-1.0281181e-08 -5.1876344e-06 -7.049274e-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) = 0.30591568 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025080105 estimated relative force accuracy = 7.5527991e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 223 0.023164262 -10.308907 16327.007 16341.117 24874.083 -0.0071645839 0.0046882228 -0.002438104 -237.72903 16113.503 16127.428 24548.811 -0.0070708945 0.0046269161 -0.0024062216 Loop time of 1.072e-06 on 1 procs for 0 steps with 60 atoms 186.6% 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 | | 1.072e-06 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41604 ave 41604 max 41604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41604 Ave neighs/atom = 693.4 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 18929.91421432415882 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 -4.102729680762418063 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.102729680762418063 4.102729680762418063 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.102729680762418063 4.102729680762418063 y final -2.3686998740947946551 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.102729680762418063 4.102729680762418063 y final -2.3686998740947946551 2.3686998740947946551 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.102729680762418063 4.102729680762418063 y final -2.3686998740947946551 2.3686998740947946551 z final -6.4367246685713244148 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.102729680762418063 4.102729680762418063 y final -2.3686998740947946551 2.3686998740947946551 z final -6.4367246685713244148 6.4367246685713244148 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.102729680762418063 4.102729680762418063 y final -2.3686998740947946551 2.3686998740947946551 z final -6.4367246685713244148 6.4367246685713244148 xy final -1.0283756948094661343e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.102729680762418063 4.102729680762418063 y final -2.3686998740947946551 2.3686998740947946551 z final -6.4367246685713244148 6.4367246685713244148 xy final -1.0283756948094661343e-08 xz final -5.1889341850723732588e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.102729680762418063 4.102729680762418063 y final -2.3686998740947946551 2.3686998740947946551 z final -6.4367246685713244148 6.4367246685713244148 xy final -1.0283756948094661343e-08 xz final -5.1889341850723732588e-06 yz final -7.0510403400340562128e-09 remap Changing box ... triclinic box = (-4.1027297 -2.3681065 -6.4351123) to (4.1027297 2.3681065 6.4351123) with tilt (-1.0281181e-08 -5.1876344e-06 -7.049274e-09) triclinic box = (-4.1027297 -2.3686999 -6.4351123) to (4.1027297 2.3686999 6.4351123) with tilt (-1.0281181e-08 -5.1876344e-06 -7.049274e-09) triclinic box = (-4.1027297 -2.3686999 -6.4367247) to (4.1027297 2.3686999 6.4367247) with tilt (-1.0281181e-08 -5.1876344e-06 -7.049274e-09) triclinic box = (-4.1027297 -2.3686999 -6.4367247) to (4.1027297 2.3686999 6.4367247) with tilt (-1.0283757e-08 -5.1876344e-06 -7.049274e-09) triclinic box = (-4.1027297 -2.3686999 -6.4367247) to (4.1027297 2.3686999 6.4367247) with tilt (-1.0283757e-08 -5.1889342e-06 -7.049274e-09) triclinic box = (-4.1027297 -2.3686999 -6.4367247) to (4.1027297 2.3686999 6.4367247) with tilt (-1.0283757e-08 -5.1889342e-06 -7.0510403e-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) = 0.30590368 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025093392 estimated relative force accuracy = 7.5568005e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 223 0.020675945 -10.308972 14014.343 14028.354 22811.592 0.0032682436 0.0053557276 0.00055324949 -237.73055 13831.081 13844.909 22513.29 0.0032255057 0.0052856922 0.00054601479 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41604 ave 41604 max 41604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41604 Ave neighs/atom = 693.4 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 16729.760254330631142 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 -4.1037574186584002689 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1037574186584002689 4.1037574186584002689 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1037574186584002689 4.1037574186584002689 y final -2.3692932357867020343 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1037574186584002689 4.1037574186584002689 y final -2.3692932357867020343 2.3692932357867020343 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1037574186584002689 4.1037574186584002689 y final -2.3692932357867020343 2.3692932357867020343 z final -6.4383370745504251431 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1037574186584002689 4.1037574186584002689 y final -2.3692932357867020343 2.3692932357867020343 z final -6.4383370745504251431 6.4383370745504251431 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1037574186584002689 4.1037574186584002689 y final -2.3692932357867020343 2.3692932357867020343 z final -6.4383370745504251431 6.4383370745504251431 xy final -1.0286333039514524268e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1037574186584002689 4.1037574186584002689 y final -2.3692932357867020343 2.3692932357867020343 z final -6.4383370745504251431 6.4383370745504251431 xy final -1.0286333039514524268e-08 xz final -5.1902340182850666413e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1037574186584002689 4.1037574186584002689 y final -2.3692932357867020343 2.3692932357867020343 z final -6.4383370745504251431 6.4383370745504251431 xy final -1.0286333039514524268e-08 xz final -5.1902340182850666413e-06 yz final -7.052806632704405232e-09 remap Changing box ... triclinic box = (-4.1037574 -2.3686999 -6.4367247) to (4.1037574 2.3686999 6.4367247) with tilt (-1.0283757e-08 -5.1889342e-06 -7.0510403e-09) triclinic box = (-4.1037574 -2.3692932 -6.4367247) to (4.1037574 2.3692932 6.4367247) with tilt (-1.0283757e-08 -5.1889342e-06 -7.0510403e-09) triclinic box = (-4.1037574 -2.3692932 -6.4383371) to (4.1037574 2.3692932 6.4383371) with tilt (-1.0283757e-08 -5.1889342e-06 -7.0510403e-09) triclinic box = (-4.1037574 -2.3692932 -6.4383371) to (4.1037574 2.3692932 6.4383371) with tilt (-1.0286333e-08 -5.1889342e-06 -7.0510403e-09) triclinic box = (-4.1037574 -2.3692932 -6.4383371) to (4.1037574 2.3692932 6.4383371) with tilt (-1.0286333e-08 -5.190234e-06 -7.0510403e-09) triclinic box = (-4.1037574 -2.3692932 -6.4383371) to (4.1037574 2.3692932 6.4383371) with tilt (-1.0286333e-08 -5.190234e-06 -7.0528066e-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) = 0.30589167 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025106692 estimated relative force accuracy = 7.5608058e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 223 0.018197947 -10.309037 11712.116 11726.114 20758.965 0.0030542567 -0.0098905127 -0.00011306146 -237.73205 11558.96 11572.774 20487.505 0.003014317 -0.0097611771 -0.00011158299 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41604 ave 41604 max 41604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41604 Ave neighs/atom = 693.4 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 14539.74633792804525 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 -4.104785156554383363 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.104785156554383363 4.104785156554383363 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.104785156554383363 4.104785156554383363 y final -2.3698865974786094135 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.104785156554383363 4.104785156554383363 y final -2.3698865974786094135 2.3698865974786094135 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.104785156554383363 4.104785156554383363 y final -2.3698865974786094135 2.3698865974786094135 z final -6.4399494805295267597 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.104785156554383363 4.104785156554383363 y final -2.3698865974786094135 2.3698865974786094135 z final -6.4399494805295267597 6.4399494805295267597 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.104785156554383363 4.104785156554383363 y final -2.3698865974786094135 2.3698865974786094135 z final -6.4399494805295267597 6.4399494805295267597 xy final -1.0288909130934388847e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.104785156554383363 4.104785156554383363 y final -2.3698865974786094135 2.3698865974786094135 z final -6.4399494805295267597 6.4399494805295267597 xy final -1.0288909130934388847e-08 xz final -5.1915338514977608708e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.104785156554383363 4.104785156554383363 y final -2.3698865974786094135 2.3698865974786094135 z final -6.4399494805295267597 6.4399494805295267597 xy final -1.0288909130934388847e-08 xz final -5.1915338514977608708e-06 yz final -7.0545729253747550783e-09 remap Changing box ... triclinic box = (-4.1047852 -2.3692932 -6.4383371) to (4.1047852 2.3692932 6.4383371) with tilt (-1.0286333e-08 -5.190234e-06 -7.0528066e-09) triclinic box = (-4.1047852 -2.3698866 -6.4383371) to (4.1047852 2.3698866 6.4383371) with tilt (-1.0286333e-08 -5.190234e-06 -7.0528066e-09) triclinic box = (-4.1047852 -2.3698866 -6.4399495) to (4.1047852 2.3698866 6.4399495) with tilt (-1.0286333e-08 -5.190234e-06 -7.0528066e-09) triclinic box = (-4.1047852 -2.3698866 -6.4399495) to (4.1047852 2.3698866 6.4399495) with tilt (-1.0288909e-08 -5.190234e-06 -7.0528066e-09) triclinic box = (-4.1047852 -2.3698866 -6.4399495) to (4.1047852 2.3698866 6.4399495) with tilt (-1.0288909e-08 -5.1915339e-06 -7.0528066e-09) triclinic box = (-4.1047852 -2.3698866 -6.4399495) to (4.1047852 2.3698866 6.4399495) with tilt (-1.0288909e-08 -5.1915339e-06 -7.0545729e-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) = 0.30587966 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025120006 estimated relative force accuracy = 7.5648151e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 223 0.015726373 -10.309093 9421.6022 9435.5494 18717.459 0.010075644 -0.022407162 0.0078738085 -237.73333 9298.3984 9312.1633 18472.696 0.0099438876 -0.02211415 0.0077708448 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41532 ave 41532 max 41532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41532 Ave neighs/atom = 692.2 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 12361.08578984468113 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 -4.1058128944503655688 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1058128944503655688 4.1058128944503655688 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1058128944503655688 4.1058128944503655688 y final -2.3704799591705172368 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1058128944503655688 4.1058128944503655688 y final -2.3704799591705172368 2.3704799591705172368 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1058128944503655688 4.1058128944503655688 y final -2.3704799591705172368 2.3704799591705172368 z final -6.441561886508627488 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1058128944503655688 4.1058128944503655688 y final -2.3704799591705172368 2.3704799591705172368 z final -6.441561886508627488 6.441561886508627488 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1058128944503655688 4.1058128944503655688 y final -2.3704799591705172368 2.3704799591705172368 z final -6.441561886508627488 6.441561886508627488 xy final -1.0291485222354251772e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1058128944503655688 4.1058128944503655688 y final -2.3704799591705172368 2.3704799591705172368 z final -6.441561886508627488 6.441561886508627488 xy final -1.0291485222354251772e-08 xz final -5.1928336847104542533e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1058128944503655688 4.1058128944503655688 y final -2.3704799591705172368 2.3704799591705172368 z final -6.441561886508627488 6.441561886508627488 xy final -1.0291485222354251772e-08 xz final -5.1928336847104542533e-06 yz final -7.0563392180451040975e-09 remap Changing box ... triclinic box = (-4.1058129 -2.3698866 -6.4399495) to (4.1058129 2.3698866 6.4399495) with tilt (-1.0288909e-08 -5.1915339e-06 -7.0545729e-09) triclinic box = (-4.1058129 -2.37048 -6.4399495) to (4.1058129 2.37048 6.4399495) with tilt (-1.0288909e-08 -5.1915339e-06 -7.0545729e-09) triclinic box = (-4.1058129 -2.37048 -6.4415619) to (4.1058129 2.37048 6.4415619) with tilt (-1.0288909e-08 -5.1915339e-06 -7.0545729e-09) triclinic box = (-4.1058129 -2.37048 -6.4415619) to (4.1058129 2.37048 6.4415619) with tilt (-1.0291485e-08 -5.1915339e-06 -7.0545729e-09) triclinic box = (-4.1058129 -2.37048 -6.4415619) to (4.1058129 2.37048 6.4415619) with tilt (-1.0291485e-08 -5.1928337e-06 -7.0545729e-09) triclinic box = (-4.1058129 -2.37048 -6.4415619) to (4.1058129 2.37048 6.4415619) with tilt (-1.0291485e-08 -5.1928337e-06 -7.0563392e-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) = 0.30586766 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025133332 estimated relative force accuracy = 7.5688283e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 223 0.013264615 -10.309132 7144.4091 7158.3067 16685.65 -0.0046514967 -0.022641955 0.0018138834 -237.73423 7050.9836 7064.6995 16467.456 -0.0045906703 -0.022345873 0.0017901637 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41532 ave 41532 max 41532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41532 Ave neighs/atom = 692.2 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 10194.379793228759809 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 -4.1068406323463477747 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1068406323463477747 4.1068406323463477747 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1068406323463477747 4.1068406323463477747 y final -2.371073320862424616 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1068406323463477747 4.1068406323463477747 y final -2.371073320862424616 2.371073320862424616 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1068406323463477747 4.1068406323463477747 y final -2.371073320862424616 2.371073320862424616 z final -6.4431742924877291046 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1068406323463477747 4.1068406323463477747 y final -2.371073320862424616 2.371073320862424616 z final -6.4431742924877291046 6.4431742924877291046 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1068406323463477747 4.1068406323463477747 y final -2.371073320862424616 2.371073320862424616 z final -6.4431742924877291046 6.4431742924877291046 xy final -1.0294061313774114696e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1068406323463477747 4.1068406323463477747 y final -2.371073320862424616 2.371073320862424616 z final -6.4431742924877291046 6.4431742924877291046 xy final -1.0294061313774114696e-08 xz final -5.1941335179231476357e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1068406323463477747 4.1068406323463477747 y final -2.371073320862424616 2.371073320862424616 z final -6.4431742924877291046 6.4431742924877291046 xy final -1.0294061313774114696e-08 xz final -5.1941335179231476357e-06 yz final -7.0581055107154531166e-09 remap Changing box ... triclinic box = (-4.1068406 -2.37048 -6.4415619) to (4.1068406 2.37048 6.4415619) with tilt (-1.0291485e-08 -5.1928337e-06 -7.0563392e-09) triclinic box = (-4.1068406 -2.3710733 -6.4415619) to (4.1068406 2.3710733 6.4415619) with tilt (-1.0291485e-08 -5.1928337e-06 -7.0563392e-09) triclinic box = (-4.1068406 -2.3710733 -6.4431743) to (4.1068406 2.3710733 6.4431743) with tilt (-1.0291485e-08 -5.1928337e-06 -7.0563392e-09) triclinic box = (-4.1068406 -2.3710733 -6.4431743) to (4.1068406 2.3710733 6.4431743) with tilt (-1.0294061e-08 -5.1928337e-06 -7.0563392e-09) triclinic box = (-4.1068406 -2.3710733 -6.4431743) to (4.1068406 2.3710733 6.4431743) with tilt (-1.0294061e-08 -5.1941335e-06 -7.0563392e-09) triclinic box = (-4.1068406 -2.3710733 -6.4431743) to (4.1068406 2.3710733 6.4431743) with tilt (-1.0294061e-08 -5.1941335e-06 -7.0581055e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30585565 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025146672 estimated relative force accuracy = 7.5728455e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_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) 223 0.010815045 -10.309171 4877.2213 4891.1287 14664.682 0.0029265756 -0.02735565 -0.0019350141 -237.73513 4813.4432 4827.1687 14472.915 0.0028883055 -0.026997927 -0.0019097104 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41532 ave 41532 max 41532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41532 Ave neighs/atom = 692.2 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 8037.8424506904602822 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 -4.1078683702423308688 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1078683702423308688 4.1078683702423308688 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1078683702423308688 4.1078683702423308688 y final -2.3716666825543319952 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1078683702423308688 4.1078683702423308688 y final -2.3716666825543319952 2.3716666825543319952 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1078683702423308688 4.1078683702423308688 y final -2.3716666825543319952 2.3716666825543319952 z final -6.4447866984668298329 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1078683702423308688 4.1078683702423308688 y final -2.3716666825543319952 2.3716666825543319952 z final -6.4447866984668298329 6.4447866984668298329 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1078683702423308688 4.1078683702423308688 y final -2.3716666825543319952 2.3716666825543319952 z final -6.4447866984668298329 6.4447866984668298329 xy final -1.0296637405193977621e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1078683702423308688 4.1078683702423308688 y final -2.3716666825543319952 2.3716666825543319952 z final -6.4447866984668298329 6.4447866984668298329 xy final -1.0296637405193977621e-08 xz final -5.1954333511358401711e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1078683702423308688 4.1078683702423308688 y final -2.3716666825543319952 2.3716666825543319952 z final -6.4447866984668298329 6.4447866984668298329 xy final -1.0296637405193977621e-08 xz final -5.1954333511358401711e-06 yz final -7.0598718033858021358e-09 remap Changing box ... triclinic box = (-4.1078684 -2.3710733 -6.4431743) to (4.1078684 2.3710733 6.4431743) with tilt (-1.0294061e-08 -5.1941335e-06 -7.0581055e-09) triclinic box = (-4.1078684 -2.3716667 -6.4431743) to (4.1078684 2.3716667 6.4431743) with tilt (-1.0294061e-08 -5.1941335e-06 -7.0581055e-09) triclinic box = (-4.1078684 -2.3716667 -6.4447867) to (4.1078684 2.3716667 6.4447867) with tilt (-1.0294061e-08 -5.1941335e-06 -7.0581055e-09) triclinic box = (-4.1078684 -2.3716667 -6.4447867) to (4.1078684 2.3716667 6.4447867) with tilt (-1.0296637e-08 -5.1941335e-06 -7.0581055e-09) triclinic box = (-4.1078684 -2.3716667 -6.4447867) to (4.1078684 2.3716667 6.4447867) with tilt (-1.0296637e-08 -5.1954334e-06 -7.0581055e-09) triclinic box = (-4.1078684 -2.3716667 -6.4447867) to (4.1078684 2.3716667 6.4447867) with tilt (-1.0296637e-08 -5.1954334e-06 -7.0598718e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30584365 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025160025 estimated relative force accuracy = 7.5768667e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 223 0.0083730023 -10.309202 2621.18 2635.0173 12653.609 -0.0020218454 -0.049213087 0.0027570808 -237.73584 2586.9036 2600.5599 12488.141 -0.0019954062 -0.04856954 0.0027210272 Loop time of 1.102e-06 on 1 procs for 0 steps with 60 atoms 181.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.102e-06 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41460 ave 41460 max 41460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41460 Ave neighs/atom = 691 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 5891.8680643062325544 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 -4.1088961081383130747 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1088961081383130747 4.1088961081383130747 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1088961081383130747 4.1088961081383130747 y final -2.3722600442462398185 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1088961081383130747 4.1088961081383130747 y final -2.3722600442462398185 2.3722600442462398185 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1088961081383130747 4.1088961081383130747 y final -2.3722600442462398185 2.3722600442462398185 z final -6.4463991044459314494 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1088961081383130747 4.1088961081383130747 y final -2.3722600442462398185 2.3722600442462398185 z final -6.4463991044459314494 6.4463991044459314494 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1088961081383130747 4.1088961081383130747 y final -2.3722600442462398185 2.3722600442462398185 z final -6.4463991044459314494 6.4463991044459314494 xy final -1.02992134966138422e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1088961081383130747 4.1088961081383130747 y final -2.3722600442462398185 2.3722600442462398185 z final -6.4463991044459314494 6.4463991044459314494 xy final -1.02992134966138422e-08 xz final -5.1967331843485344006e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1088961081383130747 4.1088961081383130747 y final -2.3722600442462398185 2.3722600442462398185 z final -6.4463991044459314494 6.4463991044459314494 xy final -1.02992134966138422e-08 xz final -5.1967331843485344006e-06 yz final -7.0616380960561519821e-09 remap Changing box ... triclinic box = (-4.1088961 -2.3716667 -6.4447867) to (4.1088961 2.3716667 6.4447867) with tilt (-1.0296637e-08 -5.1954334e-06 -7.0598718e-09) triclinic box = (-4.1088961 -2.37226 -6.4447867) to (4.1088961 2.37226 6.4447867) with tilt (-1.0296637e-08 -5.1954334e-06 -7.0598718e-09) triclinic box = (-4.1088961 -2.37226 -6.4463991) to (4.1088961 2.37226 6.4463991) with tilt (-1.0296637e-08 -5.1954334e-06 -7.0598718e-09) triclinic box = (-4.1088961 -2.37226 -6.4463991) to (4.1088961 2.37226 6.4463991) with tilt (-1.0299213e-08 -5.1954334e-06 -7.0598718e-09) triclinic box = (-4.1088961 -2.37226 -6.4463991) to (4.1088961 2.37226 6.4463991) with tilt (-1.0299213e-08 -5.1967332e-06 -7.0598718e-09) triclinic box = (-4.1088961 -2.37226 -6.4463991) to (4.1088961 2.37226 6.4463991) with tilt (-1.0299213e-08 -5.1967332e-06 -7.0616381e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30583165 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.0002517339 estimated relative force accuracy = 7.5808918e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 223 0.0059409213 -10.309216 378.51341 392.32338 10653.698 -0.0047776151 -0.043163318 0.0065271358 -237.73617 373.56369 387.19307 10514.382 -0.0047151395 -0.042598883 0.0064417822 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41316 ave 41316 max 41316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41316 Ave neighs/atom = 688.6 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 3758.3796641950175399 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 -4.1099238460342961687 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1099238460342961687 4.1099238460342961687 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1099238460342961687 4.1099238460342961687 y final -2.3728534059381471977 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1099238460342961687 4.1099238460342961687 y final -2.3728534059381471977 2.3728534059381471977 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1099238460342961687 4.1099238460342961687 y final -2.3728534059381471977 2.3728534059381471977 z final -6.4480115104250321778 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1099238460342961687 4.1099238460342961687 y final -2.3728534059381471977 2.3728534059381471977 z final -6.4480115104250321778 6.4480115104250321778 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1099238460342961687 4.1099238460342961687 y final -2.3728534059381471977 2.3728534059381471977 z final -6.4480115104250321778 6.4480115104250321778 xy final -1.0301789588033705125e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1099238460342961687 4.1099238460342961687 y final -2.3728534059381471977 2.3728534059381471977 z final -6.4480115104250321778 6.4480115104250321778 xy final -1.0301789588033705125e-08 xz final -5.1980330175612277831e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1099238460342961687 4.1099238460342961687 y final -2.3728534059381471977 2.3728534059381471977 z final -6.4480115104250321778 6.4480115104250321778 xy final -1.0301789588033705125e-08 xz final -5.1980330175612277831e-06 yz final -7.0634043887265010013e-09 remap Changing box ... triclinic box = (-4.1099238 -2.37226 -6.4463991) to (4.1099238 2.37226 6.4463991) with tilt (-1.0299213e-08 -5.1967332e-06 -7.0616381e-09) triclinic box = (-4.1099238 -2.3728534 -6.4463991) to (4.1099238 2.3728534 6.4463991) with tilt (-1.0299213e-08 -5.1967332e-06 -7.0616381e-09) triclinic box = (-4.1099238 -2.3728534 -6.4480115) to (4.1099238 2.3728534 6.4480115) with tilt (-1.0299213e-08 -5.1967332e-06 -7.0616381e-09) triclinic box = (-4.1099238 -2.3728534 -6.4480115) to (4.1099238 2.3728534 6.4480115) with tilt (-1.030179e-08 -5.1967332e-06 -7.0616381e-09) triclinic box = (-4.1099238 -2.3728534 -6.4480115) to (4.1099238 2.3728534 6.4480115) with tilt (-1.030179e-08 -5.198033e-06 -7.0616381e-09) triclinic box = (-4.1099238 -2.3728534 -6.4480115) to (4.1099238 2.3728534 6.4480115) with tilt (-1.030179e-08 -5.198033e-06 -7.0634044e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30581965 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025186769 estimated relative force accuracy = 7.5849208e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 223 0.0035205882 -10.309226 -1853.5399 -1839.7241 8662.5352 0.0068708308 -0.067769559 -0.00087779988 -237.7364 -1829.3017 -1815.6666 8549.2575 0.0067809828 -0.066883355 -0.00086632113 Loop time of 7.32e-07 on 1 procs for 0 steps with 60 atoms 136.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.32e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41316 ave 41316 max 41316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41316 Ave neighs/atom = 688.6 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 1634.7630853306648078 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 -4.1109515839302783746 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1109515839302783746 4.1109515839302783746 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1109515839302783746 4.1109515839302783746 y final -2.3734467676300545769 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1109515839302783746 4.1109515839302783746 y final -2.3734467676300545769 2.3734467676300545769 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1109515839302783746 4.1109515839302783746 y final -2.3734467676300545769 2.3734467676300545769 z final -6.4496239164041329062 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1109515839302783746 4.1109515839302783746 y final -2.3734467676300545769 2.3734467676300545769 z final -6.4496239164041329062 6.4496239164041329062 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1109515839302783746 4.1109515839302783746 y final -2.3734467676300545769 2.3734467676300545769 z final -6.4496239164041329062 6.4496239164041329062 xy final -1.0304365679453568049e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1109515839302783746 4.1109515839302783746 y final -2.3734467676300545769 2.3734467676300545769 z final -6.4496239164041329062 6.4496239164041329062 xy final -1.0304365679453568049e-08 xz final -5.1993328507739211656e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1109515839302783746 4.1109515839302783746 y final -2.3734467676300545769 2.3734467676300545769 z final -6.4496239164041329062 6.4496239164041329062 xy final -1.0304365679453568049e-08 xz final -5.1993328507739211656e-06 yz final -7.0651706813968500204e-09 remap Changing box ... triclinic box = (-4.1109516 -2.3728534 -6.4480115) to (4.1109516 2.3728534 6.4480115) with tilt (-1.030179e-08 -5.198033e-06 -7.0634044e-09) triclinic box = (-4.1109516 -2.3734468 -6.4480115) to (4.1109516 2.3734468 6.4480115) with tilt (-1.030179e-08 -5.198033e-06 -7.0634044e-09) triclinic box = (-4.1109516 -2.3734468 -6.4496239) to (4.1109516 2.3734468 6.4496239) with tilt (-1.030179e-08 -5.198033e-06 -7.0634044e-09) triclinic box = (-4.1109516 -2.3734468 -6.4496239) to (4.1109516 2.3734468 6.4496239) with tilt (-1.0304366e-08 -5.198033e-06 -7.0634044e-09) triclinic box = (-4.1109516 -2.3734468 -6.4496239) to (4.1109516 2.3734468 6.4496239) with tilt (-1.0304366e-08 -5.1993329e-06 -7.0634044e-09) triclinic box = (-4.1109516 -2.3734468 -6.4496239) to (4.1109516 2.3734468 6.4496239) with tilt (-1.0304366e-08 -5.1993329e-06 -7.0651707e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30580765 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025200162 estimated relative force accuracy = 7.5889538e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 223 0.0011073009 -10.309233 -4075.4001 -4061.6577 6681.9116 0.011100456 -0.06457938 0.0025842823 -237.73657 -4022.1072 -4008.5444 6594.5341 0.010955298 -0.063734893 0.0025504883 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41244 ave 41244 max 41244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41244 Ave neighs/atom = 687.4 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 478.70584982812670205 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 -4.1119793218262614687 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1119793218262614687 4.1119793218262614687 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1119793218262614687 4.1119793218262614687 y final -2.3740401293219624002 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1119793218262614687 4.1119793218262614687 y final -2.3740401293219624002 2.3740401293219624002 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1119793218262614687 4.1119793218262614687 y final -2.3740401293219624002 2.3740401293219624002 z final -6.4512363223832345227 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1119793218262614687 4.1119793218262614687 y final -2.3740401293219624002 2.3740401293219624002 z final -6.4512363223832345227 6.4512363223832345227 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1119793218262614687 4.1119793218262614687 y final -2.3740401293219624002 2.3740401293219624002 z final -6.4512363223832345227 6.4512363223832345227 xy final -1.0306941770873432628e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1119793218262614687 4.1119793218262614687 y final -2.3740401293219624002 2.3740401293219624002 z final -6.4512363223832345227 6.4512363223832345227 xy final -1.0306941770873432628e-08 xz final -5.200632683986615395e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1119793218262614687 4.1119793218262614687 y final -2.3740401293219624002 2.3740401293219624002 z final -6.4512363223832345227 6.4512363223832345227 xy final -1.0306941770873432628e-08 xz final -5.200632683986615395e-06 yz final -7.0669369740671998667e-09 remap Changing box ... triclinic box = (-4.1119793 -2.3734468 -6.4496239) to (4.1119793 2.3734468 6.4496239) with tilt (-1.0304366e-08 -5.1993329e-06 -7.0651707e-09) triclinic box = (-4.1119793 -2.3740401 -6.4496239) to (4.1119793 2.3740401 6.4496239) with tilt (-1.0304366e-08 -5.1993329e-06 -7.0651707e-09) triclinic box = (-4.1119793 -2.3740401 -6.4512363) to (4.1119793 2.3740401 6.4512363) with tilt (-1.0304366e-08 -5.1993329e-06 -7.0651707e-09) triclinic box = (-4.1119793 -2.3740401 -6.4512363) to (4.1119793 2.3740401 6.4512363) with tilt (-1.0306942e-08 -5.1993329e-06 -7.0651707e-09) triclinic box = (-4.1119793 -2.3740401 -6.4512363) to (4.1119793 2.3740401 6.4512363) with tilt (-1.0306942e-08 -5.2006327e-06 -7.0651707e-09) triclinic box = (-4.1119793 -2.3740401 -6.4512363) to (4.1119793 2.3740401 6.4512363) with tilt (-1.0306942e-08 -5.2006327e-06 -7.066937e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30579565 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025213567 estimated relative force accuracy = 7.5929908e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 223 0.0025539583 -10.309221 -6283.8603 -6270.1336 4715.7273 -0.0038529773 -0.074597846 -0.006627652 -237.73629 -6201.6879 -6188.1407 4654.061 -0.003802593 -0.07362235 -0.006540984 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41244 ave 41244 max 41244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41244 Ave neighs/atom = 687.4 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 -4.1130070597222436746 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1130070597222436746 4.1130070597222436746 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1130070597222436746 4.1130070597222436746 y final -2.3746334910138693353 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1130070597222436746 4.1130070597222436746 y final -2.3746334910138693353 2.3746334910138693353 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1130070597222436746 4.1130070597222436746 y final -2.3746334910138693353 2.3746334910138693353 z final -6.4528487283623343629 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1130070597222436746 4.1130070597222436746 y final -2.3746334910138693353 2.3746334910138693353 z final -6.4528487283623343629 6.4528487283623343629 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1130070597222436746 4.1130070597222436746 y final -2.3746334910138693353 2.3746334910138693353 z final -6.4528487283623343629 6.4528487283623343629 xy final -1.0309517862293293899e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1130070597222436746 4.1130070597222436746 y final -2.3746334910138693353 2.3746334910138693353 z final -6.4528487283623343629 6.4528487283623343629 xy final -1.0309517862293293899e-08 xz final -5.2019325171993079305e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1130070597222436746 4.1130070597222436746 y final -2.3746334910138693353 2.3746334910138693353 z final -6.4528487283623343629 6.4528487283623343629 xy final -1.0309517862293293899e-08 xz final -5.2019325171993079305e-06 yz final -7.0687032667375480587e-09 remap Changing box ... triclinic box = (-4.1130071 -2.3740401 -6.4512363) to (4.1130071 2.3740401 6.4512363) with tilt (-1.0306942e-08 -5.2006327e-06 -7.066937e-09) triclinic box = (-4.1130071 -2.3746335 -6.4512363) to (4.1130071 2.3746335 6.4512363) with tilt (-1.0306942e-08 -5.2006327e-06 -7.066937e-09) triclinic box = (-4.1130071 -2.3746335 -6.4528487) to (4.1130071 2.3746335 6.4528487) with tilt (-1.0306942e-08 -5.2006327e-06 -7.066937e-09) triclinic box = (-4.1130071 -2.3746335 -6.4528487) to (4.1130071 2.3746335 6.4528487) with tilt (-1.0309518e-08 -5.2006327e-06 -7.066937e-09) triclinic box = (-4.1130071 -2.3746335 -6.4528487) to (4.1130071 2.3746335 6.4528487) with tilt (-1.0309518e-08 -5.2019325e-06 -7.066937e-09) triclinic box = (-4.1130071 -2.3746335 -6.4528487) to (4.1130071 2.3746335 6.4528487) with tilt (-1.0309518e-08 -5.2019325e-06 -7.0687033e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30578365 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025226985 estimated relative force accuracy = 7.5970317e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 223 0.0047641882 -10.309206 -8481.1555 -8467.4748 2755.1075 0.0084247267 -0.083961348 3.2709685e-05 -237.73594 -8370.2496 -8356.7479 2719.0797 0.0083145588 -0.082863408 3.2281949e-05 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41244 ave 41244 max 41244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41244 Ave neighs/atom = 687.4 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 -4.1140347976182258805 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1140347976182258805 4.1140347976182258805 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1140347976182258805 4.1140347976182258805 y final -2.3752268527057771585 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1140347976182258805 4.1140347976182258805 y final -2.3752268527057771585 2.3752268527057771585 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1140347976182258805 4.1140347976182258805 y final -2.3752268527057771585 2.3752268527057771585 z final -6.4544611343414359794 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1140347976182258805 4.1140347976182258805 y final -2.3752268527057771585 2.3752268527057771585 z final -6.4544611343414359794 6.4544611343414359794 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1140347976182258805 4.1140347976182258805 y final -2.3752268527057771585 2.3752268527057771585 z final -6.4544611343414359794 6.4544611343414359794 xy final -1.0312093953713158478e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1140347976182258805 4.1140347976182258805 y final -2.3752268527057771585 2.3752268527057771585 z final -6.4544611343414359794 6.4544611343414359794 xy final -1.0312093953713158478e-08 xz final -5.20323235041200216e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1140347976182258805 4.1140347976182258805 y final -2.3752268527057771585 2.3752268527057771585 z final -6.4544611343414359794 6.4544611343414359794 xy final -1.0312093953713158478e-08 xz final -5.20323235041200216e-06 yz final -7.070469559407897905e-09 remap Changing box ... triclinic box = (-4.1140348 -2.3746335 -6.4528487) to (4.1140348 2.3746335 6.4528487) with tilt (-1.0309518e-08 -5.2019325e-06 -7.0687033e-09) triclinic box = (-4.1140348 -2.3752269 -6.4528487) to (4.1140348 2.3752269 6.4528487) with tilt (-1.0309518e-08 -5.2019325e-06 -7.0687033e-09) triclinic box = (-4.1140348 -2.3752269 -6.4544611) to (4.1140348 2.3752269 6.4544611) with tilt (-1.0309518e-08 -5.2019325e-06 -7.0687033e-09) triclinic box = (-4.1140348 -2.3752269 -6.4544611) to (4.1140348 2.3752269 6.4544611) with tilt (-1.0312094e-08 -5.2019325e-06 -7.0687033e-09) triclinic box = (-4.1140348 -2.3752269 -6.4544611) to (4.1140348 2.3752269 6.4544611) with tilt (-1.0312094e-08 -5.2032324e-06 -7.0687033e-09) triclinic box = (-4.1140348 -2.3752269 -6.4544611) to (4.1140348 2.3752269 6.4544611) with tilt (-1.0312094e-08 -5.2032324e-06 -7.0704696e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30577166 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025240417 estimated relative force accuracy = 7.6010766e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 223 0.0069642534 -10.309185 -10668.84 -10655.198 804.71792 0.00092418798 -0.099784883 0.0048934177 -237.73547 -10529.326 -10515.862 794.19483 0.00091210262 -0.098480022 0.0048294277 Loop time of 9.02e-07 on 1 procs for 0 steps with 60 atoms 110.9% 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 | | 9.02e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41208 ave 41208 max 41208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41208 Ave neighs/atom = 686.8 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 -4.1150625355142080863 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1150625355142080863 4.1150625355142080863 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1150625355142080863 4.1150625355142080863 y final -2.3758202143976845377 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1150625355142080863 4.1150625355142080863 y final -2.3758202143976845377 2.3758202143976845377 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1150625355142080863 4.1150625355142080863 y final -2.3758202143976845377 2.3758202143976845377 z final -6.4560735403205367078 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1150625355142080863 4.1150625355142080863 y final -2.3758202143976845377 2.3758202143976845377 z final -6.4560735403205367078 6.4560735403205367078 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1150625355142080863 4.1150625355142080863 y final -2.3758202143976845377 2.3758202143976845377 z final -6.4560735403205367078 6.4560735403205367078 xy final -1.0314670045133019748e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1150625355142080863 4.1150625355142080863 y final -2.3758202143976845377 2.3758202143976845377 z final -6.4560735403205367078 6.4560735403205367078 xy final -1.0314670045133019748e-08 xz final -5.2045321836246946954e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1150625355142080863 4.1150625355142080863 y final -2.3758202143976845377 2.3758202143976845377 z final -6.4560735403205367078 6.4560735403205367078 xy final -1.0314670045133019748e-08 xz final -5.2045321836246946954e-06 yz final -7.072235852078246097e-09 remap Changing box ... triclinic box = (-4.1150625 -2.3752269 -6.4544611) to (4.1150625 2.3752269 6.4544611) with tilt (-1.0312094e-08 -5.2032324e-06 -7.0704696e-09) triclinic box = (-4.1150625 -2.3758202 -6.4544611) to (4.1150625 2.3758202 6.4544611) with tilt (-1.0312094e-08 -5.2032324e-06 -7.0704696e-09) triclinic box = (-4.1150625 -2.3758202 -6.4560735) to (4.1150625 2.3758202 6.4560735) with tilt (-1.0312094e-08 -5.2032324e-06 -7.0704696e-09) triclinic box = (-4.1150625 -2.3758202 -6.4560735) to (4.1150625 2.3758202 6.4560735) with tilt (-1.031467e-08 -5.2032324e-06 -7.0704696e-09) triclinic box = (-4.1150625 -2.3758202 -6.4560735) to (4.1150625 2.3758202 6.4560735) with tilt (-1.031467e-08 -5.2045322e-06 -7.0704696e-09) triclinic box = (-4.1150625 -2.3758202 -6.4560735) to (4.1150625 2.3758202 6.4560735) with tilt (-1.031467e-08 -5.2045322e-06 -7.0722359e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30575966 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025253861 estimated relative force accuracy = 7.6051254e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 223 0.0091530011 -10.309155 -12845.099 -12831.494 -1135.5118 0.00022950224 -0.10566013 0.0018349454 -237.73477 -12677.127 -12663.7 -1120.663 0.0002265011 -0.10427844 0.0018109503 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41172 ave 41172 max 41172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41172 Ave neighs/atom = 686.2 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 -4.1160902734101911804 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1160902734101911804 4.1160902734101911804 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1160902734101911804 4.1160902734101911804 y final -2.3764135760895919169 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1160902734101911804 4.1160902734101911804 y final -2.3764135760895919169 2.3764135760895919169 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1160902734101911804 4.1160902734101911804 y final -2.3764135760895919169 2.3764135760895919169 z final -6.4576859462996383243 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1160902734101911804 4.1160902734101911804 y final -2.3764135760895919169 2.3764135760895919169 z final -6.4576859462996383243 6.4576859462996383243 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1160902734101911804 4.1160902734101911804 y final -2.3764135760895919169 2.3764135760895919169 z final -6.4576859462996383243 6.4576859462996383243 xy final -1.0317246136552884327e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1160902734101911804 4.1160902734101911804 y final -2.3764135760895919169 2.3764135760895919169 z final -6.4576859462996383243 6.4576859462996383243 xy final -1.0317246136552884327e-08 xz final -5.2058320168373880778e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1160902734101911804 4.1160902734101911804 y final -2.3764135760895919169 2.3764135760895919169 z final -6.4576859462996383243 6.4576859462996383243 xy final -1.0317246136552884327e-08 xz final -5.2058320168373880778e-06 yz final -7.0740021447485959433e-09 remap Changing box ... triclinic box = (-4.1160903 -2.3758202 -6.4560735) to (4.1160903 2.3758202 6.4560735) with tilt (-1.031467e-08 -5.2045322e-06 -7.0722359e-09) triclinic box = (-4.1160903 -2.3764136 -6.4560735) to (4.1160903 2.3764136 6.4560735) with tilt (-1.031467e-08 -5.2045322e-06 -7.0722359e-09) triclinic box = (-4.1160903 -2.3764136 -6.4576859) to (4.1160903 2.3764136 6.4576859) with tilt (-1.031467e-08 -5.2045322e-06 -7.0722359e-09) triclinic box = (-4.1160903 -2.3764136 -6.4576859) to (4.1160903 2.3764136 6.4576859) with tilt (-1.0317246e-08 -5.2045322e-06 -7.0722359e-09) triclinic box = (-4.1160903 -2.3764136 -6.4576859) to (4.1160903 2.3764136 6.4576859) with tilt (-1.0317246e-08 -5.205832e-06 -7.0722359e-09) triclinic box = (-4.1160903 -2.3764136 -6.4576859) to (4.1160903 2.3764136 6.4576859) with tilt (-1.0317246e-08 -5.205832e-06 -7.0740021e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30574767 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025267319 estimated relative force accuracy = 7.6091781e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 223 0.011333419 -10.309116 -15009.381 -14995.786 -3065.9152 0.0017492886 -0.10424811 0.0077255318 -237.73386 -14813.107 -14799.69 -3025.823 0.0017264136 -0.10288488 0.0076245071 Loop time of 1.002e-06 on 1 procs for 0 steps with 60 atoms 99.8% 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 | | 1.002e-06 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41172 ave 41172 max 41172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41172 Ave neighs/atom = 686.2 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 -4.1171180113061742745 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1171180113061742745 4.1171180113061742745 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1171180113061742745 4.1171180113061742745 y final -2.3770069377814997402 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1171180113061742745 4.1171180113061742745 y final -2.3770069377814997402 2.3770069377814997402 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1171180113061742745 4.1171180113061742745 y final -2.3770069377814997402 2.3770069377814997402 z final -6.4592983522787390527 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1171180113061742745 4.1171180113061742745 y final -2.3770069377814997402 2.3770069377814997402 z final -6.4592983522787390527 6.4592983522787390527 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1171180113061742745 4.1171180113061742745 y final -2.3770069377814997402 2.3770069377814997402 z final -6.4592983522787390527 6.4592983522787390527 xy final -1.0319822227972748906e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1171180113061742745 4.1171180113061742745 y final -2.3770069377814997402 2.3770069377814997402 z final -6.4592983522787390527 6.4592983522787390527 xy final -1.0319822227972748906e-08 xz final -5.2071318500500823073e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1171180113061742745 4.1171180113061742745 y final -2.3770069377814997402 2.3770069377814997402 z final -6.4592983522787390527 6.4592983522787390527 xy final -1.0319822227972748906e-08 xz final -5.2071318500500823073e-06 yz final -7.0757684374189457897e-09 remap Changing box ... triclinic box = (-4.117118 -2.3764136 -6.4576859) to (4.117118 2.3764136 6.4576859) with tilt (-1.0317246e-08 -5.205832e-06 -7.0740021e-09) triclinic box = (-4.117118 -2.3770069 -6.4576859) to (4.117118 2.3770069 6.4576859) with tilt (-1.0317246e-08 -5.205832e-06 -7.0740021e-09) triclinic box = (-4.117118 -2.3770069 -6.4592984) to (4.117118 2.3770069 6.4592984) with tilt (-1.0317246e-08 -5.205832e-06 -7.0740021e-09) triclinic box = (-4.117118 -2.3770069 -6.4592984) to (4.117118 2.3770069 6.4592984) with tilt (-1.0319822e-08 -5.205832e-06 -7.0740021e-09) triclinic box = (-4.117118 -2.3770069 -6.4592984) to (4.117118 2.3770069 6.4592984) with tilt (-1.0319822e-08 -5.2071319e-06 -7.0740021e-09) triclinic box = (-4.117118 -2.3770069 -6.4592984) to (4.117118 2.3770069 6.4592984) with tilt (-1.0319822e-08 -5.2071319e-06 -7.0757684e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30573567 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.0002528079 estimated relative force accuracy = 7.6132348e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 223 0.013508023 -10.309066 -17162.46 -17148.927 -4986.0818 0.0027559022 -0.10799182 0.0056375257 -237.73272 -16938.031 -16924.675 -4920.8801 0.002719864 -0.10657964 0.0055638052 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41172 ave 41172 max 41172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41172 Ave neighs/atom = 686.2 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 -4.1181457492021555922 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1181457492021555922 4.1181457492021555922 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1181457492021555922 4.1181457492021555922 y final -2.3776002994734071194 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1181457492021555922 4.1181457492021555922 y final -2.3776002994734071194 2.3776002994734071194 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1181457492021555922 4.1181457492021555922 y final -2.3776002994734071194 2.3776002994734071194 z final -6.460910758257839781 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1181457492021555922 4.1181457492021555922 y final -2.3776002994734071194 2.3776002994734071194 z final -6.460910758257839781 6.460910758257839781 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1181457492021555922 4.1181457492021555922 y final -2.3776002994734071194 2.3776002994734071194 z final -6.460910758257839781 6.460910758257839781 xy final -1.0322398319392610176e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1181457492021555922 4.1181457492021555922 y final -2.3776002994734071194 2.3776002994734071194 z final -6.460910758257839781 6.460910758257839781 xy final -1.0322398319392610176e-08 xz final -5.2084316832627748428e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1181457492021555922 4.1181457492021555922 y final -2.3776002994734071194 2.3776002994734071194 z final -6.460910758257839781 6.460910758257839781 xy final -1.0322398319392610176e-08 xz final -5.2084316832627748428e-06 yz final -7.0775347300892939816e-09 remap Changing box ... triclinic box = (-4.1181457 -2.3770069 -6.4592984) to (4.1181457 2.3770069 6.4592984) with tilt (-1.0319822e-08 -5.2071319e-06 -7.0757684e-09) triclinic box = (-4.1181457 -2.3776003 -6.4592984) to (4.1181457 2.3776003 6.4592984) with tilt (-1.0319822e-08 -5.2071319e-06 -7.0757684e-09) triclinic box = (-4.1181457 -2.3776003 -6.4609108) to (4.1181457 2.3776003 6.4609108) with tilt (-1.0319822e-08 -5.2071319e-06 -7.0757684e-09) triclinic box = (-4.1181457 -2.3776003 -6.4609108) to (4.1181457 2.3776003 6.4609108) with tilt (-1.0322398e-08 -5.2071319e-06 -7.0757684e-09) triclinic box = (-4.1181457 -2.3776003 -6.4609108) to (4.1181457 2.3776003 6.4609108) with tilt (-1.0322398e-08 -5.2084317e-06 -7.0757684e-09) triclinic box = (-4.1181457 -2.3776003 -6.4609108) to (4.1181457 2.3776003 6.4609108) with tilt (-1.0322398e-08 -5.2084317e-06 -7.0775347e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30572368 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025294274 estimated relative force accuracy = 7.6172955e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 223 0.015668815 -10.309011 -19305.413 -19291.904 -6896.7851 -0.0012039256 -0.13218848 -0.0073893609 -237.73145 -19052.961 -19039.629 -6806.5977 -0.0011881822 -0.13045989 -0.0072927322 Loop time of 7.52e-07 on 1 procs for 0 steps with 60 atoms 133.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.52e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41028 ave 41028 max 41028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41028 Ave neighs/atom = 683.8 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 -4.1191734870981386862 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1191734870981386862 4.1191734870981386862 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1191734870981386862 4.1191734870981386862 y final -2.3781936611653144986 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1191734870981386862 4.1191734870981386862 y final -2.3781936611653144986 2.3781936611653144986 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1191734870981386862 4.1191734870981386862 y final -2.3781936611653144986 2.3781936611653144986 z final -6.4625231642369413976 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1191734870981386862 4.1191734870981386862 y final -2.3781936611653144986 2.3781936611653144986 z final -6.4625231642369413976 6.4625231642369413976 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1191734870981386862 4.1191734870981386862 y final -2.3781936611653144986 2.3781936611653144986 z final -6.4625231642369413976 6.4625231642369413976 xy final -1.0324974410812474755e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1191734870981386862 4.1191734870981386862 y final -2.3781936611653144986 2.3781936611653144986 z final -6.4625231642369413976 6.4625231642369413976 xy final -1.0324974410812474755e-08 xz final -5.2097315164754690723e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1191734870981386862 4.1191734870981386862 y final -2.3781936611653144986 2.3781936611653144986 z final -6.4625231642369413976 6.4625231642369413976 xy final -1.0324974410812474755e-08 xz final -5.2097315164754690723e-06 yz final -7.079301022759643828e-09 remap Changing box ... triclinic box = (-4.1191735 -2.3776003 -6.4609108) to (4.1191735 2.3776003 6.4609108) with tilt (-1.0322398e-08 -5.2084317e-06 -7.0775347e-09) triclinic box = (-4.1191735 -2.3781937 -6.4609108) to (4.1191735 2.3781937 6.4609108) with tilt (-1.0322398e-08 -5.2084317e-06 -7.0775347e-09) triclinic box = (-4.1191735 -2.3781937 -6.4625232) to (4.1191735 2.3781937 6.4625232) with tilt (-1.0322398e-08 -5.2084317e-06 -7.0775347e-09) triclinic box = (-4.1191735 -2.3781937 -6.4625232) to (4.1191735 2.3781937 6.4625232) with tilt (-1.0324974e-08 -5.2084317e-06 -7.0775347e-09) triclinic box = (-4.1191735 -2.3781937 -6.4625232) to (4.1191735 2.3781937 6.4625232) with tilt (-1.0324974e-08 -5.2097315e-06 -7.0775347e-09) triclinic box = (-4.1191735 -2.3781937 -6.4625232) to (4.1191735 2.3781937 6.4625232) with tilt (-1.0324974e-08 -5.2097315e-06 -7.079301e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30571169 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025307771 estimated relative force accuracy = 7.62136e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 223 0.018001058 -10.308948 -21437.431 -21423.954 -8797.7937 -0.0026068741 -0.13057665 -0.0013484249 -237.72999 -21157.099 -21143.798 -8682.7473 -0.0025727847 -0.12886913 -0.0013307919 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41028 ave 41028 max 41028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41028 Ave neighs/atom = 683.8 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 -4.1202012249941217803 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1202012249941217803 4.1202012249941217803 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1202012249941217803 4.1202012249941217803 y final -2.3787870228572223219 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1202012249941217803 4.1202012249941217803 y final -2.3787870228572223219 2.3787870228572223219 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1202012249941217803 4.1202012249941217803 y final -2.3787870228572223219 2.3787870228572223219 z final -6.4641355702160430141 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1202012249941217803 4.1202012249941217803 y final -2.3787870228572223219 2.3787870228572223219 z final -6.4641355702160430141 6.4641355702160430141 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1202012249941217803 4.1202012249941217803 y final -2.3787870228572223219 2.3787870228572223219 z final -6.4641355702160430141 6.4641355702160430141 xy final -1.0327550502232339334e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1202012249941217803 4.1202012249941217803 y final -2.3787870228572223219 2.3787870228572223219 z final -6.4641355702160430141 6.4641355702160430141 xy final -1.0327550502232339334e-08 xz final -5.2110313496881633017e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1202012249941217803 4.1202012249941217803 y final -2.3787870228572223219 2.3787870228572223219 z final -6.4641355702160430141 6.4641355702160430141 xy final -1.0327550502232339334e-08 xz final -5.2110313496881633017e-06 yz final -7.0810673154299936743e-09 remap Changing box ... triclinic box = (-4.1202012 -2.3781937 -6.4625232) to (4.1202012 2.3781937 6.4625232) with tilt (-1.0324974e-08 -5.2097315e-06 -7.079301e-09) triclinic box = (-4.1202012 -2.378787 -6.4625232) to (4.1202012 2.378787 6.4625232) with tilt (-1.0324974e-08 -5.2097315e-06 -7.079301e-09) triclinic box = (-4.1202012 -2.378787 -6.4641356) to (4.1202012 2.378787 6.4641356) with tilt (-1.0324974e-08 -5.2097315e-06 -7.079301e-09) triclinic box = (-4.1202012 -2.378787 -6.4641356) to (4.1202012 2.378787 6.4641356) with tilt (-1.0327551e-08 -5.2097315e-06 -7.079301e-09) triclinic box = (-4.1202012 -2.378787 -6.4641356) to (4.1202012 2.378787 6.4641356) with tilt (-1.0327551e-08 -5.2110313e-06 -7.079301e-09) triclinic box = (-4.1202012 -2.378787 -6.4641356) to (4.1202012 2.378787 6.4641356) with tilt (-1.0327551e-08 -5.2110313e-06 -7.0810673e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3056997 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025321281 estimated relative force accuracy = 7.6254286e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 223 0.020329179 -10.308878 -23557.601 -23544.172 -10688.418 -0.00071500933 -0.14565378 -0.003441301 -237.72837 -23249.545 -23236.291 -10548.649 -0.00070565934 -0.14374911 -0.0033963 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41028 ave 41028 max 41028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41028 Ave neighs/atom = 683.8 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 -4.1212289628901039862 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1212289628901039862 4.1212289628901039862 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1212289628901039862 4.1212289628901039862 y final -2.3793803845491297011 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1212289628901039862 4.1212289628901039862 y final -2.3793803845491297011 2.3793803845491297011 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1212289628901039862 4.1212289628901039862 y final -2.3793803845491297011 2.3793803845491297011 z final -6.4657479761951428543 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1212289628901039862 4.1212289628901039862 y final -2.3793803845491297011 2.3793803845491297011 z final -6.4657479761951428543 6.4657479761951428543 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1212289628901039862 4.1212289628901039862 y final -2.3793803845491297011 2.3793803845491297011 z final -6.4657479761951428543 6.4657479761951428543 xy final -1.0330126593652200605e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1212289628901039862 4.1212289628901039862 y final -2.3793803845491297011 2.3793803845491297011 z final -6.4657479761951428543 6.4657479761951428543 xy final -1.0330126593652200605e-08 xz final -5.2123311829008558372e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1212289628901039862 4.1212289628901039862 y final -2.3793803845491297011 2.3793803845491297011 z final -6.4657479761951428543 6.4657479761951428543 xy final -1.0330126593652200605e-08 xz final -5.2123311829008558372e-06 yz final -7.0828336081003418663e-09 remap Changing box ... triclinic box = (-4.121229 -2.378787 -6.4641356) to (4.121229 2.378787 6.4641356) with tilt (-1.0327551e-08 -5.2110313e-06 -7.0810673e-09) triclinic box = (-4.121229 -2.3793804 -6.4641356) to (4.121229 2.3793804 6.4641356) with tilt (-1.0327551e-08 -5.2110313e-06 -7.0810673e-09) triclinic box = (-4.121229 -2.3793804 -6.465748) to (4.121229 2.3793804 6.465748) with tilt (-1.0327551e-08 -5.2110313e-06 -7.0810673e-09) triclinic box = (-4.121229 -2.3793804 -6.465748) to (4.121229 2.3793804 6.465748) with tilt (-1.0330127e-08 -5.2110313e-06 -7.0810673e-09) triclinic box = (-4.121229 -2.3793804 -6.465748) to (4.121229 2.3793804 6.465748) with tilt (-1.0330127e-08 -5.2123312e-06 -7.0810673e-09) triclinic box = (-4.121229 -2.3793804 -6.465748) to (4.121229 2.3793804 6.465748) with tilt (-1.0330127e-08 -5.2123312e-06 -7.0828336e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30568771 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025334804 estimated relative force accuracy = 7.629501e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 223 0.022642909 -10.308778 -25661.364 -25647.919 -12567.011 -0.0049615355 -0.14430636 -0.006050724 -237.72606 -25325.797 -25312.528 -12402.675 -0.0048966548 -0.14241931 -0.0059716003 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41028 ave 41028 max 41028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41028 Ave neighs/atom = 683.8 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 -4.1222567007860870802 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1222567007860870802 4.1222567007860870802 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1222567007860870802 4.1222567007860870802 y final -2.3799737462410370803 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1222567007860870802 4.1222567007860870802 y final -2.3799737462410370803 2.3799737462410370803 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1222567007860870802 4.1222567007860870802 y final -2.3799737462410370803 2.3799737462410370803 z final -6.4673603821742444708 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1222567007860870802 4.1222567007860870802 y final -2.3799737462410370803 2.3799737462410370803 z final -6.4673603821742444708 6.4673603821742444708 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1222567007860870802 4.1222567007860870802 y final -2.3799737462410370803 2.3799737462410370803 z final -6.4673603821742444708 6.4673603821742444708 xy final -1.0332702685072065184e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1222567007860870802 4.1222567007860870802 y final -2.3799737462410370803 2.3799737462410370803 z final -6.4673603821742444708 6.4673603821742444708 xy final -1.0332702685072065184e-08 xz final -5.2136310161135492196e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1222567007860870802 4.1222567007860870802 y final -2.3799737462410370803 2.3799737462410370803 z final -6.4673603821742444708 6.4673603821742444708 xy final -1.0332702685072065184e-08 xz final -5.2136310161135492196e-06 yz final -7.0845999007706917126e-09 remap Changing box ... triclinic box = (-4.1222567 -2.3793804 -6.465748) to (4.1222567 2.3793804 6.465748) with tilt (-1.0330127e-08 -5.2123312e-06 -7.0828336e-09) triclinic box = (-4.1222567 -2.3799737 -6.465748) to (4.1222567 2.3799737 6.465748) with tilt (-1.0330127e-08 -5.2123312e-06 -7.0828336e-09) triclinic box = (-4.1222567 -2.3799737 -6.4673604) to (4.1222567 2.3799737 6.4673604) with tilt (-1.0330127e-08 -5.2123312e-06 -7.0828336e-09) triclinic box = (-4.1222567 -2.3799737 -6.4673604) to (4.1222567 2.3799737 6.4673604) with tilt (-1.0332703e-08 -5.2123312e-06 -7.0828336e-09) triclinic box = (-4.1222567 -2.3799737 -6.4673604) to (4.1222567 2.3799737 6.4673604) with tilt (-1.0332703e-08 -5.213631e-06 -7.0828336e-09) triclinic box = (-4.1222567 -2.3799737 -6.4673604) to (4.1222567 2.3799737 6.4673604) with tilt (-1.0332703e-08 -5.213631e-06 -7.0845999e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30567572 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.0002534834 estimated relative force accuracy = 7.6335774e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 223 0.024951731 -10.308698 -27762.211 -27748.881 -14439.317 -0.00088352498 -0.14929581 -0.0071855354 -237.72422 -27399.172 -27386.016 -14250.498 -0.00087197136 -0.14734351 -0.0070915721 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41028 ave 41028 max 41028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41028 Ave neighs/atom = 683.8 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 -4.123284438682068398 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.123284438682068398 4.123284438682068398 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.123284438682068398 4.123284438682068398 y final -2.3805671079329444595 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.123284438682068398 4.123284438682068398 y final -2.3805671079329444595 2.3805671079329444595 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.123284438682068398 4.123284438682068398 y final -2.3805671079329444595 2.3805671079329444595 z final -6.468972788153344311 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.123284438682068398 4.123284438682068398 y final -2.3805671079329444595 2.3805671079329444595 z final -6.468972788153344311 6.468972788153344311 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.123284438682068398 4.123284438682068398 y final -2.3805671079329444595 2.3805671079329444595 z final -6.468972788153344311 6.468972788153344311 xy final -1.0335278776491928108e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.123284438682068398 4.123284438682068398 y final -2.3805671079329444595 2.3805671079329444595 z final -6.468972788153344311 6.468972788153344311 xy final -1.0335278776491928108e-08 xz final -5.2149308493262426021e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.123284438682068398 4.123284438682068398 y final -2.3805671079329444595 2.3805671079329444595 z final -6.468972788153344311 6.468972788153344311 xy final -1.0335278776491928108e-08 xz final -5.2149308493262426021e-06 yz final -7.0863661934410399046e-09 remap Changing box ... triclinic box = (-4.1232844 -2.3799737 -6.4673604) to (4.1232844 2.3799737 6.4673604) with tilt (-1.0332703e-08 -5.213631e-06 -7.0845999e-09) triclinic box = (-4.1232844 -2.3805671 -6.4673604) to (4.1232844 2.3805671 6.4673604) with tilt (-1.0332703e-08 -5.213631e-06 -7.0845999e-09) triclinic box = (-4.1232844 -2.3805671 -6.4689728) to (4.1232844 2.3805671 6.4689728) with tilt (-1.0332703e-08 -5.213631e-06 -7.0845999e-09) triclinic box = (-4.1232844 -2.3805671 -6.4689728) to (4.1232844 2.3805671 6.4689728) with tilt (-1.0335279e-08 -5.213631e-06 -7.0845999e-09) triclinic box = (-4.1232844 -2.3805671 -6.4689728) to (4.1232844 2.3805671 6.4689728) with tilt (-1.0335279e-08 -5.2149308e-06 -7.0845999e-09) triclinic box = (-4.1232844 -2.3805671 -6.4689728) to (4.1232844 2.3805671 6.4689728) with tilt (-1.0335279e-08 -5.2149308e-06 -7.0863662e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30566373 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.0002536189 estimated relative force accuracy = 7.6376578e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 223 0.027252086 -10.308595 -29848.861 -29835.569 -16301.408 0.0019844934 -0.16687148 -0.00091845492 -237.72186 -29458.536 -29445.417 -16088.239 0.0019585427 -0.16468934 -0.00090644453 Loop time of 1.062e-06 on 1 procs for 0 steps with 60 atoms 282.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.062e-06 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41028 ave 41028 max 41028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41028 Ave neighs/atom = 683.8 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 -4.124312176578051492 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.124312176578051492 4.124312176578051492 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.124312176578051492 4.124312176578051492 y final -2.3811604696248522828 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.124312176578051492 4.124312176578051492 y final -2.3811604696248522828 2.3811604696248522828 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.124312176578051492 4.124312176578051492 y final -2.3811604696248522828 2.3811604696248522828 z final -6.4705851941324459276 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.124312176578051492 4.124312176578051492 y final -2.3811604696248522828 2.3811604696248522828 z final -6.4705851941324459276 6.4705851941324459276 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.124312176578051492 4.124312176578051492 y final -2.3811604696248522828 2.3811604696248522828 z final -6.4705851941324459276 6.4705851941324459276 xy final -1.0337854867911792687e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.124312176578051492 4.124312176578051492 y final -2.3811604696248522828 2.3811604696248522828 z final -6.4705851941324459276 6.4705851941324459276 xy final -1.0337854867911792687e-08 xz final -5.2162306825389359846e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.124312176578051492 4.124312176578051492 y final -2.3811604696248522828 2.3811604696248522828 z final -6.4705851941324459276 6.4705851941324459276 xy final -1.0337854867911792687e-08 xz final -5.2162306825389359846e-06 yz final -7.0881324861113897509e-09 remap Changing box ... triclinic box = (-4.1243122 -2.3805671 -6.4689728) to (4.1243122 2.3805671 6.4689728) with tilt (-1.0335279e-08 -5.2149308e-06 -7.0863662e-09) triclinic box = (-4.1243122 -2.3811605 -6.4689728) to (4.1243122 2.3811605 6.4689728) with tilt (-1.0335279e-08 -5.2149308e-06 -7.0863662e-09) triclinic box = (-4.1243122 -2.3811605 -6.4705852) to (4.1243122 2.3811605 6.4705852) with tilt (-1.0335279e-08 -5.2149308e-06 -7.0863662e-09) triclinic box = (-4.1243122 -2.3811605 -6.4705852) to (4.1243122 2.3811605 6.4705852) with tilt (-1.0337855e-08 -5.2149308e-06 -7.0863662e-09) triclinic box = (-4.1243122 -2.3811605 -6.4705852) to (4.1243122 2.3811605 6.4705852) with tilt (-1.0337855e-08 -5.2162307e-06 -7.0863662e-09) triclinic box = (-4.1243122 -2.3811605 -6.4705852) to (4.1243122 2.3811605 6.4705852) with tilt (-1.0337855e-08 -5.2162307e-06 -7.0881325e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30565175 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025375452 estimated relative force accuracy = 7.641742e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 223 0.029538232 -10.308492 -31926.104 -31912.82 -18153.419 -0.00067999428 -0.17097605 -0.0026633866 -237.71947 -31508.614 -31495.505 -17916.032 -0.00067110218 -0.16874024 -0.0026285582 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41028 ave 41028 max 41028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41028 Ave neighs/atom = 683.8 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 -4.1253399144740345861 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1253399144740345861 4.1253399144740345861 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1253399144740345861 4.1253399144740345861 y final -2.3817538313167601061 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1253399144740345861 4.1253399144740345861 y final -2.3817538313167601061 2.3817538313167601061 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1253399144740345861 4.1253399144740345861 y final -2.3817538313167601061 2.3817538313167601061 z final -6.4721976001115475441 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1253399144740345861 4.1253399144740345861 y final -2.3817538313167601061 2.3817538313167601061 z final -6.4721976001115475441 6.4721976001115475441 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1253399144740345861 4.1253399144740345861 y final -2.3817538313167601061 2.3817538313167601061 z final -6.4721976001115475441 6.4721976001115475441 xy final -1.0340430959331655612e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1253399144740345861 4.1253399144740345861 y final -2.3817538313167601061 2.3817538313167601061 z final -6.4721976001115475441 6.4721976001115475441 xy final -1.0340430959331655612e-08 xz final -5.217530515751630214e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1253399144740345861 4.1253399144740345861 y final -2.3817538313167601061 2.3817538313167601061 z final -6.4721976001115475441 6.4721976001115475441 xy final -1.0340430959331655612e-08 xz final -5.217530515751630214e-06 yz final -7.0898987787817395972e-09 remap Changing box ... triclinic box = (-4.1253399 -2.3811605 -6.4705852) to (4.1253399 2.3811605 6.4705852) with tilt (-1.0337855e-08 -5.2162307e-06 -7.0881325e-09) triclinic box = (-4.1253399 -2.3817538 -6.4705852) to (4.1253399 2.3817538 6.4705852) with tilt (-1.0337855e-08 -5.2162307e-06 -7.0881325e-09) triclinic box = (-4.1253399 -2.3817538 -6.4721976) to (4.1253399 2.3817538 6.4721976) with tilt (-1.0337855e-08 -5.2162307e-06 -7.0881325e-09) triclinic box = (-4.1253399 -2.3817538 -6.4721976) to (4.1253399 2.3817538 6.4721976) with tilt (-1.0340431e-08 -5.2162307e-06 -7.0881325e-09) triclinic box = (-4.1253399 -2.3817538 -6.4721976) to (4.1253399 2.3817538 6.4721976) with tilt (-1.0340431e-08 -5.2175305e-06 -7.0881325e-09) triclinic box = (-4.1253399 -2.3817538 -6.4721976) to (4.1253399 2.3817538 6.4721976) with tilt (-1.0340431e-08 -5.2175305e-06 -7.0898988e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30563976 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025389028 estimated relative force accuracy = 7.6458303e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 223 0.031818393 -10.308383 -33993.567 -33980.332 -19996.964 0.0038381303 -0.1715803 -0.002697866 -237.71696 -33549.042 -33535.98 -19735.469 0.0037879401 -0.16933659 -0.0026625867 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41028 ave 41028 max 41028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41028 Ave neighs/atom = 683.8 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 -4.126367652370016792 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.126367652370016792 4.126367652370016792 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.126367652370016792 4.126367652370016792 y final -2.3823471930086670412 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.126367652370016792 4.126367652370016792 y final -2.3823471930086670412 2.3823471930086670412 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.126367652370016792 4.126367652370016792 y final -2.3823471930086670412 2.3823471930086670412 z final -6.4738100060906482724 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.126367652370016792 4.126367652370016792 y final -2.3823471930086670412 2.3823471930086670412 z final -6.4738100060906482724 6.4738100060906482724 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.126367652370016792 4.126367652370016792 y final -2.3823471930086670412 2.3823471930086670412 z final -6.4738100060906482724 6.4738100060906482724 xy final -1.0343007050751518537e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.126367652370016792 4.126367652370016792 y final -2.3823471930086670412 2.3823471930086670412 z final -6.4738100060906482724 6.4738100060906482724 xy final -1.0343007050751518537e-08 xz final -5.2188303489643227495e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.126367652370016792 4.126367652370016792 y final -2.3823471930086670412 2.3823471930086670412 z final -6.4738100060906482724 6.4738100060906482724 xy final -1.0343007050751518537e-08 xz final -5.2188303489643227495e-06 yz final -7.0916650714520877892e-09 remap Changing box ... triclinic box = (-4.1263677 -2.3817538 -6.4721976) to (4.1263677 2.3817538 6.4721976) with tilt (-1.0340431e-08 -5.2175305e-06 -7.0898988e-09) triclinic box = (-4.1263677 -2.3823472 -6.4721976) to (4.1263677 2.3823472 6.4721976) with tilt (-1.0340431e-08 -5.2175305e-06 -7.0898988e-09) triclinic box = (-4.1263677 -2.3823472 -6.47381) to (4.1263677 2.3823472 6.47381) with tilt (-1.0340431e-08 -5.2175305e-06 -7.0898988e-09) triclinic box = (-4.1263677 -2.3823472 -6.47381) to (4.1263677 2.3823472 6.47381) with tilt (-1.0343007e-08 -5.2175305e-06 -7.0898988e-09) triclinic box = (-4.1263677 -2.3823472 -6.47381) to (4.1263677 2.3823472 6.47381) with tilt (-1.0343007e-08 -5.2188303e-06 -7.0898988e-09) triclinic box = (-4.1263677 -2.3823472 -6.47381) to (4.1263677 2.3823472 6.47381) with tilt (-1.0343007e-08 -5.2188303e-06 -7.0916651e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30562778 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025402616 estimated relative force accuracy = 7.6499224e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 223 0.034091224 -10.308258 -36048.673 -36035.444 -21830.378 0.0025693731 -0.18696034 -0.0020981742 -237.71409 -35577.274 -35564.218 -21544.908 0.0025357741 -0.18451551 -0.0020707369 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41028 ave 41028 max 41028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41028 Ave neighs/atom = 683.8 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 -4.127395390265999886 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.127395390265999886 4.127395390265999886 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.127395390265999886 4.127395390265999886 y final -2.3829405547005748645 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.127395390265999886 4.127395390265999886 y final -2.3829405547005748645 2.3829405547005748645 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.127395390265999886 4.127395390265999886 y final -2.3829405547005748645 2.3829405547005748645 z final -6.475422412069749889 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.127395390265999886 4.127395390265999886 y final -2.3829405547005748645 2.3829405547005748645 z final -6.475422412069749889 6.475422412069749889 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.127395390265999886 4.127395390265999886 y final -2.3829405547005748645 2.3829405547005748645 z final -6.475422412069749889 6.475422412069749889 xy final -1.0345583142171383116e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.127395390265999886 4.127395390265999886 y final -2.3829405547005748645 2.3829405547005748645 z final -6.475422412069749889 6.475422412069749889 xy final -1.0345583142171383116e-08 xz final -5.220130182177016979e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.127395390265999886 4.127395390265999886 y final -2.3829405547005748645 2.3829405547005748645 z final -6.475422412069749889 6.475422412069749889 xy final -1.0345583142171383116e-08 xz final -5.220130182177016979e-06 yz final -7.0934313641224376356e-09 remap Changing box ... triclinic box = (-4.1273954 -2.3823472 -6.47381) to (4.1273954 2.3823472 6.47381) with tilt (-1.0343007e-08 -5.2188303e-06 -7.0916651e-09) triclinic box = (-4.1273954 -2.3829406 -6.47381) to (4.1273954 2.3829406 6.47381) with tilt (-1.0343007e-08 -5.2188303e-06 -7.0916651e-09) triclinic box = (-4.1273954 -2.3829406 -6.4754224) to (4.1273954 2.3829406 6.4754224) with tilt (-1.0343007e-08 -5.2188303e-06 -7.0916651e-09) triclinic box = (-4.1273954 -2.3829406 -6.4754224) to (4.1273954 2.3829406 6.4754224) with tilt (-1.0345583e-08 -5.2188303e-06 -7.0916651e-09) triclinic box = (-4.1273954 -2.3829406 -6.4754224) to (4.1273954 2.3829406 6.4754224) with tilt (-1.0345583e-08 -5.2201302e-06 -7.0916651e-09) triclinic box = (-4.1273954 -2.3829406 -6.4754224) to (4.1273954 2.3829406 6.4754224) with tilt (-1.0345583e-08 -5.2201302e-06 -7.0934314e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3056158 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025416218 estimated relative force accuracy = 7.6540185e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 223 0.036352475 -10.308132 -38094.84 -38081.652 -23654.211 0.0082956269 -0.18565911 -0.0058721449 -237.71118 -37596.684 -37583.668 -23344.892 0.0081871472 -0.18323129 -0.0057953564 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40740 ave 40740 max 40740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40740 Ave neighs/atom = 679 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 -4.1284231281619820919 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1284231281619820919 4.1284231281619820919 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1284231281619820919 4.1284231281619820919 y final -2.3835339163924826877 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1284231281619820919 4.1284231281619820919 y final -2.3835339163924826877 2.3835339163924826877 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1284231281619820919 4.1284231281619820919 y final -2.3835339163924826877 2.3835339163924826877 z final -6.4770348180488506173 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1284231281619820919 4.1284231281619820919 y final -2.3835339163924826877 2.3835339163924826877 z final -6.4770348180488506173 6.4770348180488506173 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1284231281619820919 4.1284231281619820919 y final -2.3835339163924826877 2.3835339163924826877 z final -6.4770348180488506173 6.4770348180488506173 xy final -1.034815923359124604e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1284231281619820919 4.1284231281619820919 y final -2.3835339163924826877 2.3835339163924826877 z final -6.4770348180488506173 6.4770348180488506173 xy final -1.034815923359124604e-08 xz final -5.2214300153897103614e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1284231281619820919 4.1284231281619820919 y final -2.3835339163924826877 2.3835339163924826877 z final -6.4770348180488506173 6.4770348180488506173 xy final -1.034815923359124604e-08 xz final -5.2214300153897103614e-06 yz final -7.0951976567927874819e-09 remap Changing box ... triclinic box = (-4.1284231 -2.3829406 -6.4754224) to (4.1284231 2.3829406 6.4754224) with tilt (-1.0345583e-08 -5.2201302e-06 -7.0934314e-09) triclinic box = (-4.1284231 -2.3835339 -6.4754224) to (4.1284231 2.3835339 6.4754224) with tilt (-1.0345583e-08 -5.2201302e-06 -7.0934314e-09) triclinic box = (-4.1284231 -2.3835339 -6.4770348) to (4.1284231 2.3835339 6.4770348) with tilt (-1.0345583e-08 -5.2201302e-06 -7.0934314e-09) triclinic box = (-4.1284231 -2.3835339 -6.4770348) to (4.1284231 2.3835339 6.4770348) with tilt (-1.0348159e-08 -5.2201302e-06 -7.0934314e-09) triclinic box = (-4.1284231 -2.3835339 -6.4770348) to (4.1284231 2.3835339 6.4770348) with tilt (-1.0348159e-08 -5.22143e-06 -7.0934314e-09) triclinic box = (-4.1284231 -2.3835339 -6.4770348) to (4.1284231 2.3835339 6.4770348) with tilt (-1.0348159e-08 -5.22143e-06 -7.0951977e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30560381 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025429832 estimated relative force accuracy = 7.6581185e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 223 0.038602412 -10.307995 -40129.143 -40115.986 -25468.799 0.0012846437 -0.20433448 0.0018339458 -237.70802 -39604.385 -39591.399 -25135.75 0.0012678447 -0.20166246 0.0018099637 Loop time of 1.002e-06 on 1 procs for 0 steps with 60 atoms 199.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.002e-06 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40740 ave 40740 max 40740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40740 Ave neighs/atom = 679 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 -4.1294508660579642978 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1294508660579642978 4.1294508660579642978 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1294508660579642978 4.1294508660579642978 y final -2.3841272780843896228 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1294508660579642978 4.1294508660579642978 y final -2.3841272780843896228 2.3841272780843896228 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1294508660579642978 4.1294508660579642978 y final -2.3841272780843896228 2.3841272780843896228 z final -6.4786472240279513457 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1294508660579642978 4.1294508660579642978 y final -2.3841272780843896228 2.3841272780843896228 z final -6.4786472240279513457 6.4786472240279513457 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1294508660579642978 4.1294508660579642978 y final -2.3841272780843896228 2.3841272780843896228 z final -6.4786472240279513457 6.4786472240279513457 xy final -1.0350735325011108965e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1294508660579642978 4.1294508660579642978 y final -2.3841272780843896228 2.3841272780843896228 z final -6.4786472240279513457 6.4786472240279513457 xy final -1.0350735325011108965e-08 xz final -5.2227298486024037439e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1294508660579642978 4.1294508660579642978 y final -2.3841272780843896228 2.3841272780843896228 z final -6.4786472240279513457 6.4786472240279513457 xy final -1.0350735325011108965e-08 xz final -5.2227298486024037439e-06 yz final -7.0969639494631356739e-09 remap Changing box ... triclinic box = (-4.1294509 -2.3835339 -6.4770348) to (4.1294509 2.3835339 6.4770348) with tilt (-1.0348159e-08 -5.22143e-06 -7.0951977e-09) triclinic box = (-4.1294509 -2.3841273 -6.4770348) to (4.1294509 2.3841273 6.4770348) with tilt (-1.0348159e-08 -5.22143e-06 -7.0951977e-09) triclinic box = (-4.1294509 -2.3841273 -6.4786472) to (4.1294509 2.3841273 6.4786472) with tilt (-1.0348159e-08 -5.22143e-06 -7.0951977e-09) triclinic box = (-4.1294509 -2.3841273 -6.4786472) to (4.1294509 2.3841273 6.4786472) with tilt (-1.0350735e-08 -5.22143e-06 -7.0951977e-09) triclinic box = (-4.1294509 -2.3841273 -6.4786472) to (4.1294509 2.3841273 6.4786472) with tilt (-1.0350735e-08 -5.2227298e-06 -7.0951977e-09) triclinic box = (-4.1294509 -2.3841273 -6.4786472) to (4.1294509 2.3841273 6.4786472) with tilt (-1.0350735e-08 -5.2227298e-06 -7.0969639e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30559183 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.0002544346 estimated relative force accuracy = 7.6622224e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 223 0.040850181 -10.307853 -42153.75 -42140.628 -27274.6 0.0037494161 -0.20995528 -0.0034337193 -237.70475 -41602.517 -41589.566 -26917.937 0.0037003859 -0.20720975 -0.0033888175 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40740 ave 40740 max 40740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40740 Ave neighs/atom = 679 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 -4.1304786039539473919 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1304786039539473919 4.1304786039539473919 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1304786039539473919 4.1304786039539473919 y final -2.3847206397762974461 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1304786039539473919 4.1304786039539473919 y final -2.3847206397762974461 2.3847206397762974461 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1304786039539473919 4.1304786039539473919 y final -2.3847206397762974461 2.3847206397762974461 z final -6.4802596300070529622 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1304786039539473919 4.1304786039539473919 y final -2.3847206397762974461 2.3847206397762974461 z final -6.4802596300070529622 6.4802596300070529622 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1304786039539473919 4.1304786039539473919 y final -2.3847206397762974461 2.3847206397762974461 z final -6.4802596300070529622 6.4802596300070529622 xy final -1.0353311416430973544e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1304786039539473919 4.1304786039539473919 y final -2.3847206397762974461 2.3847206397762974461 z final -6.4802596300070529622 6.4802596300070529622 xy final -1.0353311416430973544e-08 xz final -5.2240296818150971263e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1304786039539473919 4.1304786039539473919 y final -2.3847206397762974461 2.3847206397762974461 z final -6.4802596300070529622 6.4802596300070529622 xy final -1.0353311416430973544e-08 xz final -5.2240296818150971263e-06 yz final -7.0987302421334855202e-09 remap Changing box ... triclinic box = (-4.1304786 -2.3841273 -6.4786472) to (4.1304786 2.3841273 6.4786472) with tilt (-1.0350735e-08 -5.2227298e-06 -7.0969639e-09) triclinic box = (-4.1304786 -2.3847206 -6.4786472) to (4.1304786 2.3847206 6.4786472) with tilt (-1.0350735e-08 -5.2227298e-06 -7.0969639e-09) triclinic box = (-4.1304786 -2.3847206 -6.4802596) to (4.1304786 2.3847206 6.4802596) with tilt (-1.0350735e-08 -5.2227298e-06 -7.0969639e-09) triclinic box = (-4.1304786 -2.3847206 -6.4802596) to (4.1304786 2.3847206 6.4802596) with tilt (-1.0353311e-08 -5.2227298e-06 -7.0969639e-09) triclinic box = (-4.1304786 -2.3847206 -6.4802596) to (4.1304786 2.3847206 6.4802596) with tilt (-1.0353311e-08 -5.2240297e-06 -7.0969639e-09) triclinic box = (-4.1304786 -2.3847206 -6.4802596) to (4.1304786 2.3847206 6.4802596) with tilt (-1.0353311e-08 -5.2240297e-06 -7.0987302e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30557985 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025457101 estimated relative force accuracy = 7.6663303e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 223 0.043080453 -10.307703 -44169.365 -44156.279 -29071.611 0.0035501544 -0.22089767 -0.0029142061 -237.70128 -43591.774 -43578.859 -28691.449 0.00350373 -0.21800905 -0.0028760978 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40740 ave 40740 max 40740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40740 Ave neighs/atom = 679 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 -4.1315063418499295977 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1315063418499295977 4.1315063418499295977 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1315063418499295977 4.1315063418499295977 y final -2.3853140014682043812 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1315063418499295977 4.1315063418499295977 y final -2.3853140014682043812 2.3853140014682043812 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1315063418499295977 4.1315063418499295977 y final -2.3853140014682043812 2.3853140014682043812 z final -6.4818720359861528024 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1315063418499295977 4.1315063418499295977 y final -2.3853140014682043812 2.3853140014682043812 z final -6.4818720359861528024 6.4818720359861528024 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1315063418499295977 4.1315063418499295977 y final -2.3853140014682043812 2.3853140014682043812 z final -6.4818720359861528024 6.4818720359861528024 xy final -1.0355887507850834814e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1315063418499295977 4.1315063418499295977 y final -2.3853140014682043812 2.3853140014682043812 z final -6.4818720359861528024 6.4818720359861528024 xy final -1.0355887507850834814e-08 xz final -5.2253295150277905088e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1315063418499295977 4.1315063418499295977 y final -2.3853140014682043812 2.3853140014682043812 z final -6.4818720359861528024 6.4818720359861528024 xy final -1.0355887507850834814e-08 xz final -5.2253295150277905088e-06 yz final -7.1004965348038337122e-09 remap Changing box ... triclinic box = (-4.1315063 -2.3847206 -6.4802596) to (4.1315063 2.3847206 6.4802596) with tilt (-1.0353311e-08 -5.2240297e-06 -7.0987302e-09) triclinic box = (-4.1315063 -2.385314 -6.4802596) to (4.1315063 2.385314 6.4802596) with tilt (-1.0353311e-08 -5.2240297e-06 -7.0987302e-09) triclinic box = (-4.1315063 -2.385314 -6.481872) to (4.1315063 2.385314 6.481872) with tilt (-1.0353311e-08 -5.2240297e-06 -7.0987302e-09) triclinic box = (-4.1315063 -2.385314 -6.481872) to (4.1315063 2.385314 6.481872) with tilt (-1.0355888e-08 -5.2240297e-06 -7.0987302e-09) triclinic box = (-4.1315063 -2.385314 -6.481872) to (4.1315063 2.385314 6.481872) with tilt (-1.0355888e-08 -5.2253295e-06 -7.0987302e-09) triclinic box = (-4.1315063 -2.385314 -6.481872) to (4.1315063 2.385314 6.481872) with tilt (-1.0355888e-08 -5.2253295e-06 -7.1004965e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30556788 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025470754 estimated relative force accuracy = 7.670442e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 223 0.045306174 -10.307544 -46171.994 -46158.945 -30857.594 0.0069557041 -0.22536699 -0.00066604097 -237.69761 -45568.215 -45555.337 -30454.077 0.0068647462 -0.22241993 -0.00065733133 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40488 ave 40488 max 40488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40488 Ave neighs/atom = 674.8 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 print "=============== Isotropic scan result =========================" =============== Isotropic scan result ========================= print "Minumum pressure ${minpress} found at scale ${argminscale} at step number ${argminstep}" Minumum pressure 478.70584982812670205 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 -4.1109515839302783746 $(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 -4.1109515839302783746 4.1109515839302783746 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 -4.1109515839302783746 4.1109515839302783746 y final -2.3734467676300545769 $(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 -4.1109515839302783746 4.1109515839302783746 y final -2.3734467676300545769 2.3734467676300545769 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 -4.1109515839302783746 4.1109515839302783746 y final -2.3734467676300545769 2.3734467676300545769 z final -6.4496239164041329062 $(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 -4.1109515839302783746 4.1109515839302783746 y final -2.3734467676300545769 2.3734467676300545769 z final -6.4496239164041329062 6.4496239164041329062 xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -4.1109515839302783746 4.1109515839302783746 y final -2.3734467676300545769 2.3734467676300545769 z final -6.4496239164041329062 6.4496239164041329062 xy final -1.0304365679453568049e-08 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -4.1109515839302783746 4.1109515839302783746 y final -2.3734467676300545769 2.3734467676300545769 z final -6.4496239164041329062 6.4496239164041329062 xy final -1.0304365679453568049e-08 xz final -5.1993328507739211656e-06 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -4.1109515839302783746 4.1109515839302783746 y final -2.3734467676300545769 2.3734467676300545769 z final -6.4496239164041329062 6.4496239164041329062 xy final -1.0304365679453568049e-08 xz final -5.1993328507739211656e-06 yz final -7.0651706813968500204e-09 remap Changing box ... triclinic box = (-4.1109516 -2.385314 -6.481872) to (4.1109516 2.385314 6.481872) with tilt (-1.0355888e-08 -5.2253295e-06 -7.1004965e-09) triclinic box = (-4.1109516 -2.3734468 -6.481872) to (4.1109516 2.3734468 6.481872) with tilt (-1.0355888e-08 -5.2253295e-06 -7.1004965e-09) triclinic box = (-4.1109516 -2.3734468 -6.4496239) to (4.1109516 2.3734468 6.4496239) with tilt (-1.0355888e-08 -5.2253295e-06 -7.1004965e-09) triclinic box = (-4.1109516 -2.3734468 -6.4496239) to (4.1109516 2.3734468 6.4496239) with tilt (-1.0304366e-08 -5.2253295e-06 -7.1004965e-09) triclinic box = (-4.1109516 -2.3734468 -6.4496239) to (4.1109516 2.3734468 6.4496239) with tilt (-1.0304366e-08 -5.1993329e-06 -7.1004965e-09) triclinic box = (-4.1109516 -2.3734468 -6.4496239) to (4.1109516 2.3734468 6.4496239) with tilt (-1.0304366e-08 -5.1993329e-06 -7.0651707e-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) = 0.30580765 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025200162 estimated relative force accuracy = 7.5889538e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 8.836 | 8.836 | 8.836 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 223 0 -10.309233 -4075.4001 -4061.6577 6681.9116 0.011100461 -0.064579376 0.0025842837 -237.73657 -4022.1072 -4008.5444 6594.5341 0.010955303 -0.063734888 0.0025504897 245 0 -10.30929 -77.311449 -77.100482 196.22629 -0.00018733781 -0.023300631 -0.0021279922 -237.73787 -76.300468 -76.092259 193.66029 -0.00018488804 -0.022995935 -0.002100165 Loop time of 0.0986223 on 1 procs for 22 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 = -237.736566582214 -237.737869321595 -237.737869321595 Force two-norm initial, final = 63.870591 1.597051 Force max component initial, final = 48.385493 1.386629 Final line search alpha, max atom move = 2.8170838e-07 3.90625e-07 Iterations, force evaluations = 22 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040161 | 0.040161 | 0.040161 | 0.0 | 40.72 Bond | 9.749e-06 | 9.749e-06 | 9.749e-06 | 0.0 | 0.01 Kspace | 0.019567 | 0.019567 | 0.019567 | 0.0 | 19.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00093645 | 0.00093645 | 0.00093645 | 0.0 | 0.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7772e-05 | 1.7772e-05 | 1.7772e-05 | 0.0 | 0.02 Other | | 0.03793 | | | 38.46 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41244 ave 41244 max 41244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41244 Ave neighs/atom = 687.4 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) = 0.30578157 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025249637 estimated relative force accuracy = 7.6038531e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 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) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 245 0.027741998 -10.30929 -77.35225 -77.14067 191.76002 -0.0001841937 -0.021383132 -0.0021410772 -237.73787 -76.340736 -76.131922 189.25243 -0.00018178505 -0.02110351 -0.0021130789 295 0.00175063 -10.3093 -1415.9101 -1412.3493 1007.0053 -0.0015507851 0.38721309 0.0065924392 -237.73811 -1397.3946 -1393.8804 993.83699 -0.0015305059 0.38214961 0.0065062316 Loop time of 0.0800536 on 1 procs for 50 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 = -237.737869368186 -237.738106855681 -237.738106933413 Force two-norm initial, final = 3.7759265 0.1937788 Force max component initial, final = 0.63974568 0.040370487 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 50 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05284 | 0.05284 | 0.05284 | 0.0 | 66.01 Bond | 1.3344e-05 | 1.3344e-05 | 1.3344e-05 | 0.0 | 0.02 Kspace | 0.025701 | 0.025701 | 0.025701 | 0.0 | 32.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012478 | 0.0012478 | 0.0012478 | 0.0 | 1.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002519 | | | 0.31 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41388 ave 41388 max 41388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41388 Ave neighs/atom = 689.8 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 -4.1067803204603228195 variable xhi_orig string $(xhi) variable xhi_orig string 4.1067803204603228195 variable ylo_orig string $(ylo) variable ylo_orig string -2.3710473258733388846 variable yhi_orig string $(yhi) variable yhi_orig string 2.3710473258733388846 variable zlo_orig string $(zlo) variable zlo_orig string -6.4631681266285827547 variable zhi_orig string $(zhi) variable zhi_orig string 6.4631681266285827547 variable xy_orig string $(xy) variable xy_orig string 4.0438445827131161151e-09 variable xz_orig string $(xz) variable xz_orig string -5.4014724784985773394e-06 variable yz_orig string $(yz) variable yz_orig string -7.1314620564344249164e-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 -4.086246418858021201 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.086246418858021201 4.086246418858021201 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.086246418858021201 4.086246418858021201 y final -2.35919208924397239 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.086246418858021201 4.086246418858021201 y final -2.35919208924397239 2.35919208924397239 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.086246418858021201 4.086246418858021201 y final -2.35919208924397239 2.35919208924397239 z final -6.4308522859954395656 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.086246418858021201 4.086246418858021201 y final -2.35919208924397239 2.35919208924397239 z final -6.4308522859954395656 6.4308522859954395656 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.086246418858021201 4.086246418858021201 y final -2.35919208924397239 2.35919208924397239 z final -6.4308522859954395656 6.4308522859954395656 xy final 4.0236253597995506669e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.086246418858021201 4.086246418858021201 y final -2.35919208924397239 2.35919208924397239 z final -6.4308522859954395656 6.4308522859954395656 xy final 4.0236253597995506669e-09 xz final -5.3744651161060841477e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.086246418858021201 4.086246418858021201 y final -2.35919208924397239 2.35919208924397239 z final -6.4308522859954395656 6.4308522859954395656 xy final 4.0236253597995506669e-09 xz final -5.3744651161060841477e-06 yz final -7.095804746152252858e-09 remap Changing box ... triclinic box = (-4.0862464 -2.3710473 -6.4631681) to (4.0862464 2.3710473 6.4631681) with tilt (4.0438446e-09 -5.4014725e-06 -7.1314621e-09) triclinic box = (-4.0862464 -2.3591921 -6.4631681) to (4.0862464 2.3591921 6.4631681) with tilt (4.0438446e-09 -5.4014725e-06 -7.1314621e-09) triclinic box = (-4.0862464 -2.3591921 -6.4308523) to (4.0862464 2.3591921 6.4308523) with tilt (4.0438446e-09 -5.4014725e-06 -7.1314621e-09) triclinic box = (-4.0862464 -2.3591921 -6.4308523) to (4.0862464 2.3591921 6.4308523) with tilt (4.0236254e-09 -5.4014725e-06 -7.1314621e-09) triclinic box = (-4.0862464 -2.3591921 -6.4308523) to (4.0862464 2.3591921 6.4308523) with tilt (4.0236254e-09 -5.3744651e-06 -7.1314621e-09) triclinic box = (-4.0862464 -2.3591921 -6.4308523) to (4.0862464 2.3591921 6.4308523) with tilt (4.0236254e-09 -5.3744651e-06 -7.0958047e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30602192 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00024983262 estimated relative force accuracy = 7.5236351e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 295 0.05291269 -10.307629 45292.828 45296.583 42426.649 0.00017656087 0.49050303 -0.00040001421 -237.69958 44700.546 44704.252 41871.847 0.00017425203 0.48408885 -0.00039478333 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41820 ave 41820 max 41820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41820 Ave neighs/atom = 697 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 43758.881652684511209 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 -4.0872731139381359711 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0872731139381359711 4.0872731139381359711 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0872731139381359711 4.0872731139381359711 y final -2.3597848510754406703 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0872731139381359711 4.0872731139381359711 y final -2.3597848510754406703 2.3597848510754406703 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0872731139381359711 4.0872731139381359711 y final -2.3597848510754406703 2.3597848510754406703 z final -6.4324680780270968583 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0872731139381359711 4.0872731139381359711 y final -2.3597848510754406703 2.3597848510754406703 z final -6.4324680780270968583 6.4324680780270968583 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0872731139381359711 4.0872731139381359711 y final -2.3597848510754406703 2.3597848510754406703 z final -6.4324680780270968583 6.4324680780270968583 xy final 4.0246363209452284016e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0872731139381359711 4.0872731139381359711 y final -2.3597848510754406703 2.3597848510754406703 z final -6.4324680780270968583 6.4324680780270968583 xy final 4.0246363209452284016e-09 xz final -5.3758154842257089767e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0872731139381359711 4.0872731139381359711 y final -2.3597848510754406703 2.3597848510754406703 z final -6.4324680780270968583 6.4324680780270968583 xy final 4.0246363209452284016e-09 xz final -5.3758154842257089767e-06 yz final -7.09758761166636113e-09 remap Changing box ... triclinic box = (-4.0872731 -2.3591921 -6.4308523) to (4.0872731 2.3591921 6.4308523) with tilt (4.0236254e-09 -5.3744651e-06 -7.0958047e-09) triclinic box = (-4.0872731 -2.3597849 -6.4308523) to (4.0872731 2.3597849 6.4308523) with tilt (4.0236254e-09 -5.3744651e-06 -7.0958047e-09) triclinic box = (-4.0872731 -2.3597849 -6.4324681) to (4.0872731 2.3597849 6.4324681) with tilt (4.0236254e-09 -5.3744651e-06 -7.0958047e-09) triclinic box = (-4.0872731 -2.3597849 -6.4324681) to (4.0872731 2.3597849 6.4324681) with tilt (4.0246363e-09 -5.3744651e-06 -7.0958047e-09) triclinic box = (-4.0872731 -2.3597849 -6.4324681) to (4.0872731 2.3597849 6.4324681) with tilt (4.0246363e-09 -5.3758155e-06 -7.0958047e-09) triclinic box = (-4.0872731 -2.3597849 -6.4324681) to (4.0872731 2.3597849 6.4324681) with tilt (4.0246363e-09 -5.3758155e-06 -7.0975876e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30600989 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00024996455 estimated relative force accuracy = 7.5276082e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 295 0.050255116 -10.307795 42842.899 42846.629 40254.115 -0.0094469898 0.48479585 -0.00087132821 -237.70339 42282.654 42286.335 39727.723 -0.0093234541 0.4784563 -0.00085993408 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41820 ave 41820 max 41820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41820 Ave neighs/atom = 697 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 41432.237159302581858 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 -4.0882998090182516293 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0882998090182516293 4.0882998090182516293 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0882998090182516293 4.0882998090182516293 y final -2.3603776129069089507 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0882998090182516293 4.0882998090182516293 y final -2.3603776129069089507 2.3603776129069089507 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0882998090182516293 4.0882998090182516293 y final -2.3603776129069089507 2.3603776129069089507 z final -6.434083870058754151 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0882998090182516293 4.0882998090182516293 y final -2.3603776129069089507 2.3603776129069089507 z final -6.434083870058754151 6.434083870058754151 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0882998090182516293 4.0882998090182516293 y final -2.3603776129069089507 2.3603776129069089507 z final -6.434083870058754151 6.434083870058754151 xy final 4.0256472820909069635e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0882998090182516293 4.0882998090182516293 y final -2.3603776129069089507 2.3603776129069089507 z final -6.434083870058754151 6.434083870058754151 xy final 4.0256472820909069635e-09 xz final -5.3771658523453338057e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0882998090182516293 4.0882998090182516293 y final -2.3603776129069089507 2.3603776129069089507 z final -6.434083870058754151 6.434083870058754151 xy final 4.0256472820909069635e-09 xz final -5.3771658523453338057e-06 yz final -7.0993704771804702292e-09 remap Changing box ... triclinic box = (-4.0882998 -2.3597849 -6.4324681) to (4.0882998 2.3597849 6.4324681) with tilt (4.0246363e-09 -5.3758155e-06 -7.0975876e-09) triclinic box = (-4.0882998 -2.3603776 -6.4324681) to (4.0882998 2.3603776 6.4324681) with tilt (4.0246363e-09 -5.3758155e-06 -7.0975876e-09) triclinic box = (-4.0882998 -2.3603776 -6.4340839) to (4.0882998 2.3603776 6.4340839) with tilt (4.0246363e-09 -5.3758155e-06 -7.0975876e-09) triclinic box = (-4.0882998 -2.3603776 -6.4340839) to (4.0882998 2.3603776 6.4340839) with tilt (4.0256473e-09 -5.3758155e-06 -7.0975876e-09) triclinic box = (-4.0882998 -2.3603776 -6.4340839) to (4.0882998 2.3603776 6.4340839) with tilt (4.0256473e-09 -5.3771659e-06 -7.0975876e-09) triclinic box = (-4.0882998 -2.3603776 -6.4340839) to (4.0882998 2.3603776 6.4340839) with tilt (4.0256473e-09 -5.3771659e-06 -7.0993705e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30599786 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025009662 estimated relative force accuracy = 7.5315853e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 295 0.047611939 -10.307956 40403.131 40406.864 38091.907 0.0046966719 0.47779041 -0.0018441019 -237.70712 39874.79 39878.474 37593.79 0.0046352548 0.47154248 -0.0018199871 Loop time of 5.701e-06 on 1 procs for 0 steps with 60 atoms 17.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.701e-06 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41820 ave 41820 max 41820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41820 Ave neighs/atom = 697 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 39115.684517064139072 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 -4.0893265040983663994 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0893265040983663994 4.0893265040983663994 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0893265040983663994 4.0893265040983663994 y final -2.360970374738377231 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0893265040983663994 4.0893265040983663994 y final -2.360970374738377231 2.360970374738377231 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0893265040983663994 4.0893265040983663994 y final -2.360970374738377231 2.360970374738377231 z final -6.4356996620904114437 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0893265040983663994 4.0893265040983663994 y final -2.360970374738377231 2.360970374738377231 z final -6.4356996620904114437 6.4356996620904114437 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0893265040983663994 4.0893265040983663994 y final -2.360970374738377231 2.360970374738377231 z final -6.4356996620904114437 6.4356996620904114437 xy final 4.0266582432365855255e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0893265040983663994 4.0893265040983663994 y final -2.360970374738377231 2.360970374738377231 z final -6.4356996620904114437 6.4356996620904114437 xy final 4.0266582432365855255e-09 xz final -5.3785162204649586347e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0893265040983663994 4.0893265040983663994 y final -2.360970374738377231 2.360970374738377231 z final -6.4356996620904114437 6.4356996620904114437 xy final 4.0266582432365855255e-09 xz final -5.3785162204649586347e-06 yz final -7.1011533426945785013e-09 remap Changing box ... triclinic box = (-4.0893265 -2.3603776 -6.4340839) to (4.0893265 2.3603776 6.4340839) with tilt (4.0256473e-09 -5.3771659e-06 -7.0993705e-09) triclinic box = (-4.0893265 -2.3609704 -6.4340839) to (4.0893265 2.3609704 6.4340839) with tilt (4.0256473e-09 -5.3771659e-06 -7.0993705e-09) triclinic box = (-4.0893265 -2.3609704 -6.4356997) to (4.0893265 2.3609704 6.4356997) with tilt (4.0256473e-09 -5.3771659e-06 -7.0993705e-09) triclinic box = (-4.0893265 -2.3609704 -6.4356997) to (4.0893265 2.3609704 6.4356997) with tilt (4.0266582e-09 -5.3771659e-06 -7.0993705e-09) triclinic box = (-4.0893265 -2.3609704 -6.4356997) to (4.0893265 2.3609704 6.4356997) with tilt (4.0266582e-09 -5.3785162e-06 -7.0993705e-09) triclinic box = (-4.0893265 -2.3609704 -6.4356997) to (4.0893265 2.3609704 6.4356997) with tilt (4.0266582e-09 -5.3785162e-06 -7.1011533e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30598584 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025022882 estimated relative force accuracy = 7.5355665e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 295 0.044974101 -10.308103 37978.86 37982.573 35941.546 -0.001601108 0.47197089 -0.0024271949 -237.71051 37482.22 37485.885 35471.548 -0.0015801707 0.46579905 -0.0023954551 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41784 ave 41784 max 41784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41784 Ave neighs/atom = 696.4 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 36813.218038720879122 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 -4.0903531991784811694 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0903531991784811694 4.0903531991784811694 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0903531991784811694 4.0903531991784811694 y final -2.3615631365698455113 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0903531991784811694 4.0903531991784811694 y final -2.3615631365698455113 2.3615631365698455113 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0903531991784811694 4.0903531991784811694 y final -2.3615631365698455113 2.3615631365698455113 z final -6.4373154541220687364 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0903531991784811694 4.0903531991784811694 y final -2.3615631365698455113 2.3615631365698455113 z final -6.4373154541220687364 6.4373154541220687364 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0903531991784811694 4.0903531991784811694 y final -2.3615631365698455113 2.3615631365698455113 z final -6.4373154541220687364 6.4373154541220687364 xy final 4.0276692043822632602e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0903531991784811694 4.0903531991784811694 y final -2.3615631365698455113 2.3615631365698455113 z final -6.4373154541220687364 6.4373154541220687364 xy final 4.0276692043822632602e-09 xz final -5.3798665885845826167e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0903531991784811694 4.0903531991784811694 y final -2.3615631365698455113 2.3615631365698455113 z final -6.4373154541220687364 6.4373154541220687364 xy final 4.0276692043822632602e-09 xz final -5.3798665885845826167e-06 yz final -7.1029362082086876005e-09 remap Changing box ... triclinic box = (-4.0903532 -2.3609704 -6.4356997) to (4.0903532 2.3609704 6.4356997) with tilt (4.0266582e-09 -5.3785162e-06 -7.1011533e-09) triclinic box = (-4.0903532 -2.3615631 -6.4356997) to (4.0903532 2.3615631 6.4356997) with tilt (4.0266582e-09 -5.3785162e-06 -7.1011533e-09) triclinic box = (-4.0903532 -2.3615631 -6.4373155) to (4.0903532 2.3615631 6.4373155) with tilt (4.0266582e-09 -5.3785162e-06 -7.1011533e-09) triclinic box = (-4.0903532 -2.3615631 -6.4373155) to (4.0903532 2.3615631 6.4373155) with tilt (4.0276692e-09 -5.3785162e-06 -7.1011533e-09) triclinic box = (-4.0903532 -2.3615631 -6.4373155) to (4.0903532 2.3615631 6.4373155) with tilt (4.0276692e-09 -5.3798666e-06 -7.1011533e-09) triclinic box = (-4.0903532 -2.3615631 -6.4373155) to (4.0903532 2.3615631 6.4373155) with tilt (4.0276692e-09 -5.3798666e-06 -7.1029362e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30597382 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025036115 estimated relative force accuracy = 7.5395515e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 295 0.042348636 -10.308244 35566.018 35569.724 33802.876 0.0015354501 0.46825649 0.00146778 -237.71375 35100.93 35104.588 33360.845 0.0015153715 0.46213323 0.0014485863 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41712 ave 41712 max 41712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41712 Ave neighs/atom = 695.2 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 34522.121183103976364 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 -4.0913798942585968277 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0913798942585968277 4.0913798942585968277 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0913798942585968277 4.0913798942585968277 y final -2.3621558984013137916 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0913798942585968277 4.0913798942585968277 y final -2.3621558984013137916 2.3621558984013137916 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0913798942585968277 4.0913798942585968277 y final -2.3621558984013137916 2.3621558984013137916 z final -6.4389312461537251409 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0913798942585968277 4.0913798942585968277 y final -2.3621558984013137916 2.3621558984013137916 z final -6.4389312461537251409 6.4389312461537251409 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0913798942585968277 4.0913798942585968277 y final -2.3621558984013137916 2.3621558984013137916 z final -6.4389312461537251409 6.4389312461537251409 xy final 4.0286801655279418221e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0913798942585968277 4.0913798942585968277 y final -2.3621558984013137916 2.3621558984013137916 z final -6.4389312461537251409 6.4389312461537251409 xy final 4.0286801655279418221e-09 xz final -5.3812169567042074457e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0913798942585968277 4.0913798942585968277 y final -2.3621558984013137916 2.3621558984013137916 z final -6.4389312461537251409 6.4389312461537251409 xy final 4.0286801655279418221e-09 xz final -5.3812169567042074457e-06 yz final -7.1047190737227958726e-09 remap Changing box ... triclinic box = (-4.0913799 -2.3615631 -6.4373155) to (4.0913799 2.3615631 6.4373155) with tilt (4.0276692e-09 -5.3798666e-06 -7.1029362e-09) triclinic box = (-4.0913799 -2.3621559 -6.4373155) to (4.0913799 2.3621559 6.4373155) with tilt (4.0276692e-09 -5.3798666e-06 -7.1029362e-09) triclinic box = (-4.0913799 -2.3621559 -6.4389312) to (4.0913799 2.3621559 6.4389312) with tilt (4.0276692e-09 -5.3798666e-06 -7.1029362e-09) triclinic box = (-4.0913799 -2.3621559 -6.4389312) to (4.0913799 2.3621559 6.4389312) with tilt (4.0286802e-09 -5.3798666e-06 -7.1029362e-09) triclinic box = (-4.0913799 -2.3621559 -6.4389312) to (4.0913799 2.3621559 6.4389312) with tilt (4.0286802e-09 -5.381217e-06 -7.1029362e-09) triclinic box = (-4.0913799 -2.3621559 -6.4389312) to (4.0913799 2.3621559 6.4389312) with tilt (4.0286802e-09 -5.381217e-06 -7.1047191e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30596179 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025049361 estimated relative force accuracy = 7.5435406e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 295 0.039739786 -10.308377 33163.587 33167.284 31671.986 -0.0069822859 0.4705731 0.0016445633 -237.71681 32729.915 32733.564 31257.82 -0.0068909804 0.46441954 0.0016230578 Loop time of 7.62e-07 on 1 procs for 0 steps with 60 atoms 131.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.62e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41712 ave 41712 max 41712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41712 Ave neighs/atom = 695.2 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 32240.433185197776766 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 -4.0924065893387115977 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0924065893387115977 4.0924065893387115977 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0924065893387115977 4.0924065893387115977 y final -2.362748660232782516 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0924065893387115977 4.0924065893387115977 y final -2.362748660232782516 2.362748660232782516 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0924065893387115977 4.0924065893387115977 y final -2.362748660232782516 2.362748660232782516 z final -6.4405470381853833217 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0924065893387115977 4.0924065893387115977 y final -2.362748660232782516 2.362748660232782516 z final -6.4405470381853833217 6.4405470381853833217 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0924065893387115977 4.0924065893387115977 y final -2.362748660232782516 2.362748660232782516 z final -6.4405470381853833217 6.4405470381853833217 xy final 4.0296911266736203841e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0924065893387115977 4.0924065893387115977 y final -2.362748660232782516 2.362748660232782516 z final -6.4405470381853833217 6.4405470381853833217 xy final 4.0296911266736203841e-09 xz final -5.3825673248238322746e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0924065893387115977 4.0924065893387115977 y final -2.362748660232782516 2.362748660232782516 z final -6.4405470381853833217 6.4405470381853833217 xy final 4.0296911266736203841e-09 xz final -5.3825673248238322746e-06 yz final -7.1065019392369049718e-09 remap Changing box ... triclinic box = (-4.0924066 -2.3621559 -6.4389312) to (4.0924066 2.3621559 6.4389312) with tilt (4.0286802e-09 -5.381217e-06 -7.1047191e-09) triclinic box = (-4.0924066 -2.3627487 -6.4389312) to (4.0924066 2.3627487 6.4389312) with tilt (4.0286802e-09 -5.381217e-06 -7.1047191e-09) triclinic box = (-4.0924066 -2.3627487 -6.440547) to (4.0924066 2.3627487 6.440547) with tilt (4.0286802e-09 -5.381217e-06 -7.1047191e-09) triclinic box = (-4.0924066 -2.3627487 -6.440547) to (4.0924066 2.3627487 6.440547) with tilt (4.0296911e-09 -5.381217e-06 -7.1047191e-09) triclinic box = (-4.0924066 -2.3627487 -6.440547) to (4.0924066 2.3627487 6.440547) with tilt (4.0296911e-09 -5.3825673e-06 -7.1047191e-09) triclinic box = (-4.0924066 -2.3627487 -6.440547) to (4.0924066 2.3627487 6.440547) with tilt (4.0296911e-09 -5.3825673e-06 -7.1065019e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30594977 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.0002506262 estimated relative force accuracy = 7.5475337e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 295 0.037138868 -10.308495 30776.103 30779.804 29554.049 -0.0022226713 0.46015807 3.844164e-05 -237.71955 30373.652 30377.305 29167.578 -0.002193606 0.4541407 3.7938949e-05 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41712 ave 41712 max 41712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41712 Ave neighs/atom = 695.2 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 29972.844999003202247 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 -4.093433284418827256 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.093433284418827256 4.093433284418827256 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.093433284418827256 4.093433284418827256 y final -2.3633414220642507964 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.093433284418827256 4.093433284418827256 y final -2.3633414220642507964 2.3633414220642507964 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.093433284418827256 4.093433284418827256 y final -2.3633414220642507964 2.3633414220642507964 z final -6.4421628302170397262 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.093433284418827256 4.093433284418827256 y final -2.3633414220642507964 2.3633414220642507964 z final -6.4421628302170397262 6.4421628302170397262 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.093433284418827256 4.093433284418827256 y final -2.3633414220642507964 2.3633414220642507964 z final -6.4421628302170397262 6.4421628302170397262 xy final 4.030702087819298946e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.093433284418827256 4.093433284418827256 y final -2.3633414220642507964 2.3633414220642507964 z final -6.4421628302170397262 6.4421628302170397262 xy final 4.030702087819298946e-09 xz final -5.3839176929434571036e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.093433284418827256 4.093433284418827256 y final -2.3633414220642507964 2.3633414220642507964 z final -6.4421628302170397262 6.4421628302170397262 xy final 4.030702087819298946e-09 xz final -5.3839176929434571036e-06 yz final -7.1082848047510132438e-09 remap Changing box ... triclinic box = (-4.0934333 -2.3627487 -6.440547) to (4.0934333 2.3627487 6.440547) with tilt (4.0296911e-09 -5.3825673e-06 -7.1065019e-09) triclinic box = (-4.0934333 -2.3633414 -6.440547) to (4.0934333 2.3633414 6.440547) with tilt (4.0296911e-09 -5.3825673e-06 -7.1065019e-09) triclinic box = (-4.0934333 -2.3633414 -6.4421628) to (4.0934333 2.3633414 6.4421628) with tilt (4.0296911e-09 -5.3825673e-06 -7.1065019e-09) triclinic box = (-4.0934333 -2.3633414 -6.4421628) to (4.0934333 2.3633414 6.4421628) with tilt (4.0307021e-09 -5.3825673e-06 -7.1065019e-09) triclinic box = (-4.0934333 -2.3633414 -6.4421628) to (4.0934333 2.3633414 6.4421628) with tilt (4.0307021e-09 -5.3839177e-06 -7.1065019e-09) triclinic box = (-4.0934333 -2.3633414 -6.4421628) to (4.0934333 2.3633414 6.4421628) with tilt (4.0307021e-09 -5.3839177e-06 -7.1082848e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30593775 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025075893 estimated relative force accuracy = 7.5515307e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 295 0.034540416 -10.308614 28399.149 28402.853 27446.781 0.0011238337 0.4605858 0.0093812525 -237.72229 28027.781 28031.437 27087.867 0.0011091376 0.45456284 0.0092585763 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41712 ave 41712 max 41712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41712 Ave neighs/atom = 695.2 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 27715.694858955259406 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 -4.0944599794989420261 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0944599794989420261 4.0944599794989420261 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0944599794989420261 4.0944599794989420261 y final -2.3639341838957190767 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0944599794989420261 4.0944599794989420261 y final -2.3639341838957190767 2.3639341838957190767 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0944599794989420261 4.0944599794989420261 y final -2.3639341838957190767 2.3639341838957190767 z final -6.4437786222486970189 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0944599794989420261 4.0944599794989420261 y final -2.3639341838957190767 2.3639341838957190767 z final -6.4437786222486970189 6.4437786222486970189 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0944599794989420261 4.0944599794989420261 y final -2.3639341838957190767 2.3639341838957190767 z final -6.4437786222486970189 6.4437786222486970189 xy final 4.0317130489649766807e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0944599794989420261 4.0944599794989420261 y final -2.3639341838957190767 2.3639341838957190767 z final -6.4437786222486970189 6.4437786222486970189 xy final 4.0317130489649766807e-09 xz final -5.3852680610630819326e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0944599794989420261 4.0944599794989420261 y final -2.3639341838957190767 2.3639341838957190767 z final -6.4437786222486970189 6.4437786222486970189 xy final 4.0317130489649766807e-09 xz final -5.3852680610630819326e-06 yz final -7.1100676702651215159e-09 remap Changing box ... triclinic box = (-4.09446 -2.3633414 -6.4421628) to (4.09446 2.3633414 6.4421628) with tilt (4.0307021e-09 -5.3839177e-06 -7.1082848e-09) triclinic box = (-4.09446 -2.3639342 -6.4421628) to (4.09446 2.3639342 6.4421628) with tilt (4.0307021e-09 -5.3839177e-06 -7.1082848e-09) triclinic box = (-4.09446 -2.3639342 -6.4437786) to (4.09446 2.3639342 6.4437786) with tilt (4.0307021e-09 -5.3839177e-06 -7.1082848e-09) triclinic box = (-4.09446 -2.3639342 -6.4437786) to (4.09446 2.3639342 6.4437786) with tilt (4.031713e-09 -5.3839177e-06 -7.1082848e-09) triclinic box = (-4.09446 -2.3639342 -6.4437786) to (4.09446 2.3639342 6.4437786) with tilt (4.031713e-09 -5.3852681e-06 -7.1082848e-09) triclinic box = (-4.09446 -2.3639342 -6.4437786) to (4.09446 2.3639342 6.4437786) with tilt (4.031713e-09 -5.3852681e-06 -7.1100677e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30592573 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025089179 estimated relative force accuracy = 7.5555317e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 295 0.031959884 -10.308718 26034.708 26038.385 25349.087 -8.7124816e-05 0.45298476 0.00073836788 -237.72469 25694.259 25697.888 25017.604 -8.5985508e-05 0.4470612 0.00072871244 Loop time of 1.042e-06 on 1 procs for 0 steps with 60 atoms 287.9% 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41712 ave 41712 max 41712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41712 Ave neighs/atom = 695.2 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 25469.916963929746998 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 -4.0954866745790567961 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0954866745790567961 4.0954866745790567961 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0954866745790567961 4.0954866745790567961 y final -2.3645269457271869129 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0954866745790567961 4.0954866745790567961 y final -2.3645269457271869129 2.3645269457271869129 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0954866745790567961 4.0954866745790567961 y final -2.3645269457271869129 2.3645269457271869129 z final -6.4453944142803543116 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0954866745790567961 4.0954866745790567961 y final -2.3645269457271869129 2.3645269457271869129 z final -6.4453944142803543116 6.4453944142803543116 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0954866745790567961 4.0954866745790567961 y final -2.3645269457271869129 2.3645269457271869129 z final -6.4453944142803543116 6.4453944142803543116 xy final 4.0327240101106552427e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0954866745790567961 4.0954866745790567961 y final -2.3645269457271869129 2.3645269457271869129 z final -6.4453944142803543116 6.4453944142803543116 xy final 4.0327240101106552427e-09 xz final -5.3866184291827059146e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0954866745790567961 4.0954866745790567961 y final -2.3645269457271869129 2.3645269457271869129 z final -6.4453944142803543116 6.4453944142803543116 xy final 4.0327240101106552427e-09 xz final -5.3866184291827059146e-06 yz final -7.1118505357792297879e-09 remap Changing box ... triclinic box = (-4.0954867 -2.3639342 -6.4437786) to (4.0954867 2.3639342 6.4437786) with tilt (4.031713e-09 -5.3852681e-06 -7.1100677e-09) triclinic box = (-4.0954867 -2.3645269 -6.4437786) to (4.0954867 2.3645269 6.4437786) with tilt (4.031713e-09 -5.3852681e-06 -7.1100677e-09) triclinic box = (-4.0954867 -2.3645269 -6.4453944) to (4.0954867 2.3645269 6.4453944) with tilt (4.031713e-09 -5.3852681e-06 -7.1100677e-09) triclinic box = (-4.0954867 -2.3645269 -6.4453944) to (4.0954867 2.3645269 6.4453944) with tilt (4.032724e-09 -5.3852681e-06 -7.1100677e-09) triclinic box = (-4.0954867 -2.3645269 -6.4453944) to (4.0954867 2.3645269 6.4453944) with tilt (4.032724e-09 -5.3866184e-06 -7.1100677e-09) triclinic box = (-4.0954867 -2.3645269 -6.4453944) to (4.0954867 2.3645269 6.4453944) with tilt (4.032724e-09 -5.3866184e-06 -7.1118505e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30591371 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025102478 estimated relative force accuracy = 7.5595366e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 295 0.02938794 -10.308812 23683.002 23686.668 23264.002 0.0055000047 0.44801832 -0.0019885939 -237.72684 23373.306 23376.923 22959.785 0.0054280826 0.4421597 -0.0019625896 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41676 ave 41676 max 41676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41676 Ave neighs/atom = 694.6 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 23236.671302401806315 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 -4.0965133696591724544 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0965133696591724544 4.0965133696591724544 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0965133696591724544 4.0965133696591724544 y final -2.3651197075586556373 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0965133696591724544 4.0965133696591724544 y final -2.3651197075586556373 2.3651197075586556373 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0965133696591724544 4.0965133696591724544 y final -2.3651197075586556373 2.3651197075586556373 z final -6.4470102063120116043 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0965133696591724544 4.0965133696591724544 y final -2.3651197075586556373 2.3651197075586556373 z final -6.4470102063120116043 6.4470102063120116043 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0965133696591724544 4.0965133696591724544 y final -2.3651197075586556373 2.3651197075586556373 z final -6.4470102063120116043 6.4470102063120116043 xy final 4.0337349712563338046e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0965133696591724544 4.0965133696591724544 y final -2.3651197075586556373 2.3651197075586556373 z final -6.4470102063120116043 6.4470102063120116043 xy final 4.0337349712563338046e-09 xz final -5.3879687973023315906e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0965133696591724544 4.0965133696591724544 y final -2.3651197075586556373 2.3651197075586556373 z final -6.4470102063120116043 6.4470102063120116043 xy final 4.0337349712563338046e-09 xz final -5.3879687973023315906e-06 yz final -7.1136334012933388872e-09 remap Changing box ... triclinic box = (-4.0965134 -2.3645269 -6.4453944) to (4.0965134 2.3645269 6.4453944) with tilt (4.032724e-09 -5.3866184e-06 -7.1118505e-09) triclinic box = (-4.0965134 -2.3651197 -6.4453944) to (4.0965134 2.3651197 6.4453944) with tilt (4.032724e-09 -5.3866184e-06 -7.1118505e-09) triclinic box = (-4.0965134 -2.3651197 -6.4470102) to (4.0965134 2.3651197 6.4470102) with tilt (4.032724e-09 -5.3866184e-06 -7.1118505e-09) triclinic box = (-4.0965134 -2.3651197 -6.4470102) to (4.0965134 2.3651197 6.4470102) with tilt (4.033735e-09 -5.3866184e-06 -7.1118505e-09) triclinic box = (-4.0965134 -2.3651197 -6.4470102) to (4.0965134 2.3651197 6.4470102) with tilt (4.033735e-09 -5.3879688e-06 -7.1118505e-09) triclinic box = (-4.0965134 -2.3651197 -6.4470102) to (4.0965134 2.3651197 6.4470102) with tilt (4.033735e-09 -5.3879688e-06 -7.1136334e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30590169 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.0002511579 estimated relative force accuracy = 7.5635456e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 295 0.026823002 -10.308902 21342.237 21345.915 21187.443 0.0022924278 0.43717516 -0.0024430449 -237.72894 21063.15 21066.781 20910.381 0.0022624504 0.43145834 -0.0024110978 Loop time of 8.12e-07 on 1 procs for 0 steps with 60 atoms 123.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.12e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41676 ave 41676 max 41676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41676 Ave neighs/atom = 694.6 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 21013.437169935896236 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 -4.0975400647392872244 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0975400647392872244 4.0975400647392872244 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0975400647392872244 4.0975400647392872244 y final -2.3657124693901239176 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0975400647392872244 4.0975400647392872244 y final -2.3657124693901239176 2.3657124693901239176 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0975400647392872244 4.0975400647392872244 y final -2.3657124693901239176 2.3657124693901239176 z final -6.448625998343668897 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0975400647392872244 4.0975400647392872244 y final -2.3657124693901239176 2.3657124693901239176 z final -6.448625998343668897 6.448625998343668897 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0975400647392872244 4.0975400647392872244 y final -2.3657124693901239176 2.3657124693901239176 z final -6.448625998343668897 6.448625998343668897 xy final 4.0347459324020115393e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0975400647392872244 4.0975400647392872244 y final -2.3657124693901239176 2.3657124693901239176 z final -6.448625998343668897 6.448625998343668897 xy final 4.0347459324020115393e-09 xz final -5.3893191654219555726e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0975400647392872244 4.0975400647392872244 y final -2.3657124693901239176 2.3657124693901239176 z final -6.448625998343668897 6.448625998343668897 xy final 4.0347459324020115393e-09 xz final -5.3893191654219555726e-06 yz final -7.1154162668074479864e-09 remap Changing box ... triclinic box = (-4.0975401 -2.3651197 -6.4470102) to (4.0975401 2.3651197 6.4470102) with tilt (4.033735e-09 -5.3879688e-06 -7.1136334e-09) triclinic box = (-4.0975401 -2.3657125 -6.4470102) to (4.0975401 2.3657125 6.4470102) with tilt (4.033735e-09 -5.3879688e-06 -7.1136334e-09) triclinic box = (-4.0975401 -2.3657125 -6.448626) to (4.0975401 2.3657125 6.448626) with tilt (4.033735e-09 -5.3879688e-06 -7.1136334e-09) triclinic box = (-4.0975401 -2.3657125 -6.448626) to (4.0975401 2.3657125 6.448626) with tilt (4.0347459e-09 -5.3879688e-06 -7.1136334e-09) triclinic box = (-4.0975401 -2.3657125 -6.448626) to (4.0975401 2.3657125 6.448626) with tilt (4.0347459e-09 -5.3893192e-06 -7.1136334e-09) triclinic box = (-4.0975401 -2.3657125 -6.448626) to (4.0975401 2.3657125 6.448626) with tilt (4.0347459e-09 -5.3893192e-06 -7.1154163e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30588968 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025129115 estimated relative force accuracy = 7.5675585e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 295 0.024272763 -10.308982 19013.588 19017.257 19122.578 -0.0030863309 0.43769164 -0.00086126813 -237.73077 18764.952 18768.574 18872.517 -0.0030459717 0.43196806 -0.00085000555 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41676 ave 41676 max 41676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41676 Ave neighs/atom = 694.6 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 18802.01415210189225 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 -4.0985667598194019945 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0985667598194019945 4.0985667598194019945 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0985667598194019945 4.0985667598194019945 y final -2.366305231221592198 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0985667598194019945 4.0985667598194019945 y final -2.366305231221592198 2.366305231221592198 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0985667598194019945 4.0985667598194019945 y final -2.366305231221592198 2.366305231221592198 z final -6.4502417903753253015 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0985667598194019945 4.0985667598194019945 y final -2.366305231221592198 2.366305231221592198 z final -6.4502417903753253015 6.4502417903753253015 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0985667598194019945 4.0985667598194019945 y final -2.366305231221592198 2.366305231221592198 z final -6.4502417903753253015 6.4502417903753253015 xy final 4.0357568935476901012e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0985667598194019945 4.0985667598194019945 y final -2.366305231221592198 2.366305231221592198 z final -6.4502417903753253015 6.4502417903753253015 xy final 4.0357568935476901012e-09 xz final -5.3906695335415804015e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0985667598194019945 4.0985667598194019945 y final -2.366305231221592198 2.366305231221592198 z final -6.4502417903753253015 6.4502417903753253015 xy final 4.0357568935476901012e-09 xz final -5.3906695335415804015e-06 yz final -7.1171991323215562584e-09 remap Changing box ... triclinic box = (-4.0985668 -2.3657125 -6.448626) to (4.0985668 2.3657125 6.448626) with tilt (4.0347459e-09 -5.3893192e-06 -7.1154163e-09) triclinic box = (-4.0985668 -2.3663052 -6.448626) to (4.0985668 2.3663052 6.448626) with tilt (4.0347459e-09 -5.3893192e-06 -7.1154163e-09) triclinic box = (-4.0985668 -2.3663052 -6.4502418) to (4.0985668 2.3663052 6.4502418) with tilt (4.0347459e-09 -5.3893192e-06 -7.1154163e-09) triclinic box = (-4.0985668 -2.3663052 -6.4502418) to (4.0985668 2.3663052 6.4502418) with tilt (4.0357569e-09 -5.3893192e-06 -7.1154163e-09) triclinic box = (-4.0985668 -2.3663052 -6.4502418) to (4.0985668 2.3663052 6.4502418) with tilt (4.0357569e-09 -5.3906695e-06 -7.1154163e-09) triclinic box = (-4.0985668 -2.3663052 -6.4502418) to (4.0985668 2.3663052 6.4502418) with tilt (4.0357569e-09 -5.3906695e-06 -7.1171991e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30587766 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025142454 estimated relative force accuracy = 7.5715753e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 295 0.021730692 -10.30905 16697.278 16700.913 17068.428 -0.003211678 0.43202001 0.0010886432 -237.73235 16478.932 16482.52 16845.229 -0.0031696797 0.4263706 0.0010744073 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41676 ave 41676 max 41676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41676 Ave neighs/atom = 694.6 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 16602.226798507697822 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 -4.0995934548995167646 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0995934548995167646 4.0995934548995167646 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0995934548995167646 4.0995934548995167646 y final -2.3668979930530604783 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0995934548995167646 4.0995934548995167646 y final -2.3668979930530604783 2.3668979930530604783 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0995934548995167646 4.0995934548995167646 y final -2.3668979930530604783 2.3668979930530604783 z final -6.4518575824069825941 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0995934548995167646 4.0995934548995167646 y final -2.3668979930530604783 2.3668979930530604783 z final -6.4518575824069825941 6.4518575824069825941 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0995934548995167646 4.0995934548995167646 y final -2.3668979930530604783 2.3668979930530604783 z final -6.4518575824069825941 6.4518575824069825941 xy final 4.036767854693367836e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0995934548995167646 4.0995934548995167646 y final -2.3668979930530604783 2.3668979930530604783 z final -6.4518575824069825941 6.4518575824069825941 xy final 4.036767854693367836e-09 xz final -5.3920199016612043835e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.0995934548995167646 4.0995934548995167646 y final -2.3668979930530604783 2.3668979930530604783 z final -6.4518575824069825941 6.4518575824069825941 xy final 4.036767854693367836e-09 xz final -5.3920199016612043835e-06 yz final -7.1189819978356645305e-09 remap Changing box ... triclinic box = (-4.0995935 -2.3663052 -6.4502418) to (4.0995935 2.3663052 6.4502418) with tilt (4.0357569e-09 -5.3906695e-06 -7.1171991e-09) triclinic box = (-4.0995935 -2.366898 -6.4502418) to (4.0995935 2.366898 6.4502418) with tilt (4.0357569e-09 -5.3906695e-06 -7.1171991e-09) triclinic box = (-4.0995935 -2.366898 -6.4518576) to (4.0995935 2.366898 6.4518576) with tilt (4.0357569e-09 -5.3906695e-06 -7.1171991e-09) triclinic box = (-4.0995935 -2.366898 -6.4518576) to (4.0995935 2.366898 6.4518576) with tilt (4.0367679e-09 -5.3906695e-06 -7.1171991e-09) triclinic box = (-4.0995935 -2.366898 -6.4518576) to (4.0995935 2.366898 6.4518576) with tilt (4.0367679e-09 -5.3920199e-06 -7.1171991e-09) triclinic box = (-4.0995935 -2.366898 -6.4518576) to (4.0995935 2.366898 6.4518576) with tilt (4.0367679e-09 -5.3920199e-06 -7.118982e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30586565 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025155806 estimated relative force accuracy = 7.5755962e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 295 0.019196787 -10.309113 14392.165 14395.762 15023.503 -0.0013971068 0.41631046 0.0004758031 -237.73379 14203.962 14207.513 14827.045 -0.0013788372 0.41086648 0.00046958115 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41604 ave 41604 max 41604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41604 Ave neighs/atom = 693.4 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 14412.839967226294903 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 -4.1006201499796324228 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1006201499796324228 4.1006201499796324228 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1006201499796324228 4.1006201499796324228 y final -2.3674907548845292027 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1006201499796324228 4.1006201499796324228 y final -2.3674907548845292027 2.3674907548845292027 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1006201499796324228 4.1006201499796324228 y final -2.3674907548845292027 2.3674907548845292027 z final -6.4534733744386398868 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1006201499796324228 4.1006201499796324228 y final -2.3674907548845292027 2.3674907548845292027 z final -6.4534733744386398868 6.4534733744386398868 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1006201499796324228 4.1006201499796324228 y final -2.3674907548845292027 2.3674907548845292027 z final -6.4534733744386398868 6.4534733744386398868 xy final 4.0377788158390463979e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1006201499796324228 4.1006201499796324228 y final -2.3674907548845292027 2.3674907548845292027 z final -6.4534733744386398868 6.4534733744386398868 xy final 4.0377788158390463979e-09 xz final -5.3933702697808300595e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1006201499796324228 4.1006201499796324228 y final -2.3674907548845292027 2.3674907548845292027 z final -6.4534733744386398868 6.4534733744386398868 xy final 4.0377788158390463979e-09 xz final -5.3933702697808300595e-06 yz final -7.1207648633497736297e-09 remap Changing box ... triclinic box = (-4.1006201 -2.366898 -6.4518576) to (4.1006201 2.366898 6.4518576) with tilt (4.0367679e-09 -5.3920199e-06 -7.118982e-09) triclinic box = (-4.1006201 -2.3674908 -6.4518576) to (4.1006201 2.3674908 6.4518576) with tilt (4.0367679e-09 -5.3920199e-06 -7.118982e-09) triclinic box = (-4.1006201 -2.3674908 -6.4534734) to (4.1006201 2.3674908 6.4534734) with tilt (4.0367679e-09 -5.3920199e-06 -7.118982e-09) triclinic box = (-4.1006201 -2.3674908 -6.4534734) to (4.1006201 2.3674908 6.4534734) with tilt (4.0377788e-09 -5.3920199e-06 -7.118982e-09) triclinic box = (-4.1006201 -2.3674908 -6.4534734) to (4.1006201 2.3674908 6.4534734) with tilt (4.0377788e-09 -5.3933703e-06 -7.118982e-09) triclinic box = (-4.1006201 -2.3674908 -6.4534734) to (4.1006201 2.3674908 6.4534734) with tilt (4.0377788e-09 -5.3933703e-06 -7.1207649e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30585363 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025169171 estimated relative force accuracy = 7.579621e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 295 0.016677665 -10.309163 12099.541 12103.161 12991.097 -0.0015940219 0.42333374 -0.00065554829 -237.73494 11941.319 11944.891 12821.216 -0.0015731773 0.41779792 -0.00064697586 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41532 ave 41532 max 41532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41532 Ave neighs/atom = 692.2 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 12235.808815475718802 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 -4.1016468450597471929 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1016468450597471929 4.1016468450597471929 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1016468450597471929 4.1016468450597471929 y final -2.368083516715997483 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1016468450597471929 4.1016468450597471929 y final -2.368083516715997483 2.368083516715997483 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1016468450597471929 4.1016468450597471929 y final -2.368083516715997483 2.368083516715997483 z final -6.4550891664702971795 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1016468450597471929 4.1016468450597471929 y final -2.368083516715997483 2.368083516715997483 z final -6.4550891664702971795 6.4550891664702971795 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1016468450597471929 4.1016468450597471929 y final -2.368083516715997483 2.368083516715997483 z final -6.4550891664702971795 6.4550891664702971795 xy final 4.0387897769847249598e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1016468450597471929 4.1016468450597471929 y final -2.368083516715997483 2.368083516715997483 z final -6.4550891664702971795 6.4550891664702971795 xy final 4.0387897769847249598e-09 xz final -5.3947206379004540415e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1016468450597471929 4.1016468450597471929 y final -2.368083516715997483 2.368083516715997483 z final -6.4550891664702971795 6.4550891664702971795 xy final 4.0387897769847249598e-09 xz final -5.3947206379004540415e-06 yz final -7.1225477288638819018e-09 remap Changing box ... triclinic box = (-4.1016468 -2.3674908 -6.4534734) to (4.1016468 2.3674908 6.4534734) with tilt (4.0377788e-09 -5.3933703e-06 -7.1207649e-09) triclinic box = (-4.1016468 -2.3680835 -6.4534734) to (4.1016468 2.3680835 6.4534734) with tilt (4.0377788e-09 -5.3933703e-06 -7.1207649e-09) triclinic box = (-4.1016468 -2.3680835 -6.4550892) to (4.1016468 2.3680835 6.4550892) with tilt (4.0377788e-09 -5.3933703e-06 -7.1207649e-09) triclinic box = (-4.1016468 -2.3680835 -6.4550892) to (4.1016468 2.3680835 6.4550892) with tilt (4.0387898e-09 -5.3933703e-06 -7.1207649e-09) triclinic box = (-4.1016468 -2.3680835 -6.4550892) to (4.1016468 2.3680835 6.4550892) with tilt (4.0387898e-09 -5.3947206e-06 -7.1207649e-09) triclinic box = (-4.1016468 -2.3680835 -6.4550892) to (4.1016468 2.3680835 6.4550892) with tilt (4.0387898e-09 -5.3947206e-06 -7.1225477e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30584162 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025182549 estimated relative force accuracy = 7.5836498e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 295 0.014164752 -10.309212 9817.1912 9820.7952 10966.787 3.8450973e-05 0.41702177 -0.0048169183 -237.73607 9688.8144 9692.3713 10823.377 3.794816e-05 0.41156849 -0.0047539287 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41532 ave 41532 max 41532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41532 Ave neighs/atom = 692.2 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 10068.187506885353287 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 -4.1026735401398628511 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1026735401398628511 4.1026735401398628511 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1026735401398628511 4.1026735401398628511 y final -2.3686762785474657633 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1026735401398628511 4.1026735401398628511 y final -2.3686762785474657633 2.3686762785474657633 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1026735401398628511 4.1026735401398628511 y final -2.3686762785474657633 2.3686762785474657633 z final -6.4567049585019544722 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1026735401398628511 4.1026735401398628511 y final -2.3686762785474657633 2.3686762785474657633 z final -6.4567049585019544722 6.4567049585019544722 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1026735401398628511 4.1026735401398628511 y final -2.3686762785474657633 2.3686762785474657633 z final -6.4567049585019544722 6.4567049585019544722 xy final 4.0398007381304026946e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1026735401398628511 4.1026735401398628511 y final -2.3686762785474657633 2.3686762785474657633 z final -6.4567049585019544722 6.4567049585019544722 xy final 4.0398007381304026946e-09 xz final -5.3960710060200788705e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1026735401398628511 4.1026735401398628511 y final -2.3686762785474657633 2.3686762785474657633 z final -6.4567049585019544722 6.4567049585019544722 xy final 4.0398007381304026946e-09 xz final -5.3960710060200788705e-06 yz final -7.1243305943779901738e-09 remap Changing box ... triclinic box = (-4.1026735 -2.3680835 -6.4550892) to (4.1026735 2.3680835 6.4550892) with tilt (4.0387898e-09 -5.3947206e-06 -7.1225477e-09) triclinic box = (-4.1026735 -2.3686763 -6.4550892) to (4.1026735 2.3686763 6.4550892) with tilt (4.0387898e-09 -5.3947206e-06 -7.1225477e-09) triclinic box = (-4.1026735 -2.3686763 -6.456705) to (4.1026735 2.3686763 6.456705) with tilt (4.0387898e-09 -5.3947206e-06 -7.1225477e-09) triclinic box = (-4.1026735 -2.3686763 -6.456705) to (4.1026735 2.3686763 6.456705) with tilt (4.0398007e-09 -5.3947206e-06 -7.1225477e-09) triclinic box = (-4.1026735 -2.3686763 -6.456705) to (4.1026735 2.3686763 6.456705) with tilt (4.0398007e-09 -5.396071e-06 -7.1225477e-09) triclinic box = (-4.1026735 -2.3686763 -6.456705) to (4.1026735 2.3686763 6.456705) with tilt (4.0398007e-09 -5.396071e-06 -7.1243306e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30582961 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.0002519594 estimated relative force accuracy = 7.5876825e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 295 0.011660867 -10.309242 7548.1119 7551.7133 8954.6586 0.0027488188 0.41456805 0.0014658581 -237.73678 7449.4073 7452.9616 8837.5609 0.0027128732 0.40914685 0.0014466895 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41532 ave 41532 max 41532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41532 Ave neighs/atom = 692.2 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 7913.3099150082953201 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 -4.1037002352199776212 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1037002352199776212 4.1037002352199776212 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1037002352199776212 4.1037002352199776212 y final -2.3692690403789335996 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1037002352199776212 4.1037002352199776212 y final -2.3692690403789335996 2.3692690403789335996 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1037002352199776212 4.1037002352199776212 y final -2.3692690403789335996 2.3692690403789335996 z final -6.4583207505336108767 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1037002352199776212 4.1037002352199776212 y final -2.3692690403789335996 2.3692690403789335996 z final -6.4583207505336108767 6.4583207505336108767 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1037002352199776212 4.1037002352199776212 y final -2.3692690403789335996 2.3692690403789335996 z final -6.4583207505336108767 6.4583207505336108767 xy final 4.0408116992760812565e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1037002352199776212 4.1037002352199776212 y final -2.3692690403789335996 2.3692690403789335996 z final -6.4583207505336108767 6.4583207505336108767 xy final 4.0408116992760812565e-09 xz final -5.3974213741397028524e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1037002352199776212 4.1037002352199776212 y final -2.3692690403789335996 2.3692690403789335996 z final -6.4583207505336108767 6.4583207505336108767 xy final 4.0408116992760812565e-09 xz final -5.3974213741397028524e-06 yz final -7.126113459892099273e-09 remap Changing box ... triclinic box = (-4.1037002 -2.3686763 -6.456705) to (4.1037002 2.3686763 6.456705) with tilt (4.0398007e-09 -5.396071e-06 -7.1243306e-09) triclinic box = (-4.1037002 -2.369269 -6.456705) to (4.1037002 2.369269 6.456705) with tilt (4.0398007e-09 -5.396071e-06 -7.1243306e-09) triclinic box = (-4.1037002 -2.369269 -6.4583208) to (4.1037002 2.369269 6.4583208) with tilt (4.0398007e-09 -5.396071e-06 -7.1243306e-09) triclinic box = (-4.1037002 -2.369269 -6.4583208) to (4.1037002 2.369269 6.4583208) with tilt (4.0408117e-09 -5.396071e-06 -7.1243306e-09) triclinic box = (-4.1037002 -2.369269 -6.4583208) to (4.1037002 2.369269 6.4583208) with tilt (4.0408117e-09 -5.3974214e-06 -7.1243306e-09) triclinic box = (-4.1037002 -2.369269 -6.4583208) to (4.1037002 2.369269 6.4583208) with tilt (4.0408117e-09 -5.3974214e-06 -7.1261135e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3058176 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025209344 estimated relative force accuracy = 7.5917192e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 295 0.0091678993 -10.309267 5290.3776 5293.9637 6954.7492 0.00012069992 0.40686803 0.0038870736 -237.73735 5221.1967 5224.736 6863.8038 0.00011912155 0.40154753 0.0038362434 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41532 ave 41532 max 41532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41532 Ave neighs/atom = 692.2 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 5769.912166014973991 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 -4.1047269303000932794 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1047269303000932794 4.1047269303000932794 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1047269303000932794 4.1047269303000932794 y final -2.369861802210402324 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1047269303000932794 4.1047269303000932794 y final -2.369861802210402324 2.369861802210402324 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1047269303000932794 4.1047269303000932794 y final -2.369861802210402324 2.369861802210402324 z final -6.4599365425652690575 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1047269303000932794 4.1047269303000932794 y final -2.369861802210402324 2.369861802210402324 z final -6.4599365425652690575 6.4599365425652690575 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1047269303000932794 4.1047269303000932794 y final -2.369861802210402324 2.369861802210402324 z final -6.4599365425652690575 6.4599365425652690575 xy final 4.0418226604217598184e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1047269303000932794 4.1047269303000932794 y final -2.369861802210402324 2.369861802210402324 z final -6.4599365425652690575 6.4599365425652690575 xy final 4.0418226604217598184e-09 xz final -5.3987717422593285284e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1047269303000932794 4.1047269303000932794 y final -2.369861802210402324 2.369861802210402324 z final -6.4599365425652690575 6.4599365425652690575 xy final 4.0418226604217598184e-09 xz final -5.3987717422593285284e-06 yz final -7.1278963254062083723e-09 remap Changing box ... triclinic box = (-4.1047269 -2.369269 -6.4583208) to (4.1047269 2.369269 6.4583208) with tilt (4.0408117e-09 -5.3974214e-06 -7.1261135e-09) triclinic box = (-4.1047269 -2.3698618 -6.4583208) to (4.1047269 2.3698618 6.4583208) with tilt (4.0408117e-09 -5.3974214e-06 -7.1261135e-09) triclinic box = (-4.1047269 -2.3698618 -6.4599365) to (4.1047269 2.3698618 6.4599365) with tilt (4.0408117e-09 -5.3974214e-06 -7.1261135e-09) triclinic box = (-4.1047269 -2.3698618 -6.4599365) to (4.1047269 2.3698618 6.4599365) with tilt (4.0418227e-09 -5.3974214e-06 -7.1261135e-09) triclinic box = (-4.1047269 -2.3698618 -6.4599365) to (4.1047269 2.3698618 6.4599365) with tilt (4.0418227e-09 -5.3987717e-06 -7.1261135e-09) triclinic box = (-4.1047269 -2.3698618 -6.4599365) to (4.1047269 2.3698618 6.4599365) with tilt (4.0418227e-09 -5.3987717e-06 -7.1278963e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30580559 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025222762 estimated relative force accuracy = 7.5957599e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 295 0.0066827421 -10.309293 3042.9973 3046.5877 4961.5008 0.0018924188 0.39472159 -0.001202271 -237.73795 3003.2048 3006.7483 4896.6206 0.0018676721 0.38955992 -0.0011865492 Loop time of 1.032e-06 on 1 procs for 0 steps with 60 atoms 193.8% 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 | | 1.032e-06 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41388 ave 41388 max 41388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41388 Ave neighs/atom = 689.8 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 3635.5245699187294122 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 -4.1057536253802080495 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1057536253802080495 4.1057536253802080495 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1057536253802080495 4.1057536253802080495 y final -2.3704545640418706043 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1057536253802080495 4.1057536253802080495 y final -2.3704545640418706043 2.3704545640418706043 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1057536253802080495 4.1057536253802080495 y final -2.3704545640418706043 2.3704545640418706043 z final -6.4615523345969254621 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1057536253802080495 4.1057536253802080495 y final -2.3704545640418706043 2.3704545640418706043 z final -6.4615523345969254621 6.4615523345969254621 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1057536253802080495 4.1057536253802080495 y final -2.3704545640418706043 2.3704545640418706043 z final -6.4615523345969254621 6.4615523345969254621 xy final 4.0428336215674375532e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1057536253802080495 4.1057536253802080495 y final -2.3704545640418706043 2.3704545640418706043 z final -6.4615523345969254621 6.4615523345969254621 xy final 4.0428336215674375532e-09 xz final -5.4001221103789525104e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1057536253802080495 4.1057536253802080495 y final -2.3704545640418706043 2.3704545640418706043 z final -6.4615523345969254621 6.4615523345969254621 xy final 4.0428336215674375532e-09 xz final -5.4001221103789525104e-06 yz final -7.1296791909203166443e-09 remap Changing box ... triclinic box = (-4.1057536 -2.3698618 -6.4599365) to (4.1057536 2.3698618 6.4599365) with tilt (4.0418227e-09 -5.3987717e-06 -7.1278963e-09) triclinic box = (-4.1057536 -2.3704546 -6.4599365) to (4.1057536 2.3704546 6.4599365) with tilt (4.0418227e-09 -5.3987717e-06 -7.1278963e-09) triclinic box = (-4.1057536 -2.3704546 -6.4615523) to (4.1057536 2.3704546 6.4615523) with tilt (4.0418227e-09 -5.3987717e-06 -7.1278963e-09) triclinic box = (-4.1057536 -2.3704546 -6.4615523) to (4.1057536 2.3704546 6.4615523) with tilt (4.0428336e-09 -5.3987717e-06 -7.1278963e-09) triclinic box = (-4.1057536 -2.3704546 -6.4615523) to (4.1057536 2.3704546 6.4615523) with tilt (4.0428336e-09 -5.4001221e-06 -7.1278963e-09) triclinic box = (-4.1057536 -2.3704546 -6.4615523) to (4.1057536 2.3704546 6.4615523) with tilt (4.0428336e-09 -5.4001221e-06 -7.1296792e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30579358 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025236193 estimated relative force accuracy = 7.5998045e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 295 0.0042103627 -10.309297 808.28915 811.85825 2980.1891 -0.0046955455 0.40017913 0.0069445909 -237.73805 797.71937 801.2418 2941.218 -0.0046341431 0.3949461 0.0068537783 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41388 ave 41388 max 41388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41388 Ave neighs/atom = 689.8 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 1513.393051875340916 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 -4.1067803204603228195 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1067803204603228195 4.1067803204603228195 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1067803204603228195 4.1067803204603228195 y final -2.3710473258733388846 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1067803204603228195 4.1067803204603228195 y final -2.3710473258733388846 2.3710473258733388846 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1067803204603228195 4.1067803204603228195 y final -2.3710473258733388846 2.3710473258733388846 z final -6.4631681266285827547 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1067803204603228195 4.1067803204603228195 y final -2.3710473258733388846 2.3710473258733388846 z final -6.4631681266285827547 6.4631681266285827547 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1067803204603228195 4.1067803204603228195 y final -2.3710473258733388846 2.3710473258733388846 z final -6.4631681266285827547 6.4631681266285827547 xy final 4.0438445827131161151e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1067803204603228195 4.1067803204603228195 y final -2.3710473258733388846 2.3710473258733388846 z final -6.4631681266285827547 6.4631681266285827547 xy final 4.0438445827131161151e-09 xz final -5.4014724784985773394e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1067803204603228195 4.1067803204603228195 y final -2.3710473258733388846 2.3710473258733388846 z final -6.4631681266285827547 6.4631681266285827547 xy final 4.0438445827131161151e-09 xz final -5.4014724784985773394e-06 yz final -7.1314620564344249164e-09 remap Changing box ... triclinic box = (-4.1067803 -2.3704546 -6.4615523) to (4.1067803 2.3704546 6.4615523) with tilt (4.0428336e-09 -5.4001221e-06 -7.1296792e-09) triclinic box = (-4.1067803 -2.3710473 -6.4615523) to (4.1067803 2.3710473 6.4615523) with tilt (4.0428336e-09 -5.4001221e-06 -7.1296792e-09) triclinic box = (-4.1067803 -2.3710473 -6.4631681) to (4.1067803 2.3710473 6.4631681) with tilt (4.0428336e-09 -5.4001221e-06 -7.1296792e-09) triclinic box = (-4.1067803 -2.3710473 -6.4631681) to (4.1067803 2.3710473 6.4631681) with tilt (4.0438446e-09 -5.4001221e-06 -7.1296792e-09) triclinic box = (-4.1067803 -2.3710473 -6.4631681) to (4.1067803 2.3710473 6.4631681) with tilt (4.0438446e-09 -5.4014725e-06 -7.1296792e-09) triclinic box = (-4.1067803 -2.3710473 -6.4631681) to (4.1067803 2.3710473 6.4631681) with tilt (4.0438446e-09 -5.4014725e-06 -7.1314621e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30578157 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025249637 estimated relative force accuracy = 7.6038531e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 295 0.00175063 -10.3093 -1415.9101 -1412.3493 1007.0053 -0.0015507947 0.38721309 0.0065924409 -237.73811 -1397.3946 -1393.8804 993.83699 -0.0015305153 0.38214961 0.0065062333 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41388 ave 41388 max 41388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41388 Ave neighs/atom = 689.8 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 599.14600044383394106 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 -4.1078070155404384778 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1078070155404384778 4.1078070155404384778 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1078070155404384778 4.1078070155404384778 y final -2.371640087704807609 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1078070155404384778 4.1078070155404384778 y final -2.371640087704807609 2.371640087704807609 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1078070155404384778 4.1078070155404384778 y final -2.371640087704807609 2.371640087704807609 z final -6.4647839186602400474 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1078070155404384778 4.1078070155404384778 y final -2.371640087704807609 2.371640087704807609 z final -6.4647839186602400474 6.4647839186602400474 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1078070155404384778 4.1078070155404384778 y final -2.371640087704807609 2.371640087704807609 z final -6.4647839186602400474 6.4647839186602400474 xy final 4.044855543858794677e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1078070155404384778 4.1078070155404384778 y final -2.371640087704807609 2.371640087704807609 z final -6.4647839186602400474 6.4647839186602400474 xy final 4.044855543858794677e-09 xz final -5.4028228466182021684e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1078070155404384778 4.1078070155404384778 y final -2.371640087704807609 2.371640087704807609 z final -6.4647839186602400474 6.4647839186602400474 xy final 4.044855543858794677e-09 xz final -5.4028228466182021684e-06 yz final -7.1332449219485340156e-09 remap Changing box ... triclinic box = (-4.107807 -2.3710473 -6.4631681) to (4.107807 2.3710473 6.4631681) with tilt (4.0438446e-09 -5.4014725e-06 -7.1314621e-09) triclinic box = (-4.107807 -2.3716401 -6.4631681) to (4.107807 2.3716401 6.4631681) with tilt (4.0438446e-09 -5.4014725e-06 -7.1314621e-09) triclinic box = (-4.107807 -2.3716401 -6.4647839) to (4.107807 2.3716401 6.4647839) with tilt (4.0438446e-09 -5.4014725e-06 -7.1314621e-09) triclinic box = (-4.107807 -2.3716401 -6.4647839) to (4.107807 2.3716401 6.4647839) with tilt (4.0448555e-09 -5.4014725e-06 -7.1314621e-09) triclinic box = (-4.107807 -2.3716401 -6.4647839) to (4.107807 2.3716401 6.4647839) with tilt (4.0448555e-09 -5.4028228e-06 -7.1314621e-09) triclinic box = (-4.107807 -2.3716401 -6.4647839) to (4.107807 2.3716401 6.4647839) with tilt (4.0448555e-09 -5.4028228e-06 -7.1332449e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30576956 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025263094 estimated relative force accuracy = 7.6079056e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 295 0.0023526484 -10.309295 -3628.9228 -3625.3724 -954.97086 0.0082534212 0.38655232 0.0025071609 -237.738 -3581.4683 -3577.9643 -942.48296 0.0081454934 0.38149748 0.0024743754 Loop time of 7.62e-07 on 1 procs for 0 steps with 60 atoms 131.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.62e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41244 ave 41244 max 41244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41244 Ave neighs/atom = 687.4 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 -4.1088337106205523597 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1088337106205523597 4.1088337106205523597 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1088337106205523597 4.1088337106205523597 y final -2.3722328495362754452 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1088337106205523597 4.1088337106205523597 y final -2.3722328495362754452 2.3722328495362754452 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1088337106205523597 4.1088337106205523597 y final -2.3722328495362754452 2.3722328495362754452 z final -6.4663997106918964519 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1088337106205523597 4.1088337106205523597 y final -2.3722328495362754452 2.3722328495362754452 z final -6.4663997106918964519 6.4663997106918964519 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1088337106205523597 4.1088337106205523597 y final -2.3722328495362754452 2.3722328495362754452 z final -6.4663997106918964519 6.4663997106918964519 xy final 4.0458665050044724118e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1088337106205523597 4.1088337106205523597 y final -2.3722328495362754452 2.3722328495362754452 z final -6.4663997106918964519 6.4663997106918964519 xy final 4.0458665050044724118e-09 xz final -5.4041732147378261503e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1088337106205523597 4.1088337106205523597 y final -2.3722328495362754452 2.3722328495362754452 z final -6.4663997106918964519 6.4663997106918964519 xy final 4.0458665050044724118e-09 xz final -5.4041732147378261503e-06 yz final -7.1350277874626414605e-09 remap Changing box ... triclinic box = (-4.1088337 -2.3716401 -6.4647839) to (4.1088337 2.3716401 6.4647839) with tilt (4.0448555e-09 -5.4028228e-06 -7.1332449e-09) triclinic box = (-4.1088337 -2.3722328 -6.4647839) to (4.1088337 2.3722328 6.4647839) with tilt (4.0448555e-09 -5.4028228e-06 -7.1332449e-09) triclinic box = (-4.1088337 -2.3722328 -6.4663997) to (4.1088337 2.3722328 6.4663997) with tilt (4.0448555e-09 -5.4028228e-06 -7.1332449e-09) triclinic box = (-4.1088337 -2.3722328 -6.4663997) to (4.1088337 2.3722328 6.4663997) with tilt (4.0458665e-09 -5.4028228e-06 -7.1332449e-09) triclinic box = (-4.1088337 -2.3722328 -6.4663997) to (4.1088337 2.3722328 6.4663997) with tilt (4.0458665e-09 -5.4041732e-06 -7.1332449e-09) triclinic box = (-4.1088337 -2.3722328 -6.4663997) to (4.1088337 2.3722328 6.4663997) with tilt (4.0458665e-09 -5.4041732e-06 -7.1350278e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30575756 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025276564 estimated relative force accuracy = 7.6119621e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 295 0.0045722459 -10.309279 -5829.4517 -5825.8967 -2906.6182 0.0044232171 0.37832139 0.002193607 -237.73761 -5753.2215 -5749.713 -2868.6091 0.0043653759 0.37337418 0.0021649218 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41100 ave 41100 max 41100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41100 Ave neighs/atom = 685 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 -4.1098604057006680179 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1098604057006680179 4.1098604057006680179 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1098604057006680179 4.1098604057006680179 y final -2.3728256113677441697 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1098604057006680179 4.1098604057006680179 y final -2.3728256113677441697 2.3728256113677441697 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1098604057006680179 4.1098604057006680179 y final -2.3728256113677441697 2.3728256113677441697 z final -6.4680155027235546328 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1098604057006680179 4.1098604057006680179 y final -2.3728256113677441697 2.3728256113677441697 z final -6.4680155027235546328 6.4680155027235546328 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1098604057006680179 4.1098604057006680179 y final -2.3728256113677441697 2.3728256113677441697 z final -6.4680155027235546328 6.4680155027235546328 xy final 4.0468774661501509737e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1098604057006680179 4.1098604057006680179 y final -2.3728256113677441697 2.3728256113677441697 z final -6.4680155027235546328 6.4680155027235546328 xy final 4.0468774661501509737e-09 xz final -5.4055235828574518263e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1098604057006680179 4.1098604057006680179 y final -2.3728256113677441697 2.3728256113677441697 z final -6.4680155027235546328 6.4680155027235546328 xy final 4.0468774661501509737e-09 xz final -5.4055235828574518263e-06 yz final -7.1368106529767505597e-09 remap Changing box ... triclinic box = (-4.1098604 -2.3722328 -6.4663997) to (4.1098604 2.3722328 6.4663997) with tilt (4.0458665e-09 -5.4041732e-06 -7.1350278e-09) triclinic box = (-4.1098604 -2.3728256 -6.4663997) to (4.1098604 2.3728256 6.4663997) with tilt (4.0458665e-09 -5.4041732e-06 -7.1350278e-09) triclinic box = (-4.1098604 -2.3728256 -6.4680155) to (4.1098604 2.3728256 6.4680155) with tilt (4.0458665e-09 -5.4041732e-06 -7.1350278e-09) triclinic box = (-4.1098604 -2.3728256 -6.4680155) to (4.1098604 2.3728256 6.4680155) with tilt (4.0468775e-09 -5.4041732e-06 -7.1350278e-09) triclinic box = (-4.1098604 -2.3728256 -6.4680155) to (4.1098604 2.3728256 6.4680155) with tilt (4.0468775e-09 -5.4055236e-06 -7.1350278e-09) triclinic box = (-4.1098604 -2.3728256 -6.4680155) to (4.1098604 2.3728256 6.4680155) with tilt (4.0468775e-09 -5.4055236e-06 -7.1368107e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30574555 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025290047 estimated relative force accuracy = 7.6160226e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 295 0.0067832537 -10.309255 -8019.7144 -8016.1954 -4848.9229 -0.00054194637 0.37947701 0.0033839772 -237.73708 -7914.8427 -7911.3698 -4785.5148 -0.00053485948 0.37451469 0.0033397258 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41100 ave 41100 max 41100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41100 Ave neighs/atom = 685 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 -4.110887100780782788 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.110887100780782788 4.110887100780782788 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.110887100780782788 4.110887100780782788 y final -2.3734183731992120059 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.110887100780782788 4.110887100780782788 y final -2.3734183731992120059 2.3734183731992120059 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.110887100780782788 4.110887100780782788 y final -2.3734183731992120059 2.3734183731992120059 z final -6.4696312947552110373 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.110887100780782788 4.110887100780782788 y final -2.3734183731992120059 2.3734183731992120059 z final -6.4696312947552110373 6.4696312947552110373 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.110887100780782788 4.110887100780782788 y final -2.3734183731992120059 2.3734183731992120059 z final -6.4696312947552110373 6.4696312947552110373 xy final 4.0478884272958287084e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.110887100780782788 4.110887100780782788 y final -2.3734183731992120059 2.3734183731992120059 z final -6.4696312947552110373 6.4696312947552110373 xy final 4.0478884272958287084e-09 xz final -5.4068739509770749613e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.110887100780782788 4.110887100780782788 y final -2.3734183731992120059 2.3734183731992120059 z final -6.4696312947552110373 6.4696312947552110373 xy final 4.0478884272958287084e-09 xz final -5.4068739509770749613e-06 yz final -7.1385935184908588317e-09 remap Changing box ... triclinic box = (-4.1108871 -2.3728256 -6.4680155) to (4.1108871 2.3728256 6.4680155) with tilt (4.0468775e-09 -5.4055236e-06 -7.1368107e-09) triclinic box = (-4.1108871 -2.3734184 -6.4680155) to (4.1108871 2.3734184 6.4680155) with tilt (4.0468775e-09 -5.4055236e-06 -7.1368107e-09) triclinic box = (-4.1108871 -2.3734184 -6.4696313) to (4.1108871 2.3734184 6.4696313) with tilt (4.0468775e-09 -5.4055236e-06 -7.1368107e-09) triclinic box = (-4.1108871 -2.3734184 -6.4696313) to (4.1108871 2.3734184 6.4696313) with tilt (4.0478884e-09 -5.4055236e-06 -7.1368107e-09) triclinic box = (-4.1108871 -2.3734184 -6.4696313) to (4.1108871 2.3734184 6.4696313) with tilt (4.0478884e-09 -5.406874e-06 -7.1368107e-09) triclinic box = (-4.1108871 -2.3734184 -6.4696313) to (4.1108871 2.3734184 6.4696313) with tilt (4.0478884e-09 -5.406874e-06 -7.1385935e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30573355 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025303544 estimated relative force accuracy = 7.620087e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 295 0.0089843586 -10.309224 -10198.995 -10195.468 -6781.4492 -0.0028601627 0.37066591 0.0035017005 -237.73637 -10065.626 -10062.145 -6692.77 -0.0028227612 0.36581881 0.0034559097 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41100 ave 41100 max 41100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41100 Ave neighs/atom = 685 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 -4.1119137958608984462 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1119137958608984462 4.1119137958608984462 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1119137958608984462 4.1119137958608984462 y final -2.3740111350306802862 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1119137958608984462 4.1119137958608984462 y final -2.3740111350306802862 2.3740111350306802862 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1119137958608984462 4.1119137958608984462 y final -2.3740111350306802862 2.3740111350306802862 z final -6.47124708678686833 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1119137958608984462 4.1119137958608984462 y final -2.3740111350306802862 2.3740111350306802862 z final -6.47124708678686833 6.47124708678686833 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1119137958608984462 4.1119137958608984462 y final -2.3740111350306802862 2.3740111350306802862 z final -6.47124708678686833 6.47124708678686833 xy final 4.0488993884415072704e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1119137958608984462 4.1119137958608984462 y final -2.3740111350306802862 2.3740111350306802862 z final -6.47124708678686833 6.47124708678686833 xy final 4.0488993884415072704e-09 xz final -5.4082243190967006373e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1119137958608984462 4.1119137958608984462 y final -2.3740111350306802862 2.3740111350306802862 z final -6.47124708678686833 6.47124708678686833 xy final 4.0488993884415072704e-09 xz final -5.4082243190967006373e-06 yz final -7.140376384004967931e-09 remap Changing box ... triclinic box = (-4.1119138 -2.3734184 -6.4696313) to (4.1119138 2.3734184 6.4696313) with tilt (4.0478884e-09 -5.406874e-06 -7.1385935e-09) triclinic box = (-4.1119138 -2.3740111 -6.4696313) to (4.1119138 2.3740111 6.4696313) with tilt (4.0478884e-09 -5.406874e-06 -7.1385935e-09) triclinic box = (-4.1119138 -2.3740111 -6.4712471) to (4.1119138 2.3740111 6.4712471) with tilt (4.0478884e-09 -5.406874e-06 -7.1385935e-09) triclinic box = (-4.1119138 -2.3740111 -6.4712471) to (4.1119138 2.3740111 6.4712471) with tilt (4.0488994e-09 -5.406874e-06 -7.1385935e-09) triclinic box = (-4.1119138 -2.3740111 -6.4712471) to (4.1119138 2.3740111 6.4712471) with tilt (4.0488994e-09 -5.4082243e-06 -7.1385935e-09) triclinic box = (-4.1119138 -2.3740111 -6.4712471) to (4.1119138 2.3740111 6.4712471) with tilt (4.0488994e-09 -5.4082243e-06 -7.1403764e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30572155 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025317053 estimated relative force accuracy = 7.6241553e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 295 0.011174676 -10.309186 -12366.272 -12362.788 -8704.1389 -0.0016856509 0.36742725 -0.0057573255 -237.73548 -12204.561 -12201.124 -8590.3172 -0.0016636081 0.36262251 -0.0056820385 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41064 ave 41064 max 41064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41064 Ave neighs/atom = 684.4 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 -4.1129404909410132163 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1129404909410132163 4.1129404909410132163 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1129404909410132163 4.1129404909410132163 y final -2.3746038968621490106 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1129404909410132163 4.1129404909410132163 y final -2.3746038968621490106 2.3746038968621490106 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1129404909410132163 4.1129404909410132163 y final -2.3746038968621490106 2.3746038968621490106 z final -6.4728628788185256226 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1129404909410132163 4.1129404909410132163 y final -2.3746038968621490106 2.3746038968621490106 z final -6.4728628788185256226 6.4728628788185256226 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1129404909410132163 4.1129404909410132163 y final -2.3746038968621490106 2.3746038968621490106 z final -6.4728628788185256226 6.4728628788185256226 xy final 4.0499103495871858323e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1129404909410132163 4.1129404909410132163 y final -2.3746038968621490106 2.3746038968621490106 z final -6.4728628788185256226 6.4728628788185256226 xy final 4.0499103495871858323e-09 xz final -5.4095746872163254663e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1129404909410132163 4.1129404909410132163 y final -2.3746038968621490106 2.3746038968621490106 z final -6.4728628788185256226 6.4728628788185256226 xy final 4.0499103495871858323e-09 xz final -5.4095746872163254663e-06 yz final -7.1421592495190770302e-09 remap Changing box ... triclinic box = (-4.1129405 -2.3740111 -6.4712471) to (4.1129405 2.3740111 6.4712471) with tilt (4.0488994e-09 -5.4082243e-06 -7.1403764e-09) triclinic box = (-4.1129405 -2.3746039 -6.4712471) to (4.1129405 2.3746039 6.4712471) with tilt (4.0488994e-09 -5.4082243e-06 -7.1403764e-09) triclinic box = (-4.1129405 -2.3746039 -6.4728629) to (4.1129405 2.3746039 6.4728629) with tilt (4.0488994e-09 -5.4082243e-06 -7.1403764e-09) triclinic box = (-4.1129405 -2.3746039 -6.4728629) to (4.1129405 2.3746039 6.4728629) with tilt (4.0499103e-09 -5.4082243e-06 -7.1403764e-09) triclinic box = (-4.1129405 -2.3746039 -6.4728629) to (4.1129405 2.3746039 6.4728629) with tilt (4.0499103e-09 -5.4095747e-06 -7.1403764e-09) triclinic box = (-4.1129405 -2.3746039 -6.4728629) to (4.1129405 2.3746039 6.4728629) with tilt (4.0499103e-09 -5.4095747e-06 -7.1421592e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30570955 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025330576 estimated relative force accuracy = 7.6282276e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 295 0.013359229 -10.309135 -14522.376 -14518.882 -10615.705 -0.0032798247 0.35979048 -0.00122606 -237.7343 -14332.471 -14329.022 -10476.886 -0.0032369353 0.35508559 -0.0012100271 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41064 ave 41064 max 41064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41064 Ave neighs/atom = 684.4 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 -4.1139671860211279864 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1139671860211279864 4.1139671860211279864 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1139671860211279864 4.1139671860211279864 y final -2.3751966586936168468 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1139671860211279864 4.1139671860211279864 y final -2.3751966586936168468 2.3751966586936168468 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1139671860211279864 4.1139671860211279864 y final -2.3751966586936168468 2.3751966586936168468 z final -6.4744786708501820272 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1139671860211279864 4.1139671860211279864 y final -2.3751966586936168468 2.3751966586936168468 z final -6.4744786708501820272 6.4744786708501820272 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1139671860211279864 4.1139671860211279864 y final -2.3751966586936168468 2.3751966586936168468 z final -6.4744786708501820272 6.4744786708501820272 xy final 4.050921310732863567e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1139671860211279864 4.1139671860211279864 y final -2.3751966586936168468 2.3751966586936168468 z final -6.4744786708501820272 6.4744786708501820272 xy final 4.050921310732863567e-09 xz final -5.4109250553359494482e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1139671860211279864 4.1139671860211279864 y final -2.3751966586936168468 2.3751966586936168468 z final -6.4744786708501820272 6.4744786708501820272 xy final 4.050921310732863567e-09 xz final -5.4109250553359494482e-06 yz final -7.1439421150331844751e-09 remap Changing box ... triclinic box = (-4.1139672 -2.3746039 -6.4728629) to (4.1139672 2.3746039 6.4728629) with tilt (4.0499103e-09 -5.4095747e-06 -7.1421592e-09) triclinic box = (-4.1139672 -2.3751967 -6.4728629) to (4.1139672 2.3751967 6.4728629) with tilt (4.0499103e-09 -5.4095747e-06 -7.1421592e-09) triclinic box = (-4.1139672 -2.3751967 -6.4744787) to (4.1139672 2.3751967 6.4744787) with tilt (4.0499103e-09 -5.4095747e-06 -7.1421592e-09) triclinic box = (-4.1139672 -2.3751967 -6.4744787) to (4.1139672 2.3751967 6.4744787) with tilt (4.0509213e-09 -5.4095747e-06 -7.1421592e-09) triclinic box = (-4.1139672 -2.3751967 -6.4744787) to (4.1139672 2.3751967 6.4744787) with tilt (4.0509213e-09 -5.4109251e-06 -7.1421592e-09) triclinic box = (-4.1139672 -2.3751967 -6.4744787) to (4.1139672 2.3751967 6.4744787) with tilt (4.0509213e-09 -5.4109251e-06 -7.1439421e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30569755 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025344111 estimated relative force accuracy = 7.6323039e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 295 0.015530454 -10.30908 -16668.842 -16665.346 -12518.508 -0.0056958101 0.36089605 -0.0024329761 -237.73304 -16450.868 -16447.418 -12354.807 -0.0056213275 0.35617671 -0.0024011607 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41028 ave 41028 max 41028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41028 Ave neighs/atom = 683.8 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 -4.1149938811012436446 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1149938811012436446 4.1149938811012436446 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1149938811012436446 4.1149938811012436446 y final -2.3757894205250855713 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1149938811012436446 4.1149938811012436446 y final -2.3757894205250855713 2.3757894205250855713 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1149938811012436446 4.1149938811012436446 y final -2.3757894205250855713 2.3757894205250855713 z final -6.476094462881840208 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1149938811012436446 4.1149938811012436446 y final -2.3757894205250855713 2.3757894205250855713 z final -6.476094462881840208 6.476094462881840208 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1149938811012436446 4.1149938811012436446 y final -2.3757894205250855713 2.3757894205250855713 z final -6.476094462881840208 6.476094462881840208 xy final 4.051932271878542129e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1149938811012436446 4.1149938811012436446 y final -2.3757894205250855713 2.3757894205250855713 z final -6.476094462881840208 6.476094462881840208 xy final 4.051932271878542129e-09 xz final -5.4122754234555742772e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1149938811012436446 4.1149938811012436446 y final -2.3757894205250855713 2.3757894205250855713 z final -6.476094462881840208 6.476094462881840208 xy final 4.051932271878542129e-09 xz final -5.4122754234555742772e-06 yz final -7.1457249805472935743e-09 remap Changing box ... triclinic box = (-4.1149939 -2.3751967 -6.4744787) to (4.1149939 2.3751967 6.4744787) with tilt (4.0509213e-09 -5.4109251e-06 -7.1439421e-09) triclinic box = (-4.1149939 -2.3757894 -6.4744787) to (4.1149939 2.3757894 6.4744787) with tilt (4.0509213e-09 -5.4109251e-06 -7.1439421e-09) triclinic box = (-4.1149939 -2.3757894 -6.4760945) to (4.1149939 2.3757894 6.4760945) with tilt (4.0509213e-09 -5.4109251e-06 -7.1439421e-09) triclinic box = (-4.1149939 -2.3757894 -6.4760945) to (4.1149939 2.3757894 6.4760945) with tilt (4.0519323e-09 -5.4109251e-06 -7.1439421e-09) triclinic box = (-4.1149939 -2.3757894 -6.4760945) to (4.1149939 2.3757894 6.4760945) with tilt (4.0519323e-09 -5.4122754e-06 -7.1439421e-09) triclinic box = (-4.1149939 -2.3757894 -6.4760945) to (4.1149939 2.3757894 6.4760945) with tilt (4.0519323e-09 -5.4122754e-06 -7.145725e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30568555 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.0002535766 estimated relative force accuracy = 7.6363841e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 295 0.017699363 -10.309012 -18801.974 -18798.499 -14409.537 -0.0015664937 0.35938159 0.003299495 -237.73146 -18556.105 -18552.676 -14221.108 -0.0015460091 0.35468205 0.0032563484 Loop time of 8.12e-07 on 1 procs for 0 steps with 60 atoms 123.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.12e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41028 ave 41028 max 41028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41028 Ave neighs/atom = 683.8 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 -4.1160205761813593028 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1160205761813593028 4.1160205761813593028 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1160205761813593028 4.1160205761813593028 y final -2.3763821823565542957 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1160205761813593028 4.1160205761813593028 y final -2.3763821823565542957 2.3763821823565542957 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1160205761813593028 4.1160205761813593028 y final -2.3763821823565542957 2.3763821823565542957 z final -6.4777102549134975007 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1160205761813593028 4.1160205761813593028 y final -2.3763821823565542957 2.3763821823565542957 z final -6.4777102549134975007 6.4777102549134975007 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1160205761813593028 4.1160205761813593028 y final -2.3763821823565542957 2.3763821823565542957 z final -6.4777102549134975007 6.4777102549134975007 xy final 4.0529432330242206909e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1160205761813593028 4.1160205761813593028 y final -2.3763821823565542957 2.3763821823565542957 z final -6.4777102549134975007 6.4777102549134975007 xy final 4.0529432330242206909e-09 xz final -5.4136257915751999532e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1160205761813593028 4.1160205761813593028 y final -2.3763821823565542957 2.3763821823565542957 z final -6.4777102549134975007 6.4777102549134975007 xy final 4.0529432330242206909e-09 xz final -5.4136257915751999532e-06 yz final -7.1475078460614026735e-09 remap Changing box ... triclinic box = (-4.1160206 -2.3757894 -6.4760945) to (4.1160206 2.3757894 6.4760945) with tilt (4.0519323e-09 -5.4122754e-06 -7.145725e-09) triclinic box = (-4.1160206 -2.3763822 -6.4760945) to (4.1160206 2.3763822 6.4760945) with tilt (4.0519323e-09 -5.4122754e-06 -7.145725e-09) triclinic box = (-4.1160206 -2.3763822 -6.4777103) to (4.1160206 2.3763822 6.4777103) with tilt (4.0519323e-09 -5.4122754e-06 -7.145725e-09) triclinic box = (-4.1160206 -2.3763822 -6.4777103) to (4.1160206 2.3763822 6.4777103) with tilt (4.0529432e-09 -5.4122754e-06 -7.145725e-09) triclinic box = (-4.1160206 -2.3763822 -6.4777103) to (4.1160206 2.3763822 6.4777103) with tilt (4.0529432e-09 -5.4136258e-06 -7.145725e-09) triclinic box = (-4.1160206 -2.3763822 -6.4777103) to (4.1160206 2.3763822 6.4777103) with tilt (4.0529432e-09 -5.4136258e-06 -7.1475078e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30567355 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025371222 estimated relative force accuracy = 7.6404683e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 295 0.020055577 -10.308934 -20924.636 -20921.187 -16291.57 0.0041944074 0.34415915 -0.0054479366 -237.72968 -20651.01 -20647.606 -16078.53 0.0041395583 0.33965867 -0.0053766954 Loop time of 7.32e-07 on 1 procs for 0 steps with 60 atoms 136.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.32e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41028 ave 41028 max 41028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41028 Ave neighs/atom = 683.8 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 -4.1170472712614731847 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1170472712614731847 4.1170472712614731847 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1170472712614731847 4.1170472712614731847 y final -2.3769749441880221319 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1170472712614731847 4.1170472712614731847 y final -2.3769749441880221319 2.3769749441880221319 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1170472712614731847 4.1170472712614731847 y final -2.3769749441880221319 2.3769749441880221319 z final -6.4793260469451539052 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1170472712614731847 4.1170472712614731847 y final -2.3769749441880221319 2.3769749441880221319 z final -6.4793260469451539052 6.4793260469451539052 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1170472712614731847 4.1170472712614731847 y final -2.3769749441880221319 2.3769749441880221319 z final -6.4793260469451539052 6.4793260469451539052 xy final 4.0539541941698984256e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1170472712614731847 4.1170472712614731847 y final -2.3769749441880221319 2.3769749441880221319 z final -6.4793260469451539052 6.4793260469451539052 xy final 4.0539541941698984256e-09 xz final -5.4149761596948230882e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1170472712614731847 4.1170472712614731847 y final -2.3769749441880221319 2.3769749441880221319 z final -6.4793260469451539052 6.4793260469451539052 xy final 4.0539541941698984256e-09 xz final -5.4149761596948230882e-06 yz final -7.1492907115755109456e-09 remap Changing box ... triclinic box = (-4.1170473 -2.3763822 -6.4777103) to (4.1170473 2.3763822 6.4777103) with tilt (4.0529432e-09 -5.4136258e-06 -7.1475078e-09) triclinic box = (-4.1170473 -2.3769749 -6.4777103) to (4.1170473 2.3769749 6.4777103) with tilt (4.0529432e-09 -5.4136258e-06 -7.1475078e-09) triclinic box = (-4.1170473 -2.3769749 -6.479326) to (4.1170473 2.3769749 6.479326) with tilt (4.0529432e-09 -5.4136258e-06 -7.1475078e-09) triclinic box = (-4.1170473 -2.3769749 -6.479326) to (4.1170473 2.3769749 6.479326) with tilt (4.0539542e-09 -5.4136258e-06 -7.1475078e-09) triclinic box = (-4.1170473 -2.3769749 -6.479326) to (4.1170473 2.3769749 6.479326) with tilt (4.0539542e-09 -5.4149762e-06 -7.1475078e-09) triclinic box = (-4.1170473 -2.3769749 -6.479326) to (4.1170473 2.3769749 6.479326) with tilt (4.0539542e-09 -5.4149762e-06 -7.1492907e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30566155 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025384797 estimated relative force accuracy = 7.6445564e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 295 0.022418499 -10.308859 -23038.421 -23034.995 -18165.426 -0.0097051117 0.34920851 0.0037427664 -237.72794 -22737.153 -22733.773 -17927.882 -0.0095782006 0.344642 0.0036938233 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41028 ave 41028 max 41028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41028 Ave neighs/atom = 683.8 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 -4.118073966341588843 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.118073966341588843 4.118073966341588843 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.118073966341588843 4.118073966341588843 y final -2.3775677060194908563 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.118073966341588843 4.118073966341588843 y final -2.3775677060194908563 2.3775677060194908563 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.118073966341588843 4.118073966341588843 y final -2.3775677060194908563 2.3775677060194908563 z final -6.4809418389768111979 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.118073966341588843 4.118073966341588843 y final -2.3775677060194908563 2.3775677060194908563 z final -6.4809418389768111979 6.4809418389768111979 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.118073966341588843 4.118073966341588843 y final -2.3775677060194908563 2.3775677060194908563 z final -6.4809418389768111979 6.4809418389768111979 xy final 4.0549651553155769875e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.118073966341588843 4.118073966341588843 y final -2.3775677060194908563 2.3775677060194908563 z final -6.4809418389768111979 6.4809418389768111979 xy final 4.0549651553155769875e-09 xz final -5.4163265278144487642e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.118073966341588843 4.118073966341588843 y final -2.3775677060194908563 2.3775677060194908563 z final -6.4809418389768111979 6.4809418389768111979 xy final 4.0549651553155769875e-09 xz final -5.4163265278144487642e-06 yz final -7.1510735770896200448e-09 remap Changing box ... triclinic box = (-4.118074 -2.3769749 -6.479326) to (4.118074 2.3769749 6.479326) with tilt (4.0539542e-09 -5.4149762e-06 -7.1492907e-09) triclinic box = (-4.118074 -2.3775677 -6.479326) to (4.118074 2.3775677 6.479326) with tilt (4.0539542e-09 -5.4149762e-06 -7.1492907e-09) triclinic box = (-4.118074 -2.3775677 -6.4809418) to (4.118074 2.3775677 6.4809418) with tilt (4.0539542e-09 -5.4149762e-06 -7.1492907e-09) triclinic box = (-4.118074 -2.3775677 -6.4809418) to (4.118074 2.3775677 6.4809418) with tilt (4.0549652e-09 -5.4149762e-06 -7.1492907e-09) triclinic box = (-4.118074 -2.3775677 -6.4809418) to (4.118074 2.3775677 6.4809418) with tilt (4.0549652e-09 -5.4163265e-06 -7.1492907e-09) triclinic box = (-4.118074 -2.3775677 -6.4809418) to (4.118074 2.3775677 6.4809418) with tilt (4.0549652e-09 -5.4163265e-06 -7.1510736e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30564956 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025398386 estimated relative force accuracy = 7.6486484e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 295 0.024776716 -10.308769 -25140.32 -25136.869 -20029.595 -0.0053004943 0.33969539 -0.0072996472 -237.72587 -24811.567 -24808.161 -19767.674 -0.0052311812 0.33525329 -0.0072041917 Loop time of 9.12e-07 on 1 procs for 0 steps with 60 atoms 219.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.12e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41028 ave 41028 max 41028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41028 Ave neighs/atom = 683.8 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 -4.119100661421703613 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.119100661421703613 4.119100661421703613 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.119100661421703613 4.119100661421703613 y final -2.3781604678509586925 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.119100661421703613 4.119100661421703613 y final -2.3781604678509586925 2.3781604678509586925 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.119100661421703613 4.119100661421703613 y final -2.3781604678509586925 2.3781604678509586925 z final -6.4825576310084676024 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.119100661421703613 4.119100661421703613 y final -2.3781604678509586925 2.3781604678509586925 z final -6.4825576310084676024 6.4825576310084676024 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.119100661421703613 4.119100661421703613 y final -2.3781604678509586925 2.3781604678509586925 z final -6.4825576310084676024 6.4825576310084676024 xy final 4.0559761164612547223e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.119100661421703613 4.119100661421703613 y final -2.3781604678509586925 2.3781604678509586925 z final -6.4825576310084676024 6.4825576310084676024 xy final 4.0559761164612547223e-09 xz final -5.4176768959340727461e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.119100661421703613 4.119100661421703613 y final -2.3781604678509586925 2.3781604678509586925 z final -6.4825576310084676024 6.4825576310084676024 xy final 4.0559761164612547223e-09 xz final -5.4176768959340727461e-06 yz final -7.1528564426037274897e-09 remap Changing box ... triclinic box = (-4.1191007 -2.3775677 -6.4809418) to (4.1191007 2.3775677 6.4809418) with tilt (4.0549652e-09 -5.4163265e-06 -7.1510736e-09) triclinic box = (-4.1191007 -2.3781605 -6.4809418) to (4.1191007 2.3781605 6.4809418) with tilt (4.0549652e-09 -5.4163265e-06 -7.1510736e-09) triclinic box = (-4.1191007 -2.3781605 -6.4825576) to (4.1191007 2.3781605 6.4825576) with tilt (4.0549652e-09 -5.4163265e-06 -7.1510736e-09) triclinic box = (-4.1191007 -2.3781605 -6.4825576) to (4.1191007 2.3781605 6.4825576) with tilt (4.0559761e-09 -5.4163265e-06 -7.1510736e-09) triclinic box = (-4.1191007 -2.3781605 -6.4825576) to (4.1191007 2.3781605 6.4825576) with tilt (4.0559761e-09 -5.4176769e-06 -7.1510736e-09) triclinic box = (-4.1191007 -2.3781605 -6.4825576) to (4.1191007 2.3781605 6.4825576) with tilt (4.0559761e-09 -5.4176769e-06 -7.1528564e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30563756 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025411987 estimated relative force accuracy = 7.6527444e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 295 0.027120691 -10.308669 -27229.796 -27226.361 -21883.958 -0.0076542544 0.33420848 -0.00080998806 -237.72356 -26873.719 -26870.329 -21597.787 -0.0075541618 0.32983813 -0.00079939606 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40956 ave 40956 max 40956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40956 Ave neighs/atom = 682.6 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 -4.1201273565018183831 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1201273565018183831 4.1201273565018183831 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1201273565018183831 4.1201273565018183831 y final -2.3787532296824269729 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1201273565018183831 4.1201273565018183831 y final -2.3787532296824269729 2.3787532296824269729 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1201273565018183831 4.1201273565018183831 y final -2.3787532296824269729 2.3787532296824269729 z final -6.4841734230401257832 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1201273565018183831 4.1201273565018183831 y final -2.3787532296824269729 2.3787532296824269729 z final -6.4841734230401257832 6.4841734230401257832 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1201273565018183831 4.1201273565018183831 y final -2.3787532296824269729 2.3787532296824269729 z final -6.4841734230401257832 6.4841734230401257832 xy final 4.0569870776069332842e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1201273565018183831 4.1201273565018183831 y final -2.3787532296824269729 2.3787532296824269729 z final -6.4841734230401257832 6.4841734230401257832 xy final 4.0569870776069332842e-09 xz final -5.4190272640536975751e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1201273565018183831 4.1201273565018183831 y final -2.3787532296824269729 2.3787532296824269729 z final -6.4841734230401257832 6.4841734230401257832 xy final 4.0569870776069332842e-09 xz final -5.4190272640536975751e-06 yz final -7.1546393081178365889e-09 remap Changing box ... triclinic box = (-4.1201274 -2.3781605 -6.4825576) to (4.1201274 2.3781605 6.4825576) with tilt (4.0559761e-09 -5.4176769e-06 -7.1528564e-09) triclinic box = (-4.1201274 -2.3787532 -6.4825576) to (4.1201274 2.3787532 6.4825576) with tilt (4.0559761e-09 -5.4176769e-06 -7.1528564e-09) triclinic box = (-4.1201274 -2.3787532 -6.4841734) to (4.1201274 2.3787532 6.4841734) with tilt (4.0559761e-09 -5.4176769e-06 -7.1528564e-09) triclinic box = (-4.1201274 -2.3787532 -6.4841734) to (4.1201274 2.3787532 6.4841734) with tilt (4.0569871e-09 -5.4176769e-06 -7.1528564e-09) triclinic box = (-4.1201274 -2.3787532 -6.4841734) to (4.1201274 2.3787532 6.4841734) with tilt (4.0569871e-09 -5.4190273e-06 -7.1528564e-09) triclinic box = (-4.1201274 -2.3787532 -6.4841734) to (4.1201274 2.3787532 6.4841734) with tilt (4.0569871e-09 -5.4190273e-06 -7.1546393e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30562557 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025425601 estimated relative force accuracy = 7.6568443e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 295 0.029459408 -10.308563 -29309.966 -29306.52 -23727.863 -0.010325607 0.33201225 0.0064282724 -237.72111 -28926.687 -28923.286 -23417.58 -0.010190582 0.32767062 0.0063442116 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40956 ave 40956 max 40956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40956 Ave neighs/atom = 682.6 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 -4.1211540515819340413 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1211540515819340413 4.1211540515819340413 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1211540515819340413 4.1211540515819340413 y final -2.3793459915138956973 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1211540515819340413 4.1211540515819340413 y final -2.3793459915138956973 2.3793459915138956973 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1211540515819340413 4.1211540515819340413 y final -2.3793459915138956973 2.3793459915138956973 z final -6.4857892150717830759 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1211540515819340413 4.1211540515819340413 y final -2.3793459915138956973 2.3793459915138956973 z final -6.4857892150717830759 6.4857892150717830759 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1211540515819340413 4.1211540515819340413 y final -2.3793459915138956973 2.3793459915138956973 z final -6.4857892150717830759 6.4857892150717830759 xy final 4.0579980387526118461e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1211540515819340413 4.1211540515819340413 y final -2.3793459915138956973 2.3793459915138956973 z final -6.4857892150717830759 6.4857892150717830759 xy final 4.0579980387526118461e-09 xz final -5.4203776321733224041e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1211540515819340413 4.1211540515819340413 y final -2.3793459915138956973 2.3793459915138956973 z final -6.4857892150717830759 6.4857892150717830759 xy final 4.0579980387526118461e-09 xz final -5.4203776321733224041e-06 yz final -7.1564221736319456881e-09 remap Changing box ... triclinic box = (-4.1211541 -2.3787532 -6.4841734) to (4.1211541 2.3787532 6.4841734) with tilt (4.0569871e-09 -5.4190273e-06 -7.1546393e-09) triclinic box = (-4.1211541 -2.379346 -6.4841734) to (4.1211541 2.379346 6.4841734) with tilt (4.0569871e-09 -5.4190273e-06 -7.1546393e-09) triclinic box = (-4.1211541 -2.379346 -6.4857892) to (4.1211541 2.379346 6.4857892) with tilt (4.0569871e-09 -5.4190273e-06 -7.1546393e-09) triclinic box = (-4.1211541 -2.379346 -6.4857892) to (4.1211541 2.379346 6.4857892) with tilt (4.057998e-09 -5.4190273e-06 -7.1546393e-09) triclinic box = (-4.1211541 -2.379346 -6.4857892) to (4.1211541 2.379346 6.4857892) with tilt (4.057998e-09 -5.4203776e-06 -7.1546393e-09) triclinic box = (-4.1211541 -2.379346 -6.4857892) to (4.1211541 2.379346 6.4857892) with tilt (4.057998e-09 -5.4203776e-06 -7.1564222e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30561358 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025439229 estimated relative force accuracy = 7.6609482e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 295 0.031787279 -10.30845 -31377.625 -31374.199 -25563.697 0.0005894837 0.32559792 -0.0085576883 -237.71849 -30967.308 -30963.927 -25229.407 0.00058177518 0.32134016 -0.0084457817 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40956 ave 40956 max 40956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40956 Ave neighs/atom = 682.6 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 -4.1221807466620488114 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1221807466620488114 4.1221807466620488114 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1221807466620488114 4.1221807466620488114 y final -2.3799387533453635335 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1221807466620488114 4.1221807466620488114 y final -2.3799387533453635335 2.3799387533453635335 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1221807466620488114 4.1221807466620488114 y final -2.3799387533453635335 2.3799387533453635335 z final -6.4874050071034394804 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1221807466620488114 4.1221807466620488114 y final -2.3799387533453635335 2.3799387533453635335 z final -6.4874050071034394804 6.4874050071034394804 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1221807466620488114 4.1221807466620488114 y final -2.3799387533453635335 2.3799387533453635335 z final -6.4874050071034394804 6.4874050071034394804 xy final 4.0590089998982895809e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1221807466620488114 4.1221807466620488114 y final -2.3799387533453635335 2.3799387533453635335 z final -6.4874050071034394804 6.4874050071034394804 xy final 4.0590089998982895809e-09 xz final -5.4217280002929463861e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1221807466620488114 4.1221807466620488114 y final -2.3799387533453635335 2.3799387533453635335 z final -6.4874050071034394804 6.4874050071034394804 xy final 4.0590089998982895809e-09 xz final -5.4217280002929463861e-06 yz final -7.158205039146053133e-09 remap Changing box ... triclinic box = (-4.1221807 -2.379346 -6.4857892) to (4.1221807 2.379346 6.4857892) with tilt (4.057998e-09 -5.4203776e-06 -7.1564222e-09) triclinic box = (-4.1221807 -2.3799388 -6.4857892) to (4.1221807 2.3799388 6.4857892) with tilt (4.057998e-09 -5.4203776e-06 -7.1564222e-09) triclinic box = (-4.1221807 -2.3799388 -6.487405) to (4.1221807 2.3799388 6.487405) with tilt (4.057998e-09 -5.4203776e-06 -7.1564222e-09) triclinic box = (-4.1221807 -2.3799388 -6.487405) to (4.1221807 2.3799388 6.487405) with tilt (4.059009e-09 -5.4203776e-06 -7.1564222e-09) triclinic box = (-4.1221807 -2.3799388 -6.487405) to (4.1221807 2.3799388 6.487405) with tilt (4.059009e-09 -5.421728e-06 -7.1564222e-09) triclinic box = (-4.1221807 -2.3799388 -6.487405) to (4.1221807 2.3799388 6.487405) with tilt (4.059009e-09 -5.421728e-06 -7.158205e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30560159 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025452869 estimated relative force accuracy = 7.665056e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 295 0.034103884 -10.308325 -33436.594 -33433.163 -27389.429 -0.0016150616 0.32045157 -0.00097303616 -237.71562 -32999.353 -32995.966 -27031.265 -0.0015939419 0.31626111 -0.00096031203 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40956 ave 40956 max 40956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40956 Ave neighs/atom = 682.6 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 -4.1232074417421644696 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1232074417421644696 4.1232074417421644696 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1232074417421644696 4.1232074417421644696 y final -2.3805315151768322579 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1232074417421644696 4.1232074417421644696 y final -2.3805315151768322579 2.3805315151768322579 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1232074417421644696 4.1232074417421644696 y final -2.3805315151768322579 2.3805315151768322579 z final -6.4890207991350967731 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1232074417421644696 4.1232074417421644696 y final -2.3805315151768322579 2.3805315151768322579 z final -6.4890207991350967731 6.4890207991350967731 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1232074417421644696 4.1232074417421644696 y final -2.3805315151768322579 2.3805315151768322579 z final -6.4890207991350967731 6.4890207991350967731 xy final 4.06001996104396897e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1232074417421644696 4.1232074417421644696 y final -2.3805315151768322579 2.3805315151768322579 z final -6.4890207991350967731 6.4890207991350967731 xy final 4.06001996104396897e-09 xz final -5.4230783684125720621e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1232074417421644696 4.1232074417421644696 y final -2.3805315151768322579 2.3805315151768322579 z final -6.4890207991350967731 6.4890207991350967731 xy final 4.06001996104396897e-09 xz final -5.4230783684125720621e-06 yz final -7.1599879046601622322e-09 remap Changing box ... triclinic box = (-4.1232074 -2.3799388 -6.487405) to (4.1232074 2.3799388 6.487405) with tilt (4.059009e-09 -5.421728e-06 -7.158205e-09) triclinic box = (-4.1232074 -2.3805315 -6.487405) to (4.1232074 2.3805315 6.487405) with tilt (4.059009e-09 -5.421728e-06 -7.158205e-09) triclinic box = (-4.1232074 -2.3805315 -6.4890208) to (4.1232074 2.3805315 6.4890208) with tilt (4.059009e-09 -5.421728e-06 -7.158205e-09) triclinic box = (-4.1232074 -2.3805315 -6.4890208) to (4.1232074 2.3805315 6.4890208) with tilt (4.06002e-09 -5.421728e-06 -7.158205e-09) triclinic box = (-4.1232074 -2.3805315 -6.4890208) to (4.1232074 2.3805315 6.4890208) with tilt (4.06002e-09 -5.4230784e-06 -7.158205e-09) triclinic box = (-4.1232074 -2.3805315 -6.4890208) to (4.1232074 2.3805315 6.4890208) with tilt (4.06002e-09 -5.4230784e-06 -7.1599879e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3055896 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025466523 estimated relative force accuracy = 7.6691678e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 295 0.036414508 -10.308197 -35484.322 -35480.897 -29205.659 -8.1266019e-06 0.32108439 0.0020229677 -237.71266 -35020.303 -35016.923 -28823.744 -8.0203325e-06 0.31688566 0.0019965139 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40956 ave 40956 max 40956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40956 Ave neighs/atom = 682.6 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 -4.1242341368222792397 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1242341368222792397 4.1242341368222792397 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1242341368222792397 4.1242341368222792397 y final -2.3811242770083009823 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1242341368222792397 4.1242341368222792397 y final -2.3811242770083009823 2.3811242770083009823 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1242341368222792397 4.1242341368222792397 y final -2.3811242770083009823 2.3811242770083009823 z final -6.490636591166754954 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1242341368222792397 4.1242341368222792397 y final -2.3811242770083009823 2.3811242770083009823 z final -6.490636591166754954 6.490636591166754954 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1242341368222792397 4.1242341368222792397 y final -2.3811242770083009823 2.3811242770083009823 z final -6.490636591166754954 6.490636591166754954 xy final 4.0610309221896475319e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1242341368222792397 4.1242341368222792397 y final -2.3811242770083009823 2.3811242770083009823 z final -6.490636591166754954 6.490636591166754954 xy final 4.0610309221896475319e-09 xz final -5.4244287365321968911e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1242341368222792397 4.1242341368222792397 y final -2.3811242770083009823 2.3811242770083009823 z final -6.490636591166754954 6.490636591166754954 xy final 4.0610309221896475319e-09 xz final -5.4244287365321968911e-06 yz final -7.1617707701742721586e-09 remap Changing box ... triclinic box = (-4.1242341 -2.3805315 -6.4890208) to (4.1242341 2.3805315 6.4890208) with tilt (4.06002e-09 -5.4230784e-06 -7.1599879e-09) triclinic box = (-4.1242341 -2.3811243 -6.4890208) to (4.1242341 2.3811243 6.4890208) with tilt (4.06002e-09 -5.4230784e-06 -7.1599879e-09) triclinic box = (-4.1242341 -2.3811243 -6.4906366) to (4.1242341 2.3811243 6.4906366) with tilt (4.06002e-09 -5.4230784e-06 -7.1599879e-09) triclinic box = (-4.1242341 -2.3811243 -6.4906366) to (4.1242341 2.3811243 6.4906366) with tilt (4.0610309e-09 -5.4230784e-06 -7.1599879e-09) triclinic box = (-4.1242341 -2.3811243 -6.4906366) to (4.1242341 2.3811243 6.4906366) with tilt (4.0610309e-09 -5.4244287e-06 -7.1599879e-09) triclinic box = (-4.1242341 -2.3811243 -6.4906366) to (4.1242341 2.3811243 6.4906366) with tilt (4.0610309e-09 -5.4244287e-06 -7.1617708e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30557761 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.0002548019 estimated relative force accuracy = 7.6732835e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 295 0.038715372 -10.308063 -37522.718 -37519.305 -31012.781 -0.00046030597 0.31270015 0.0068447882 -237.70958 -37032.044 -37028.675 -30607.235 -0.00045428667 0.30861106 0.0067552808 Loop time of 7.62e-07 on 1 procs for 0 steps with 60 atoms 131.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.62e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40812 ave 40812 max 40812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40812 Ave neighs/atom = 680.2 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 -4.1252608319023940098 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1252608319023940098 4.1252608319023940098 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1252608319023940098 4.1252608319023940098 y final -2.3817170388397688185 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1252608319023940098 4.1252608319023940098 y final -2.3817170388397688185 2.3817170388397688185 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1252608319023940098 4.1252608319023940098 y final -2.3817170388397688185 2.3817170388397688185 z final -6.4922523831984113585 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1252608319023940098 4.1252608319023940098 y final -2.3817170388397688185 2.3817170388397688185 z final -6.4922523831984113585 6.4922523831984113585 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1252608319023940098 4.1252608319023940098 y final -2.3817170388397688185 2.3817170388397688185 z final -6.4922523831984113585 6.4922523831984113585 xy final 4.0620418833353252667e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1252608319023940098 4.1252608319023940098 y final -2.3817170388397688185 2.3817170388397688185 z final -6.4922523831984113585 6.4922523831984113585 xy final 4.0620418833353252667e-09 xz final -5.425779104651820873e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1252608319023940098 4.1252608319023940098 y final -2.3817170388397688185 2.3817170388397688185 z final -6.4922523831984113585 6.4922523831984113585 xy final 4.0620418833353252667e-09 xz final -5.425779104651820873e-06 yz final -7.1635536356883796035e-09 remap Changing box ... triclinic box = (-4.1252608 -2.3811243 -6.4906366) to (4.1252608 2.3811243 6.4906366) with tilt (4.0610309e-09 -5.4244287e-06 -7.1617708e-09) triclinic box = (-4.1252608 -2.381717 -6.4906366) to (4.1252608 2.381717 6.4906366) with tilt (4.0610309e-09 -5.4244287e-06 -7.1617708e-09) triclinic box = (-4.1252608 -2.381717 -6.4922524) to (4.1252608 2.381717 6.4922524) with tilt (4.0610309e-09 -5.4244287e-06 -7.1617708e-09) triclinic box = (-4.1252608 -2.381717 -6.4922524) to (4.1252608 2.381717 6.4922524) with tilt (4.0620419e-09 -5.4244287e-06 -7.1617708e-09) triclinic box = (-4.1252608 -2.381717 -6.4922524) to (4.1252608 2.381717 6.4922524) with tilt (4.0620419e-09 -5.4257791e-06 -7.1617708e-09) triclinic box = (-4.1252608 -2.381717 -6.4922524) to (4.1252608 2.381717 6.4922524) with tilt (4.0620419e-09 -5.4257791e-06 -7.1635536e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30556562 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025493869 estimated relative force accuracy = 7.6774031e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 295 0.041002659 -10.307917 -39550.065 -39546.684 -32810.04 0.0018381628 0.30628723 -3.6958406e-05 -237.70622 -39032.88 -39029.542 -32380.991 0.0018141256 0.30228199 -3.6475111e-05 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40812 ave 40812 max 40812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40812 Ave neighs/atom = 680.2 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 -4.126287526982509668 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.126287526982509668 4.126287526982509668 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.126287526982509668 4.126287526982509668 y final -2.3823098006712370989 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.126287526982509668 4.126287526982509668 y final -2.3823098006712370989 2.3823098006712370989 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.126287526982509668 4.126287526982509668 y final -2.3823098006712370989 2.3823098006712370989 z final -6.4938681752300686512 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.126287526982509668 4.126287526982509668 y final -2.3823098006712370989 2.3823098006712370989 z final -6.4938681752300686512 6.4938681752300686512 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.126287526982509668 4.126287526982509668 y final -2.3823098006712370989 2.3823098006712370989 z final -6.4938681752300686512 6.4938681752300686512 xy final 4.0630528444810038286e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.126287526982509668 4.126287526982509668 y final -2.3823098006712370989 2.3823098006712370989 z final -6.4938681752300686512 6.4938681752300686512 xy final 4.0630528444810038286e-09 xz final -5.427129472771445702e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.126287526982509668 4.126287526982509668 y final -2.3823098006712370989 2.3823098006712370989 z final -6.4938681752300686512 6.4938681752300686512 xy final 4.0630528444810038286e-09 xz final -5.427129472771445702e-06 yz final -7.1653365012024887027e-09 remap Changing box ... triclinic box = (-4.1262875 -2.381717 -6.4922524) to (4.1262875 2.381717 6.4922524) with tilt (4.0620419e-09 -5.4257791e-06 -7.1635536e-09) triclinic box = (-4.1262875 -2.3823098 -6.4922524) to (4.1262875 2.3823098 6.4922524) with tilt (4.0620419e-09 -5.4257791e-06 -7.1635536e-09) triclinic box = (-4.1262875 -2.3823098 -6.4938682) to (4.1262875 2.3823098 6.4938682) with tilt (4.0620419e-09 -5.4257791e-06 -7.1635536e-09) triclinic box = (-4.1262875 -2.3823098 -6.4938682) to (4.1262875 2.3823098 6.4938682) with tilt (4.0630528e-09 -5.4257791e-06 -7.1635536e-09) triclinic box = (-4.1262875 -2.3823098 -6.4938682) to (4.1262875 2.3823098 6.4938682) with tilt (4.0630528e-09 -5.4271295e-06 -7.1635536e-09) triclinic box = (-4.1262875 -2.3823098 -6.4938682) to (4.1262875 2.3823098 6.4938682) with tilt (4.0630528e-09 -5.4271295e-06 -7.1653365e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30555363 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025507562 estimated relative force accuracy = 7.6815266e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 295 0.043285587 -10.307764 -41566.263 -41562.851 -34598.872 -0.0069199773 0.29904457 -0.0041476022 -237.70269 -41022.712 -41019.344 -34146.431 -0.0068294866 0.29513404 -0.0040933651 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: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40560 ave 40560 max 40560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40560 Ave neighs/atom = 676 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 -4.1273142220626244381 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1273142220626244381 4.1273142220626244381 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1273142220626244381 4.1273142220626244381 y final -2.3829025625027053792 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1273142220626244381 4.1273142220626244381 y final -2.3829025625027053792 2.3829025625027053792 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1273142220626244381 4.1273142220626244381 y final -2.3829025625027053792 2.3829025625027053792 z final -6.4954839672617250557 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1273142220626244381 4.1273142220626244381 y final -2.3829025625027053792 2.3829025625027053792 z final -6.4954839672617250557 6.4954839672617250557 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1273142220626244381 4.1273142220626244381 y final -2.3829025625027053792 2.3829025625027053792 z final -6.4954839672617250557 6.4954839672617250557 xy final 4.0640638056266815633e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1273142220626244381 4.1273142220626244381 y final -2.3829025625027053792 2.3829025625027053792 z final -6.4954839672617250557 6.4954839672617250557 xy final 4.0640638056266815633e-09 xz final -5.428479840891069684e-06 yz final $(v_currscale*v_yz_orig) remap change_box all x final -4.1273142220626244381 4.1273142220626244381 y final -2.3829025625027053792 2.3829025625027053792 z final -6.4954839672617250557 6.4954839672617250557 xy final 4.0640638056266815633e-09 xz final -5.428479840891069684e-06 yz final -7.1671193667165961476e-09 remap Changing box ... triclinic box = (-4.1273142 -2.3823098 -6.4938682) to (4.1273142 2.3823098 6.4938682) with tilt (4.0630528e-09 -5.4271295e-06 -7.1653365e-09) triclinic box = (-4.1273142 -2.3829026 -6.4938682) to (4.1273142 2.3829026 6.4938682) with tilt (4.0630528e-09 -5.4271295e-06 -7.1653365e-09) triclinic box = (-4.1273142 -2.3829026 -6.495484) to (4.1273142 2.3829026 6.495484) with tilt (4.0630528e-09 -5.4271295e-06 -7.1653365e-09) triclinic box = (-4.1273142 -2.3829026 -6.495484) to (4.1273142 2.3829026 6.495484) with tilt (4.0640638e-09 -5.4271295e-06 -7.1653365e-09) triclinic box = (-4.1273142 -2.3829026 -6.495484) to (4.1273142 2.3829026 6.495484) with tilt (4.0640638e-09 -5.4284798e-06 -7.1653365e-09) triclinic box = (-4.1273142 -2.3829026 -6.495484) to (4.1273142 2.3829026 6.495484) with tilt (4.0640638e-09 -5.4284798e-06 -7.1671194e-09) run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30554164 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025521268 estimated relative force accuracy = 7.6856541e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 295 0.045558758 -10.307606 -43573.718 -43570.343 -36377.803 -0.00049900969 0.30819767 -0.0051020026 -237.69905 -43003.916 -43000.585 -35902.1 -0.00049248428 0.30416746 -0.005035285 Loop time of 8.12e-07 on 1 procs for 0 steps with 60 atoms 123.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.12e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40560 ave 40560 max 40560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40560 Ave neighs/atom = 676 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 599.14600044383394106 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 -4.1067803204603228195 $(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 -4.1067803204603228195 4.1067803204603228195 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 -4.1067803204603228195 4.1067803204603228195 y final -2.3710473258733388846 $(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 -4.1067803204603228195 4.1067803204603228195 y final -2.3710473258733388846 2.3710473258733388846 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 -4.1067803204603228195 4.1067803204603228195 y final -2.3710473258733388846 2.3710473258733388846 z final -6.4631681266285827547 $(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 -4.1067803204603228195 4.1067803204603228195 y final -2.3710473258733388846 2.3710473258733388846 z final -6.4631681266285827547 6.4631681266285827547 xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -4.1067803204603228195 4.1067803204603228195 y final -2.3710473258733388846 2.3710473258733388846 z final -6.4631681266285827547 6.4631681266285827547 xy final 4.0438445827131161151e-09 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -4.1067803204603228195 4.1067803204603228195 y final -2.3710473258733388846 2.3710473258733388846 z final -6.4631681266285827547 6.4631681266285827547 xy final 4.0438445827131161151e-09 xz final -5.4014724784985773394e-06 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -4.1067803204603228195 4.1067803204603228195 y final -2.3710473258733388846 2.3710473258733388846 z final -6.4631681266285827547 6.4631681266285827547 xy final 4.0438445827131161151e-09 xz final -5.4014724784985773394e-06 yz final -7.1314620564344249164e-09 remap Changing box ... triclinic box = (-4.1067803 -2.3829026 -6.495484) to (4.1067803 2.3829026 6.495484) with tilt (4.0640638e-09 -5.4284798e-06 -7.1671194e-09) triclinic box = (-4.1067803 -2.3710473 -6.495484) to (4.1067803 2.3710473 6.495484) with tilt (4.0640638e-09 -5.4284798e-06 -7.1671194e-09) triclinic box = (-4.1067803 -2.3710473 -6.4631681) to (4.1067803 2.3710473 6.4631681) with tilt (4.0640638e-09 -5.4284798e-06 -7.1671194e-09) triclinic box = (-4.1067803 -2.3710473 -6.4631681) to (4.1067803 2.3710473 6.4631681) with tilt (4.0438446e-09 -5.4284798e-06 -7.1671194e-09) triclinic box = (-4.1067803 -2.3710473 -6.4631681) to (4.1067803 2.3710473 6.4631681) with tilt (4.0438446e-09 -5.4014725e-06 -7.1671194e-09) triclinic box = (-4.1067803 -2.3710473 -6.4631681) to (4.1067803 2.3710473 6.4631681) with tilt (4.0438446e-09 -5.4014725e-06 -7.1314621e-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) = 0.30578157 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025249637 estimated relative force accuracy = 7.6038531e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 8.836 | 8.836 | 8.836 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 295 0 -10.3093 -1415.9101 -1412.3493 1007.0053 -0.0015508006 0.3872131 0.0065924456 -237.73811 -1397.3946 -1393.8804 993.83699 -0.0015305212 0.38214961 0.006506238 302 0 -10.309305 0.26117395 0.24299579 4.6375886 -0.003846276 0.20786695 0.00051109359 -237.73823 0.25775865 0.2398182 4.5769441 -0.0037959793 0.20514873 0.00050441015 Loop time of 0.0347351 on 1 procs for 7 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 = -237.738106933413 -237.738225554529 -237.738225554529 Force two-norm initial, final = 16.211788 0.0025809824 Force max component initial, final = 10.260909 0.0015680291 Final line search alpha, max atom move = 0.031887163 5e-05 Iterations, force evaluations = 7 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014695 | 0.014695 | 0.014695 | 0.0 | 42.31 Bond | 3.565e-06 | 3.565e-06 | 3.565e-06 | 0.0 | 0.01 Kspace | 0.0070122 | 0.0070122 | 0.0070122 | 0.0 | 20.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00034492 | 0.00034492 | 0.00034492 | 0.0 | 0.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.633e-06 | 6.633e-06 | 6.633e-06 | 0.0 | 0.02 Other | | 0.01267 | | | 36.48 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41388 ave 41388 max 41388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41388 Ave neighs/atom = 689.8 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) = 0.30577841 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025257816 estimated relative force accuracy = 7.6063164e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 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) = 7.711 | 7.711 | 7.711 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.008295568 -10.309305 0.21528974 0.19799982 0.15129463 -0.0038454598 0.21041569 0.00053419092 -237.73823 0.21247445 0.19541063 0.14931619 -0.0037951737 0.20766414 0.00052720545 349 0.0018090243 -10.309307 -329.84604 -328.95576 200.51857 -0.0075538683 0.34190377 -0.00064654575 -237.73826 -325.53273 -324.65409 197.89644 -0.0074550884 0.33743278 -0.00063809104 Loop time of 0.0765131 on 1 procs for 47 steps with 60 atoms 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -237.738225559888 -237.73826153766 -237.738262687273 Force two-norm initial, final = 1.0793944 0.20381794 Force max component initial, final = 0.19130034 0.041717091 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 47 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050891 | 0.050891 | 0.050891 | 0.0 | 66.51 Bond | 1.0748e-05 | 1.0748e-05 | 1.0748e-05 | 0.0 | 0.01 Kspace | 0.024199 | 0.024199 | 0.024199 | 0.0 | 31.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011698 | 0.0011698 | 0.0011698 | 0.0 | 1.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002419 | | | 0.32 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41244 ave 41244 max 41244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41244 Ave neighs/atom = 687.4 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 = (8.21121030250171, 0.0, 0.0) Angstrom print "Relaxed b = (${xy_A}, ${dely_A}, 0.0) Angstrom" Relaxed b = (1.78116547758942e-08, 4.74074234263305, 0.0) Angstrom print "Relaxed c = (${xz_A}, ${yz_A}, ${delz_A}) Angstrom" Relaxed c = (-3.89038630799986e-06, -5.66552613244661e-09, 12.9316761516507) Angstrom print "Energy per atom = ${E_eV} eV/atom" Energy per atom = -10.3093067243174 eV/atom print "======================================" ====================================== print "${delx_A}" file ${resultsfile} print "${delx_A}" file output/lammps_results0.txt 8.21121030250171 print "${dely_A}" append ${resultsfile} print "${dely_A}" append output/lammps_results0.txt 4.74074234263305 print "${delz_A}" append ${resultsfile} print "${delz_A}" append output/lammps_results0.txt 12.9316761516507 print "${xy_A}" append ${resultsfile} print "${xy_A}" append output/lammps_results0.txt 1.78116547758942e-08 print "${xz_A}" append ${resultsfile} print "${xz_A}" append output/lammps_results0.txt -3.89038630799986e-06 print "${yz_A}" append ${resultsfile} print "${yz_A}" append output/lammps_results0.txt -5.66552613244661e-09 print "${E_eV}" append ${resultsfile} print "${E_eV}" append output/lammps_results0.txt -10.3093067243174 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) = 0.30577841 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025257816 estimated relative force accuracy = 7.6063164e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Total wall time: 0:00:01