# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 6.6462337777018545*${_u_distance} variable latticeconst_converted equal 6.6462337777018545*1 lattice fcc ${latticeconst_converted} lattice fcc 6.64623377770185 Lattice spacing in x,y,z = 6.6462338 6.6462338 6.6462338 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (66.462338 66.462338 66.462338) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (66.462338 66.462338 66.462338) create_atoms CPU = 0.001 seconds variable mass_converted equal 131.293*${_u_mass} variable mass_converted equal 131.293*1 kim interactions Xe #=== BEGIN kim interactions ================================== pair_style kim EAM_Dynamo_SmirnovaKuskinStarikov_2013_UMoXe__MO_679329885632_005 pair_coeff * * Xe #=== END kim interactions ==================================== mass 1 ${mass_converted} mass 1 131.293 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 293580.252629225 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 293580.252629225/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 293580.252629225/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 293580.252629225/(1*1*${_u_distance}) variable V0_metal equal 293580.252629225/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 293580.252629225*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 293580.252629225 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*1 variable Tdamp_converted equal 0.01*${_u_time} variable Tdamp_converted equal 0.01*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 0.1*${_u_time} variable Pdamp_converted equal 0.1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 313.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.01 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.01 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.01 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.01 iso 0 0 0.1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 1000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 1000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 1000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "313.15 - 1.0" variable T_up equal "313.15 + 1.0" variable P_low equal "0.0 - 5.0" variable P_up equal "0.0 + 5.0" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 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/MO_679329885632_005#item-citation CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1960961 ghost atom cutoff = 8.1960961 binsize = 4.098048, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.776 | 3.776 | 3.776 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 285.63545 285.63545 123.76467 123.76467 313.15 313.15 293580.25 293580.25 6000.344 6000.344 1000 348.9556 348.9556 187.27454 187.27454 312.78297 312.78297 578302.01 578302.01 9.9808097 9.9808097 Loop time of 2.14734 on 1 procs for 1000 steps with 4000 atoms Performance: 40.236 ns/day, 0.596 hours/ns, 465.692 timesteps/s, 1.863 Matom-step/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8423 | 1.8423 | 1.8423 | 0.0 | 85.79 Neigh | 0.14468 | 0.14468 | 0.14468 | 0.0 | 6.74 Comm | 0.016887 | 0.016887 | 0.016887 | 0.0 | 0.79 Output | 0.00014141 | 0.00014141 | 0.00014141 | 0.0 | 0.01 Modify | 0.13146 | 0.13146 | 0.13146 | 0.0 | 6.12 Other | | 0.01188 | | | 0.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2845 ave 2845 max 2845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 59680 ave 59680 max 59680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59680 Ave neighs/atom = 14.92 Neighbor list builds = 29 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.030278176799, Press = 12.0940892790924 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1960961 ghost atom cutoff = 8.1960961 binsize = 4.098048, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.413 | 3.413 | 3.413 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 348.9556 348.9556 187.27454 187.27454 312.78297 312.78297 578302.01 578302.01 9.9808097 9.9808097 2000 294.69802 294.69802 133.86746 133.86746 311.13762 311.13762 827596.55 827596.55 8.9210115 8.9210115 Loop time of 1.77139 on 1 procs for 1000 steps with 4000 atoms Performance: 48.775 ns/day, 0.492 hours/ns, 564.530 timesteps/s, 2.258 Matom-step/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5147 | 1.5147 | 1.5147 | 0.0 | 85.51 Neigh | 0.096618 | 0.096618 | 0.096618 | 0.0 | 5.45 Comm | 0.01365 | 0.01365 | 0.01365 | 0.0 | 0.77 Output | 8.1673e-05 | 8.1673e-05 | 8.1673e-05 | 0.0 | 0.00 Modify | 0.13523 | 0.13523 | 0.13523 | 0.0 | 7.63 Other | | 0.01106 | | | 0.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2472 ave 2472 max 2472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 42192 ave 42192 max 42192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42192 Ave neighs/atom = 10.548 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.101728730776, Press = 10.4864337452027 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1960961 ghost atom cutoff = 8.1960961 binsize = 4.098048, bins = 23 23 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.427 | 3.427 | 3.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 294.69802 294.69802 133.86746 133.86746 311.13762 311.13762 827596.55 827596.55 8.9210115 8.9210115 3000 248.53975 248.53975 88.130896 88.130896 310.3218 310.3218 1360373.8 1360373.8 12.138741 12.138741 Loop time of 1.43303 on 1 procs for 1000 steps with 4000 atoms Performance: 60.292 ns/day, 0.398 hours/ns, 697.823 timesteps/s, 2.791 Matom-step/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1652 | 1.1652 | 1.1652 | 0.0 | 81.31 Neigh | 0.11178 | 0.11178 | 0.11178 | 0.0 | 7.80 Comm | 0.012792 | 0.012792 | 0.012792 | 0.0 | 0.89 Output | 5.0214e-05 | 5.0214e-05 | 5.0214e-05 | 0.0 | 0.00 Modify | 0.13271 | 0.13271 | 0.13271 | 0.0 | 9.26 Other | | 0.01051 | | | 0.73 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2025 ave 2025 max 2025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 27040 ave 27040 max 27040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27040 Ave neighs/atom = 6.76 Neighbor list builds = 31 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.942253234677, Press = 11.5802561540556 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1960961 ghost atom cutoff = 8.1960961 binsize = 4.098048, bins = 28 28 28 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.477 | 3.477 | 3.477 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 248.53975 248.53975 88.130896 88.130896 310.3218 310.3218 1360373.8 1360373.8 12.138741 12.138741 4000 212.22285 212.22285 51.079146 51.079146 311.74342 311.74342 2994122 2994122 15.249892 15.249892 Loop time of 1.17054 on 1 procs for 1000 steps with 4000 atoms Performance: 73.812 ns/day, 0.325 hours/ns, 854.303 timesteps/s, 3.417 Matom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87411 | 0.87411 | 0.87411 | 0.0 | 74.68 Neigh | 0.13997 | 0.13997 | 0.13997 | 0.0 | 11.96 Comm | 0.012438 | 0.012438 | 0.012438 | 0.0 | 1.06 Output | 7.8959e-05 | 7.8959e-05 | 7.8959e-05 | 0.0 | 0.01 Modify | 0.13296 | 0.13296 | 0.13296 | 0.0 | 11.36 Other | | 0.01098 | | | 0.94 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1490 ave 1490 max 1490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14432 ave 14432 max 14432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14432 Ave neighs/atom = 3.608 Neighbor list builds = 56 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.009037732239, Press = 12.768758664589 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1960961 ghost atom cutoff = 8.1960961 binsize = 4.098048, bins = 36 36 36 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.599 | 3.599 | 3.599 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 212.22285 212.22285 51.079146 51.079146 311.74342 311.74342 2994122 2994122 15.249892 15.249892 5000 190.58779 190.58779 28.179292 28.179292 314.19025 314.19025 9655881.2 9655881.2 9.42428 9.42428 Loop time of 1.01184 on 1 procs for 1000 steps with 4000 atoms Performance: 85.389 ns/day, 0.281 hours/ns, 988.299 timesteps/s, 3.953 Matom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65988 | 0.65988 | 0.65988 | 0.0 | 65.22 Neigh | 0.19589 | 0.19589 | 0.19589 | 0.0 | 19.36 Comm | 0.012287 | 0.012287 | 0.012287 | 0.0 | 1.21 Output | 5.316e-05 | 5.316e-05 | 5.316e-05 | 0.0 | 0.01 Modify | 0.13195 | 0.13195 | 0.13195 | 0.0 | 13.04 Other | | 0.01178 | | | 1.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 999 ave 999 max 999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6734 ave 6734 max 6734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6734 Ave neighs/atom = 1.6835 Neighbor list builds = 109 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.003620438438, Press = 12.7017908850832 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1960961 ghost atom cutoff = 8.1960961 binsize = 4.098048, bins = 52 52 52 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.039 | 4.039 | 4.039 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 190.58779 190.58779 28.179292 28.179292 314.19025 314.19025 9655881.2 9655881.2 9.42428 9.42428 6000 177.81446 177.81446 16.23783 16.23783 312.58095 312.58095 41514267 41514267 2.9779351 2.9779351 Loop time of 1.02062 on 1 procs for 1000 steps with 4000 atoms Performance: 84.655 ns/day, 0.284 hours/ns, 979.798 timesteps/s, 3.919 Matom-step/s 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53995 | 0.53995 | 0.53995 | 0.0 | 52.90 Neigh | 0.32057 | 0.32057 | 0.32057 | 0.0 | 31.41 Comm | 0.013963 | 0.013963 | 0.013963 | 0.0 | 1.37 Output | 5.3721e-05 | 5.3721e-05 | 5.3721e-05 | 0.0 | 0.01 Modify | 0.13231 | 0.13231 | 0.13231 | 0.0 | 12.96 Other | | 0.01377 | | | 1.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 608 ave 608 max 608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3418 Ave neighs/atom = 0.8545 Neighbor list builds = 200 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.966353569273, Press = 11.3487691288602 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1960961 ghost atom cutoff = 8.1960961 binsize = 4.098048, bins = 85 85 85 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.11 | 6.11 | 6.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 177.81446 177.81446 16.23783 16.23783 312.58095 312.58095 41514267 41514267 2.9779351 2.9779351 7000 170.2825 170.2825 7.7768451 7.7768451 314.37822 314.37822 1.9444301e+08 1.9444301e+08 0.76845778 0.76845778 Loop time of 1.46247 on 1 procs for 1000 steps with 4000 atoms Performance: 59.078 ns/day, 0.406 hours/ns, 683.773 timesteps/s, 2.735 Matom-step/s 96.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47067 | 0.47067 | 0.47067 | 0.0 | 32.18 Neigh | 0.81381 | 0.81381 | 0.81381 | 0.0 | 55.65 Comm | 0.021201 | 0.021201 | 0.021201 | 0.0 | 1.45 Output | 0.00014522 | 0.00014522 | 0.00014522 | 0.0 | 0.01 Modify | 0.13902 | 0.13902 | 0.13902 | 0.0 | 9.51 Other | | 0.01763 | | | 1.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 359 ave 359 max 359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1872 ave 1872 max 1872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1872 Ave neighs/atom = 0.468 Neighbor list builds = 316 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.879287200981, Press = 9.75429774656283 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1960961 ghost atom cutoff = 8.1960961 binsize = 4.098048, bins = 142 142 142 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 15.45 | 15.45 | 15.45 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 170.2825 170.2825 7.7768451 7.7768451 314.37822 314.37822 1.9444301e+08 1.9444301e+08 0.76845778 0.76845778 8000 159.98005 159.98005 2.5872969 2.5872969 304.48696 304.48696 9.7533794e+08 9.7533794e+08 0.16573252 0.16573252 Loop time of 5.52158 on 1 procs for 1000 steps with 4000 atoms Performance: 15.648 ns/day, 1.534 hours/ns, 181.107 timesteps/s, 724.430 katom-step/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46804 | 0.46804 | 0.46804 | 0.0 | 8.48 Neigh | 4.7856 | 4.7856 | 4.7856 | 0.0 | 86.67 Comm | 0.048353 | 0.048353 | 0.048353 | 0.0 | 0.88 Output | 8.4268e-05 | 8.4268e-05 | 8.4268e-05 | 0.0 | 0.00 Modify | 0.18864 | 0.18864 | 0.18864 | 0.0 | 3.42 Other | | 0.03082 | | | 0.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 195 ave 195 max 195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 756 ave 756 max 756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 756 Ave neighs/atom = 0.189 Neighbor list builds = 500 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" jump SELF unstable print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation." ERROR: System volume 975337939.70632 A^3 has become larger than 293580252.629225 A^3. Aborting calculation. Total wall time: 0:00:15