# 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 ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.01 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.01 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.01 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.01 iso 0 0 0.1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "333.15 - 1.0" variable T_up equal "333.15 + 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 0 295.97367 295.97367 123.76467 123.76467 333.15 333.15 293580.25 293580.25 6037.9571 6037.9571 1000 349.62127 349.62127 177.40353 177.40353 333.16689 333.16689 605849.99 605849.99 14.194744 14.194744 Loop time of 2.13753 on 1 procs for 1000 steps with 4000 atoms Performance: 40.420 ns/day, 0.594 hours/ns, 467.830 timesteps/s, 1.871 Matom-step/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8215 | 1.8215 | 1.8215 | 0.0 | 85.21 Neigh | 0.15736 | 0.15736 | 0.15736 | 0.0 | 7.36 Comm | 0.016557 | 0.016557 | 0.016557 | 0.0 | 0.77 Output | 8.5912e-05 | 8.5912e-05 | 8.5912e-05 | 0.0 | 0.00 Modify | 0.13079 | 0.13079 | 0.13079 | 0.0 | 6.12 Other | | 0.01126 | | | 0.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2776 ave 2776 max 2776 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: 56262 ave 56262 max 56262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56262 Ave neighs/atom = 14.0655 Neighbor list builds = 32 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 = ${P}" flag: Temp = 332.264876103268, Press = 15.3401321599653 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1960961 ghost atom cutoff = 8.1960961 binsize = 4.098048, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.413 | 3.413 | 3.413 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 349.62127 349.62127 177.40353 177.40353 333.16689 333.16689 605849.99 605849.99 14.194744 14.194744 2000 289.9636 289.9636 117.74856 117.74856 333.16168 333.16168 939495.9 939495.9 20.383823 20.383823 Loop time of 1.7063 on 1 procs for 1000 steps with 4000 atoms Performance: 50.636 ns/day, 0.474 hours/ns, 586.065 timesteps/s, 2.344 Matom-step/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4375 | 1.4375 | 1.4375 | 0.0 | 84.24 Neigh | 0.11225 | 0.11225 | 0.11225 | 0.0 | 6.58 Comm | 0.013561 | 0.013561 | 0.013561 | 0.0 | 0.79 Output | 7.6263e-05 | 7.6263e-05 | 7.6263e-05 | 0.0 | 0.00 Modify | 0.13233 | 0.13233 | 0.13233 | 0.0 | 7.76 Other | | 0.01062 | | | 0.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2343 ave 2343 max 2343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37218 ave 37218 max 37218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37218 Ave neighs/atom = 9.3045 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.297803826714, Press = 15.5651157091703 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1960961 ghost atom cutoff = 8.1960961 binsize = 4.098048, bins = 24 24 24 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.436 | 3.436 | 3.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 289.9636 289.9636 117.74856 117.74856 333.16168 333.16168 939495.9 939495.9 20.383823 20.383823 3000 240.26262 240.26262 68.186515 68.186515 332.8929 332.8929 1828575.5 1828575.5 18.274617 18.274617 Loop time of 1.34318 on 1 procs for 1000 steps with 4000 atoms Performance: 64.325 ns/day, 0.373 hours/ns, 744.500 timesteps/s, 2.978 Matom-step/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0544 | 1.0544 | 1.0544 | 0.0 | 78.50 Neigh | 0.13363 | 0.13363 | 0.13363 | 0.0 | 9.95 Comm | 0.012665 | 0.012665 | 0.012665 | 0.0 | 0.94 Output | 5.332e-05 | 5.332e-05 | 5.332e-05 | 0.0 | 0.00 Modify | 0.1318 | 0.1318 | 0.1318 | 0.0 | 9.81 Other | | 0.01062 | | | 0.79 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1811 ave 1811 max 1811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 20686 ave 20686 max 20686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20686 Ave neighs/atom = 5.1715 Neighbor list builds = 43 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.208766630261, Press = 17.3878156820751 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1960961 ghost atom cutoff = 8.1960961 binsize = 4.098048, bins = 30 30 30 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.502 | 3.502 | 3.502 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 240.26262 240.26262 68.186515 68.186515 332.8929 332.8929 1828575.5 1828575.5 18.274617 18.274617 4000 209.62576 209.62576 36.061034 36.061034 335.77273 335.77273 5162109 5162109 16.704052 16.704052 Loop time of 1.08663 on 1 procs for 1000 steps with 4000 atoms Performance: 79.512 ns/day, 0.302 hours/ns, 920.274 timesteps/s, 3.681 Matom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76027 | 0.76027 | 0.76027 | 0.0 | 69.97 Neigh | 0.16984 | 0.16984 | 0.16984 | 0.0 | 15.63 Comm | 0.012577 | 0.012577 | 0.012577 | 0.0 | 1.16 Output | 7.3297e-05 | 7.3297e-05 | 7.3297e-05 | 0.0 | 0.01 Modify | 0.13256 | 0.13256 | 0.13256 | 0.0 | 12.20 Other | | 0.01131 | | | 1.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1237 ave 1237 max 1237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9440 ave 9440 max 9440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9440 Ave neighs/atom = 2.36 Neighbor list builds = 83 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.20279377147, Press = 17.7819849578634 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1960961 ghost atom cutoff = 8.1960961 binsize = 4.098048, bins = 43 43 43 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.756 | 3.756 | 3.756 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 209.62576 209.62576 36.061034 36.061034 335.77273 335.77273 5162109 5162109 16.704052 16.704052 5000 193.23557 193.23557 19.613745 19.613745 335.8832 335.8832 20829699 20829699 5.993271 5.993271 Loop time of 0.992378 on 1 procs for 1000 steps with 4000 atoms Performance: 87.064 ns/day, 0.276 hours/ns, 1007.680 timesteps/s, 4.031 Matom-step/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5861 | 0.5861 | 0.5861 | 0.0 | 59.06 Neigh | 0.24912 | 0.24912 | 0.24912 | 0.0 | 25.10 Comm | 0.013107 | 0.013107 | 0.013107 | 0.0 | 1.32 Output | 5.1577e-05 | 5.1577e-05 | 5.1577e-05 | 0.0 | 0.01 Modify | 0.13157 | 0.13157 | 0.13157 | 0.0 | 13.26 Other | | 0.01243 | | | 1.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 748 ave 748 max 748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 1.087 Neighbor list builds = 158 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.189591629326, Press = 16.0350681807143 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1960961 ghost atom cutoff = 8.1960961 binsize = 4.098048, bins = 68 68 68 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.815 | 4.815 | 4.815 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 193.23557 193.23557 19.613745 19.613745 335.8832 335.8832 20829699 20829699 5.993271 5.993271 6000 181.80343 181.80343 10.56233 10.56233 331.27752 331.27752 97016949 97016949 1.5520803 1.5520803 Loop time of 1.16974 on 1 procs for 1000 steps with 4000 atoms Performance: 73.862 ns/day, 0.325 hours/ns, 854.888 timesteps/s, 3.420 Matom-step/s 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50432 | 0.50432 | 0.50432 | 0.0 | 43.11 Neigh | 0.50326 | 0.50326 | 0.50326 | 0.0 | 43.02 Comm | 0.014846 | 0.014846 | 0.014846 | 0.0 | 1.27 Output | 5.1367e-05 | 5.1367e-05 | 5.1367e-05 | 0.0 | 0.00 Modify | 0.13242 | 0.13242 | 0.13242 | 0.0 | 11.32 Other | | 0.01484 | | | 1.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 446 ave 446 max 446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2404 ave 2404 max 2404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2404 Ave neighs/atom = 0.601 Neighbor list builds = 271 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.033712654727, Press = 13.5463624205928 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1960961 ghost atom cutoff = 8.1960961 binsize = 4.098048, bins = 113 113 113 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 9.596 | 9.596 | 9.596 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 181.80343 181.80343 10.56233 10.56233 331.27752 331.27752 97016949 97016949 1.5520803 1.5520803 7000 177.0119 177.0119 4.2357322 4.2357322 334.2472 334.2472 4.7812246e+08 4.7812246e+08 0.35890585 0.35890585 Loop time of 3.01427 on 1 procs for 1000 steps with 4000 atoms Performance: 28.664 ns/day, 0.837 hours/ns, 331.755 timesteps/s, 1.327 Matom-step/s 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47264 | 0.47264 | 0.47264 | 0.0 | 15.68 Neigh | 2.3197 | 2.3197 | 2.3197 | 0.0 | 76.96 Comm | 0.033135 | 0.033135 | 0.033135 | 0.0 | 1.10 Output | 0.00014856 | 0.00014856 | 0.00014856 | 0.0 | 0.00 Modify | 0.16354 | 0.16354 | 0.16354 | 0.0 | 5.43 Other | | 0.0251 | | | 0.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 266 ave 266 max 266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1112 ave 1112 max 1112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1112 Ave neighs/atom = 0.278 Neighbor list builds = 436 Dangerous builds = 0 if "${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 478122460.9092 A^3 has become larger than 293580252.629225 A^3. Aborting calculation. Total wall time: 0:00:11