# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 6.646233782172203*${_u_distance} variable latticeconst_converted equal 6.646233782172203*1 lattice fcc ${latticeconst_converted} lattice fcc 6.6462337821722 Lattice spacing in x,y,z = 6.6462338 6.6462338 6.6462338 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (66.462338 66.462338 66.462338) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (66.462338 66.462338 66.462338) create_atoms CPU = 0.001 seconds variable mass_converted equal 131.293*${_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_006 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 293580.253221624 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 293580.253221624/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 293580.253221624/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 293580.253221624/(1*1*${_u_distance}) variable V0_metal equal 293580.253221624/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 293580.253221624*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 293580.253221624 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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_006#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 6037.9569 6037.9569 1000 349.61568 349.61568 177.40351 177.40351 333.15613 333.15613 605850.12 605850.12 14.183863 14.183863 Loop time of 2.06178 on 1 procs for 1000 steps with 4000 atoms Performance: 41.906 ns/day, 0.573 hours/ns, 485.018 timesteps/s, 1.940 Matom-step/s 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6858 | 1.6858 | 1.6858 | 0.0 | 81.76 Neigh | 0.17036 | 0.17036 | 0.17036 | 0.0 | 8.26 Comm | 0.021345 | 0.021345 | 0.021345 | 0.0 | 1.04 Output | 0.00011184 | 0.00011184 | 0.00011184 | 0.0 | 0.01 Modify | 0.16953 | 0.16953 | 0.16953 | 0.0 | 8.22 Other | | 0.01463 | | | 0.71 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 = ${P}" flag: Temp = 332.264382965969, Press = 15.3394826456953 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1960961 ghost atom cutoff = 8.1960961 binsize = 4.098048, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.413 | 3.413 | 3.413 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 349.61568 349.61568 177.40351 177.40351 333.15613 333.15613 605850.12 605850.12 14.183863 14.183863 2000 289.76408 289.76408 117.70612 117.70612 332.85779 332.85779 940026.69 940026.69 19.189976 19.189976 Loop time of 1.61819 on 1 procs for 1000 steps with 4000 atoms Performance: 53.393 ns/day, 0.449 hours/ns, 617.974 timesteps/s, 2.472 Matom-step/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2975 | 1.2975 | 1.2975 | 0.0 | 80.18 Neigh | 0.1177 | 0.1177 | 0.1177 | 0.0 | 7.27 Comm | 0.016941 | 0.016941 | 0.016941 | 0.0 | 1.05 Output | 7.6653e-05 | 7.6653e-05 | 7.6653e-05 | 0.0 | 0.00 Modify | 0.1723 | 0.1723 | 0.1723 | 0.0 | 10.65 Other | | 0.01365 | | | 0.84 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2343 ave 2343 max 2343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37242 ave 37242 max 37242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37242 Ave neighs/atom = 9.3105 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.337109924044, Press = 15.5882031135831 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1960961 ghost atom cutoff = 8.1960961 binsize = 4.098048, bins = 24 24 24 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.436 | 3.436 | 3.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 289.76408 289.76408 117.70612 117.70612 332.85779 332.85779 940026.69 940026.69 19.189976 19.189976 3000 239.21476 239.21476 68.282371 68.282371 330.68029 330.68029 1826850.8 1826850.8 17.346 17.346 Loop time of 1.28441 on 1 procs for 1000 steps with 4000 atoms Performance: 67.268 ns/day, 0.357 hours/ns, 778.566 timesteps/s, 3.114 Matom-step/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9407 | 0.9407 | 0.9407 | 0.0 | 73.24 Neigh | 0.14258 | 0.14258 | 0.14258 | 0.0 | 11.10 Comm | 0.015654 | 0.015654 | 0.015654 | 0.0 | 1.22 Output | 4.6447e-05 | 4.6447e-05 | 4.6447e-05 | 0.0 | 0.00 Modify | 0.17098 | 0.17098 | 0.17098 | 0.0 | 13.31 Other | | 0.01445 | | | 1.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1810 ave 1810 max 1810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 20676 ave 20676 max 20676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20676 Ave neighs/atom = 5.169 Neighbor list builds = 43 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.162596129832, Press = 17.3520086114031 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1960961 ghost atom cutoff = 8.1960961 binsize = 4.098048, bins = 30 30 30 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.502 | 3.502 | 3.502 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 239.21476 239.21476 68.282371 68.282371 330.68029 330.68029 1826850.8 1826850.8 17.346 17.346 4000 207.73237 207.73237 36.038848 36.038848 332.15277 332.15277 5160017.7 5160017.7 16.449401 16.449401 Loop time of 1.13947 on 1 procs for 1000 steps with 4000 atoms Performance: 75.825 ns/day, 0.317 hours/ns, 877.604 timesteps/s, 3.510 Matom-step/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73269 | 0.73269 | 0.73269 | 0.0 | 64.30 Neigh | 0.1888 | 0.1888 | 0.1888 | 0.0 | 16.57 Comm | 0.016858 | 0.016858 | 0.016858 | 0.0 | 1.48 Output | 6.5894e-05 | 6.5894e-05 | 6.5894e-05 | 0.0 | 0.01 Modify | 0.18508 | 0.18508 | 0.18508 | 0.0 | 16.24 Other | | 0.01597 | | | 1.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1236 ave 1236 max 1236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9432 ave 9432 max 9432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9432 Ave neighs/atom = 2.358 Neighbor list builds = 83 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.102659200933, Press = 17.7752135442839 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1960961 ghost atom cutoff = 8.1960961 binsize = 4.098048, bins = 43 43 43 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.756 | 3.756 | 3.756 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 207.73237 207.73237 36.038848 36.038848 332.15277 332.15277 5160017.7 5160017.7 16.449401 16.449401 5000 191.12774 191.12774 19.524902 19.524902 331.97733 331.97733 20905131 20905131 5.8860395 5.8860395 Loop time of 1.05591 on 1 procs for 1000 steps with 4000 atoms Performance: 81.826 ns/day, 0.293 hours/ns, 947.054 timesteps/s, 3.788 Matom-step/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56107 | 0.56107 | 0.56107 | 0.0 | 53.14 Neigh | 0.2742 | 0.2742 | 0.2742 | 0.0 | 25.97 Comm | 0.017566 | 0.017566 | 0.017566 | 0.0 | 1.66 Output | 4.5736e-05 | 4.5736e-05 | 4.5736e-05 | 0.0 | 0.00 Modify | 0.18529 | 0.18529 | 0.18529 | 0.0 | 17.55 Other | | 0.01773 | | | 1.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 750 ave 750 max 750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4342 Ave neighs/atom = 1.0855 Neighbor list builds = 159 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.077002955735, Press = 16.0427504470972 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1960961 ghost atom cutoff = 8.1960961 binsize = 4.098048, bins = 68 68 68 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.815 | 4.815 | 4.815 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 191.12774 191.12774 19.524902 19.524902 331.97733 331.97733 20905131 20905131 5.8860395 5.8860395 6000 181.08101 181.08101 10.500063 10.500063 330.00042 330.00042 97634720 97634720 1.5266803 1.5266803 Loop time of 1.31234 on 1 procs for 1000 steps with 4000 atoms Performance: 65.837 ns/day, 0.365 hours/ns, 761.998 timesteps/s, 3.048 Matom-step/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49993 | 0.49993 | 0.49993 | 0.0 | 38.09 Neigh | 0.57702 | 0.57702 | 0.57702 | 0.0 | 43.97 Comm | 0.022396 | 0.022396 | 0.022396 | 0.0 | 1.71 Output | 4.4293e-05 | 4.4293e-05 | 4.4293e-05 | 0.0 | 0.00 Modify | 0.19131 | 0.19131 | 0.19131 | 0.0 | 14.58 Other | | 0.02164 | | | 1.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 444 ave 444 max 444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2396 ave 2396 max 2396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2396 Ave neighs/atom = 0.599 Neighbor list builds = 272 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.947191011927, Press = 13.5519932862407 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1960961 ghost atom cutoff = 8.1960961 binsize = 4.098048, bins = 113 113 113 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 9.596 | 9.596 | 9.596 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 181.08101 181.08101 10.500063 10.500063 330.00042 330.00042 97634720 97634720 1.5266803 1.5266803 7000 174.25932 174.25932 4.2032021 4.2032021 328.9851 328.9851 4.7888084e+08 4.7888084e+08 0.35465796 0.35465796 Loop time of 2.44172 on 1 procs for 1000 steps with 4000 atoms Performance: 35.385 ns/day, 0.678 hours/ns, 409.548 timesteps/s, 1.638 Matom-step/s 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3755 | 0.3755 | 0.3755 | 0.0 | 15.38 Neigh | 1.8415 | 1.8415 | 1.8415 | 0.0 | 75.42 Comm | 0.037471 | 0.037471 | 0.037471 | 0.0 | 1.53 Output | 9.1562e-05 | 9.1562e-05 | 9.1562e-05 | 0.0 | 0.00 Modify | 0.16465 | 0.16465 | 0.16465 | 0.0 | 6.74 Other | | 0.02248 | | | 0.92 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 261 ave 261 max 261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1108 ave 1108 max 1108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1108 Ave neighs/atom = 0.277 Neighbor list builds = 436 Dangerous builds = 0 if "${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 478880843.009974 A^3 has become larger than 293580253.221624 A^3. Aborting calculation. Total wall time: 0:00:11