# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.653579071164131*${_u_distance} variable latticeconst_converted equal 5.653579071164131*1 lattice fcc ${latticeconst_converted} lattice fcc 5.65357907116413 Lattice spacing in x,y,z = 5.6535791 5.6535791 5.6535791 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (56.535791 56.535791 56.535791) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (56.535791 56.535791 56.535791) create_atoms CPU = 0.001 seconds variable mass_converted equal 83.798*${_u_mass} variable mass_converted equal 83.798*1 kim interactions Kr #=== BEGIN kim interactions ================================== pair_style kim LJ_Shifted_Bernardes_1958LowCutoff_Kr__MO_995724792024_004 pair_coeff * * Kr #=== END kim interactions ==================================== mass 1 ${mass_converted} mass 1 83.798 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 180705.100868827 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 180705.100868827/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 180705.100868827/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 180705.100868827/(1*1*${_u_distance}) variable V0_metal equal 180705.100868827/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 180705.100868827*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 180705.100868827 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.01 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.01 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.01 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.01 iso 0 0 0.1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "253.15 - 1.0" variable T_up equal "253.15 + 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_995724792024_004#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 = 11.91 ghost atom cutoff = 11.91 binsize = 5.955, bins = 10 10 10 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -301.13077 -301.13077 -431.98687 -431.98687 253.15 253.15 180705.1 180705.1 773.46851 773.46851 1000 -56.404468 -56.404468 -190.38204 -190.38204 259.18869 259.18869 350438.55 350438.55 23.829856 23.829856 Loop time of 8.68877 on 1 procs for 1000 steps with 4000 atoms Performance: 9.944 ns/day, 2.414 hours/ns, 115.091 timesteps/s, 460.364 katom-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 | 8.1047 | 8.1047 | 8.1047 | 0.0 | 93.28 Neigh | 0.39968 | 0.39968 | 0.39968 | 0.0 | 4.60 Comm | 0.029969 | 0.029969 | 0.029969 | 0.0 | 0.34 Output | 0.00012619 | 0.00012619 | 0.00012619 | 0.0 | 0.00 Modify | 0.13842 | 0.13842 | 0.13842 | 0.0 | 1.59 Other | | 0.01585 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5607 ave 5607 max 5607 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: 319674 ave 319674 max 319674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 319674 Ave neighs/atom = 79.9185 Neighbor list builds = 26 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 = ${P}" flag: Temp = 254.003832689656, Press = 13.6997759200247 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.91 ghost atom cutoff = 11.91 binsize = 5.955, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.704 | 4.704 | 4.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -56.404468 -56.404468 -190.38204 -190.38204 259.18869 259.18869 350438.55 350438.55 23.829856 23.829856 2000 7.1875554 7.1875554 -124.17551 -124.17551 254.13076 254.13076 533049.34 533049.34 13.900216 13.900216 Loop time of 5.66488 on 1 procs for 1000 steps with 4000 atoms Performance: 15.252 ns/day, 1.574 hours/ns, 176.526 timesteps/s, 706.105 katom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.262 | 5.262 | 5.262 | 0.0 | 92.89 Neigh | 0.22638 | 0.22638 | 0.22638 | 0.0 | 4.00 Comm | 0.023745 | 0.023745 | 0.023745 | 0.0 | 0.42 Output | 7.455e-05 | 7.455e-05 | 7.455e-05 | 0.0 | 0.00 Modify | 0.13899 | 0.13899 | 0.13899 | 0.0 | 2.45 Other | | 0.0137 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4719 ave 4719 max 4719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215820 ave 215820 max 215820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215820 Ave neighs/atom = 53.955 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.058911317691, Press = 13.2520168310932 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.91 ghost atom cutoff = 11.91 binsize = 5.955, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.323 | 4.323 | 4.323 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 7.1875554 7.1875554 -124.17551 -124.17551 254.13076 254.13076 533049.34 533049.34 13.900216 13.900216 3000 76.729116 76.729116 -55.409692 -55.409692 255.63148 255.63148 1210715.2 1210715.2 36.213291 36.213291 Loop time of 3.6881 on 1 procs for 1000 steps with 4000 atoms Performance: 23.427 ns/day, 1.024 hours/ns, 271.142 timesteps/s, 1.085 Matom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1694 | 3.1694 | 3.1694 | 0.0 | 85.94 Neigh | 0.35147 | 0.35147 | 0.35147 | 0.0 | 9.53 Comm | 0.020876 | 0.020876 | 0.020876 | 0.0 | 0.57 Output | 5.4182e-05 | 5.4182e-05 | 5.4182e-05 | 0.0 | 0.00 Modify | 0.13435 | 0.13435 | 0.13435 | 0.0 | 3.64 Other | | 0.01193 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3376 ave 3376 max 3376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 96972 ave 96972 max 96972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96972 Ave neighs/atom = 24.243 Neighbor list builds = 44 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.976083045716, Press = 19.1193933243658 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.91 ghost atom cutoff = 11.91 binsize = 5.955, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.571 | 3.571 | 3.571 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 76.729116 76.729116 -55.409692 -55.409692 255.63148 255.63148 1210715.2 1210715.2 36.213291 36.213291 4000 119.34957 119.34957 -14.029313 -14.029313 258.03049 258.03049 5460686.6 5460686.6 21.238001 21.238001 Loop time of 1.93445 on 1 procs for 1000 steps with 4000 atoms Performance: 44.664 ns/day, 0.537 hours/ns, 516.943 timesteps/s, 2.068 Matom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2969 | 1.2969 | 1.2969 | 0.0 | 67.04 Neigh | 0.47557 | 0.47557 | 0.47557 | 0.0 | 24.58 Comm | 0.018472 | 0.018472 | 0.018472 | 0.0 | 0.95 Output | 5.8701e-05 | 5.8701e-05 | 5.8701e-05 | 0.0 | 0.00 Modify | 0.13123 | 0.13123 | 0.13123 | 0.0 | 6.78 Other | | 0.01226 | | | 0.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1803 ave 1803 max 1803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23326 ave 23326 max 23326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23326 Ave neighs/atom = 5.8315 Neighbor list builds = 110 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.000136580994, Press = 23.4291639363727 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.91 ghost atom cutoff = 11.91 binsize = 5.955, bins = 30 30 30 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.676 | 3.676 | 3.676 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 119.34957 119.34957 -14.029313 -14.029313 258.03049 258.03049 5460686.6 5460686.6 21.238001 21.238001 5000 126.12605 126.12605 -4.2735229 -4.2735229 252.26681 252.26681 30090317 30090317 4.4189107 4.4189107 Loop time of 1.09087 on 1 procs for 1000 steps with 4000 atoms Performance: 79.203 ns/day, 0.303 hours/ns, 916.701 timesteps/s, 3.667 Matom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5298 | 0.5298 | 0.5298 | 0.0 | 48.57 Neigh | 0.39964 | 0.39964 | 0.39964 | 0.0 | 36.64 Comm | 0.017222 | 0.017222 | 0.017222 | 0.0 | 1.58 Output | 3.0788e-05 | 3.0788e-05 | 3.0788e-05 | 0.0 | 0.00 Modify | 0.13064 | 0.13064 | 0.13064 | 0.0 | 11.98 Other | | 0.01353 | | | 1.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 940 ave 940 max 940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5666 ave 5666 max 5666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5666 Ave neighs/atom = 1.4165 Neighbor list builds = 205 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.016903530553, Press = 20.339587446466 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.91 ghost atom cutoff = 11.91 binsize = 5.955, bins = 53 53 53 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.25 | 4.25 | 4.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 126.12605 126.12605 -4.2735229 -4.2735229 252.26681 252.26681 30090317 30090317 4.4189107 4.4189107 6000 130.1286 130.1286 -1.2962017 -1.2962017 254.2502 254.2502 1.6075963e+08 1.6075963e+08 0.86324476 0.86324476 Loop time of 0.996214 on 1 procs for 1000 steps with 4000 atoms Performance: 86.728 ns/day, 0.277 hours/ns, 1003.800 timesteps/s, 4.015 Matom-step/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33317 | 0.33317 | 0.33317 | 0.0 | 33.44 Neigh | 0.49702 | 0.49702 | 0.49702 | 0.0 | 49.89 Comm | 0.019039 | 0.019039 | 0.019039 | 0.0 | 1.91 Output | 3.9544e-05 | 3.9544e-05 | 3.9544e-05 | 0.0 | 0.00 Modify | 0.13134 | 0.13134 | 0.13134 | 0.0 | 13.18 Other | | 0.01561 | | | 1.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 501 ave 501 max 501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1576 ave 1576 max 1576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1576 Ave neighs/atom = 0.394 Neighbor list builds = 315 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.019099261475, Press = 16.775680396746 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.91 ghost atom cutoff = 11.91 binsize = 5.955, bins = 92 92 92 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.984 | 6.984 | 6.984 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 130.1286 130.1286 -1.2962017 -1.2962017 254.2502 254.2502 1.6075963e+08 1.6075963e+08 0.86324476 0.86324476 7000 128.7009 128.7009 -0.35323902 -0.35323902 249.66398 249.66398 8.2331264e+08 8.2331264e+08 0.16679175 0.16679175 Loop time of 1.79073 on 1 procs for 1000 steps with 4000 atoms Performance: 48.249 ns/day, 0.497 hours/ns, 558.432 timesteps/s, 2.234 Matom-step/s 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26963 | 0.26963 | 0.26963 | 0.0 | 15.06 Neigh | 1.3372 | 1.3372 | 1.3372 | 0.0 | 74.67 Comm | 0.02816 | 0.02816 | 0.02816 | 0.0 | 1.57 Output | 0.00011786 | 0.00011786 | 0.00011786 | 0.0 | 0.01 Modify | 0.13494 | 0.13494 | 0.13494 | 0.0 | 7.54 Other | | 0.02066 | | | 1.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 299 ave 299 max 299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446 ave 446 max 446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446 Ave neighs/atom = 0.1115 Neighbor list builds = 500 Dangerous builds = 0 if "${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 823312636.740319 A^3 has become larger than 180705100.868827 A^3. Aborting calculation. Total wall time: 0:00:23