# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.5751821175217633*${_u_distance} variable latticeconst_converted equal 2.5751821175217633*1 lattice fcc ${latticeconst_converted} lattice fcc 2.57518211752176 Lattice spacing in x,y,z = 2.5751821 2.5751821 2.5751821 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (25.751821 25.751821 25.751821) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (25.751821 25.751821 25.751821) create_atoms CPU = 0.001 seconds variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 kim interactions Ni #=== BEGIN kim interactions ================================== pair_style kim SNAP_ZuoChenLi_2019quadratic_Ni__MO_263593395744_000 pair_coeff * * Ni #=== END kim interactions ==================================== mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 17077.4822901977 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 17077.4822901977/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 17077.4822901977/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 17077.4822901977/(1*1*${_u_distance}) variable V0_metal equal 17077.4822901977/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 17077.4822901977*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 17077.4822901977 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.01 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.01 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.01 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.01 iso 0 0 0.1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "273.15 - 1.0" variable T_up equal "273.15 + 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_263593395744_000#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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 9 9 9 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) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -825710.99 -825710.99 -825852.19 -825852.19 273.15 273.15 17077.482 17077.482 8821.8732 8821.8732 1000 229.85285 229.85285 90.797243 90.797243 269.0125 269.0125 6469970.6 6469970.6 22.95648 22.95648 Loop time of 197.427 on 1 procs for 1000 steps with 4000 atoms Performance: 0.438 ns/day, 54.841 hours/ns, 5.065 timesteps/s, 20.261 katom-step/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197.27 | 197.27 | 197.27 | 0.0 | 99.92 Neigh | 0.023766 | 0.023766 | 0.023766 | 0.0 | 0.01 Comm | 0.0044643 | 0.0044643 | 0.0044643 | 0.0 | 0.00 Output | 9.3486e-05 | 9.3486e-05 | 9.3486e-05 | 0.0 | 0.00 Modify | 0.11791 | 0.11791 | 0.11791 | 0.0 | 0.06 Other | | 0.009048 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 644 ave 644 max 644 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36 Ave neighs/atom = 0.009 Neighbor list builds = 19 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 = ${P}" flag: Temp = 272.648343112886, Press = 23.433103134624 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 65 65 65 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.812 | 4.812 | 4.812 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 229.85285 229.85285 90.797243 90.797243 269.0125 269.0125 6469970.6 6469970.6 22.95648 22.95648 2000 231.10721 231.10721 90.927224 90.927224 271.18769 271.18769 7586600 7586600 20.687346 20.687346 Loop time of 196.296 on 1 procs for 1000 steps with 4000 atoms Performance: 0.440 ns/day, 54.527 hours/ns, 5.094 timesteps/s, 20.377 katom-step/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.13 | 196.13 | 196.13 | 0.0 | 99.92 Neigh | 0.026252 | 0.026252 | 0.026252 | 0.0 | 0.01 Comm | 0.004906 | 0.004906 | 0.004906 | 0.0 | 0.00 Output | 6.4091e-05 | 6.4091e-05 | 6.4091e-05 | 0.0 | 0.00 Modify | 0.12142 | 0.12142 | 0.12142 | 0.0 | 0.06 Other | | 0.00902 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 782 ave 782 max 782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 912 ave 912 max 912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 912 Ave neighs/atom = 0.228 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.966029164268, Press = 22.9228202074568 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 68 68 68 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.989 | 4.989 | 4.989 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 231.10721 231.10721 90.927224 90.927224 271.18769 271.18769 7586600 7586600 20.687346 20.687346 3000 230.70178 230.70178 91.116816 91.116816 270.03657 270.03657 8887504.2 8887504.2 18.11477 18.11477 Loop time of 196.392 on 1 procs for 1000 steps with 4000 atoms Performance: 0.440 ns/day, 54.553 hours/ns, 5.092 timesteps/s, 20.367 katom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.23 | 196.23 | 196.23 | 0.0 | 99.92 Neigh | 0.029008 | 0.029008 | 0.029008 | 0.0 | 0.01 Comm | 0.0048049 | 0.0048049 | 0.0048049 | 0.0 | 0.00 Output | 7.8377e-05 | 7.8377e-05 | 7.8377e-05 | 0.0 | 0.00 Modify | 0.12145 | 0.12145 | 0.12145 | 0.0 | 0.06 Other | | 0.009073 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 688 ave 688 max 688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 998 ave 998 max 998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 998 Ave neighs/atom = 0.2495 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.980661007587, Press = 21.2434029206803 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 72 72 72 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.245 | 5.245 | 5.245 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 230.70178 230.70178 91.116816 91.116816 270.03657 270.03657 8887504.2 8887504.2 18.11477 18.11477 4000 230.7885 230.7885 90.989242 90.989242 270.45115 270.45115 10393837 10393837 15.070924 15.070924 Loop time of 196.403 on 1 procs for 1000 steps with 4000 atoms Performance: 0.440 ns/day, 54.556 hours/ns, 5.092 timesteps/s, 20.366 katom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.24 | 196.24 | 196.24 | 0.0 | 99.92 Neigh | 0.031647 | 0.031647 | 0.031647 | 0.0 | 0.02 Comm | 0.0045882 | 0.0045882 | 0.0045882 | 0.0 | 0.00 Output | 5.7448e-05 | 5.7448e-05 | 5.7448e-05 | 0.0 | 0.00 Modify | 0.12131 | 0.12131 | 0.12131 | 0.0 | 0.06 Other | | 0.009112 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 653 ave 653 max 653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 866 ave 866 max 866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 866 Ave neighs/atom = 0.2165 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.058272252888, Press = 19.6778986248781 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 76 76 76 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.531 | 5.531 | 5.531 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 230.7885 230.7885 90.989242 90.989242 270.45115 270.45115 10393837 10393837 15.070924 15.070924 5000 234.82816 234.82816 90.924343 90.924343 278.3917 278.3917 12144078 12144078 12.990272 12.990272 Loop time of 196.396 on 1 procs for 1000 steps with 4000 atoms Performance: 0.440 ns/day, 54.554 hours/ns, 5.092 timesteps/s, 20.367 katom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.23 | 196.23 | 196.23 | 0.0 | 99.91 Neigh | 0.032933 | 0.032933 | 0.032933 | 0.0 | 0.02 Comm | 0.0044954 | 0.0044954 | 0.0044954 | 0.0 | 0.00 Output | 6.3039e-05 | 6.3039e-05 | 6.3039e-05 | 0.0 | 0.00 Modify | 0.12138 | 0.12138 | 0.12138 | 0.0 | 0.06 Other | | 0.009091 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 636 ave 636 max 636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 826 ave 826 max 826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 826 Ave neighs/atom = 0.2065 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.032264076682, Press = 18.2781662700491 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 80 80 80 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.846 | 5.846 | 5.846 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 234.82816 234.82816 90.924343 90.924343 278.3917 278.3917 12144078 12144078 12.990272 12.990272 6000 229.48444 229.48444 90.905468 90.905468 268.09043 268.09043 14175485 14175485 10.73401 10.73401 Loop time of 196.386 on 1 procs for 1000 steps with 4000 atoms Performance: 0.440 ns/day, 54.552 hours/ns, 5.092 timesteps/s, 20.368 katom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.21 | 196.21 | 196.21 | 0.0 | 99.91 Neigh | 0.03596 | 0.03596 | 0.03596 | 0.0 | 0.02 Comm | 0.004362 | 0.004362 | 0.004362 | 0.0 | 0.00 Output | 6.918e-05 | 6.918e-05 | 6.918e-05 | 0.0 | 0.00 Modify | 0.12139 | 0.12139 | 0.12139 | 0.0 | 0.06 Other | | 0.009123 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 602 ave 602 max 602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 658 ave 658 max 658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 658 Ave neighs/atom = 0.1645 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.123073940114, Press = 17.0199037948333 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 84 84 84 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.192 | 6.192 | 6.192 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 229.48444 229.48444 90.905468 90.905468 268.09043 268.09043 14175485 14175485 10.73401 10.73401 7000 232.88648 232.88648 90.942925 90.942925 274.59943 274.59943 16538126 16538126 9.5731733 9.5731733 Loop time of 196.353 on 1 procs for 1000 steps with 4000 atoms Performance: 0.440 ns/day, 54.543 hours/ns, 5.093 timesteps/s, 20.371 katom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.18 | 196.18 | 196.18 | 0.0 | 99.91 Neigh | 0.039218 | 0.039218 | 0.039218 | 0.0 | 0.02 Comm | 0.0042959 | 0.0042959 | 0.0042959 | 0.0 | 0.00 Output | 7.451e-05 | 7.451e-05 | 7.451e-05 | 0.0 | 0.00 Modify | 0.12137 | 0.12137 | 0.12137 | 0.0 | 0.06 Other | | 0.00914 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 570 ave 570 max 570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572 ave 572 max 572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572 Ave neighs/atom = 0.143 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.142822502949, Press = 15.8907067927873 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 88 88 88 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.571 | 6.571 | 6.571 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 232.88648 232.88648 90.942925 90.942925 274.59943 274.59943 16538126 16538126 9.5731733 9.5731733 8000 233.96607 233.96607 90.877146 90.877146 276.81523 276.81523 19291999 19291999 8.1142347 8.1142347 Loop time of 196.369 on 1 procs for 1000 steps with 4000 atoms Performance: 0.440 ns/day, 54.547 hours/ns, 5.092 timesteps/s, 20.370 katom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.19 | 196.19 | 196.19 | 0.0 | 99.91 Neigh | 0.043243 | 0.043243 | 0.043243 | 0.0 | 0.02 Comm | 0.0042899 | 0.0042899 | 0.0042899 | 0.0 | 0.00 Output | 6.4641e-05 | 6.4641e-05 | 6.4641e-05 | 0.0 | 0.00 Modify | 0.12146 | 0.12146 | 0.12146 | 0.0 | 0.06 Other | | 0.009187 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 568 ave 568 max 568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 474 ave 474 max 474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474 Ave neighs/atom = 0.1185 Neighbor list builds = 26 Dangerous builds = 0 if "${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 19291999.1756658 A^3 has become larger than 17077482.2901977 A^3. Aborting calculation. Total wall time: 0:26:14