# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.432005196809769*${_u_distance} variable latticeconst_converted equal 5.432005196809769*1 lattice diamond ${latticeconst_converted} lattice diamond 5.43200519680977 Lattice spacing in x,y,z = 5.4320052 5.4320052 5.4320052 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (54.320052 54.320052 54.320052) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (54.320052 54.320052 54.320052) create_atoms CPU = 0.001 seconds variable mass_converted equal 28.0855*${_u_mass} variable mass_converted equal 28.0855*1 kim interactions Si #=== BEGIN kim interactions ================================== pair_style kim Tersoff_LAMMPS_Tersoff_1990_SiC__MO_444207127575_000 pair_coeff * * Si #=== END kim interactions ==================================== mass 1 ${mass_converted} mass 1 28.0855 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 160280.441589376 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 160280.441589376/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 160280.441589376/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 160280.441589376/(1*1*${_u_distance}) variable V0_metal equal 160280.441589376/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 160280.441589376*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 160280.441589376 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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_444207127575_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 = 4.5 ghost atom cutoff = 4.5 binsize = 2.25, bins = 25 25 25 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.882 | 3.882 | 3.882 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36692.299 -36692.299 -37036.76 -37036.76 333.15 333.15 160280.44 160280.44 2295.5114 2295.5114 1000 -32008.232 -32008.232 -32354.061 -32354.061 334.47242 334.47242 178911.77 178911.77 -81.024923 -81.024923 Loop time of 19.9812 on 1 procs for 1000 steps with 8000 atoms Performance: 4.324 ns/day, 5.550 hours/ns, 50.047 timesteps/s, 400.377 katom-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 | 19.43 | 19.43 | 19.43 | 0.0 | 97.24 Neigh | 0.24575 | 0.24575 | 0.24575 | 0.0 | 1.23 Comm | 0.025642 | 0.025642 | 0.025642 | 0.0 | 0.13 Output | 0.00015448 | 0.00015448 | 0.00015448 | 0.0 | 0.00 Modify | 0.25587 | 0.25587 | 0.25587 | 0.0 | 1.28 Other | | 0.02406 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4785 ave 4785 max 4785 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: 145454 ave 145454 max 145454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 145454 Ave neighs/atom = 18.18175 Neighbor list builds = 15 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 = ${P}" flag: Temp = 333.445403575576, Press = 9.40749992370101 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.5 ghost atom cutoff = 4.5 binsize = 2.25, bins = 26 26 26 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.272 | 4.272 | 4.272 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -32008.232 -32008.232 -32354.061 -32354.061 334.47242 334.47242 178911.77 178911.77 -81.024923 -81.024923 2000 -30175.244 -30175.244 -30521.868 -30521.868 335.24207 335.24207 197937.56 197937.56 -135.14124 -135.14124 Loop time of 16.9656 on 1 procs for 1000 steps with 8000 atoms Performance: 5.093 ns/day, 4.713 hours/ns, 58.943 timesteps/s, 471.542 katom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.379 | 16.379 | 16.379 | 0.0 | 96.54 Neigh | 0.26555 | 0.26555 | 0.26555 | 0.0 | 1.57 Comm | 0.02628 | 0.02628 | 0.02628 | 0.0 | 0.15 Output | 9.4428e-05 | 9.4428e-05 | 9.4428e-05 | 0.0 | 0.00 Modify | 0.26749 | 0.26749 | 0.26749 | 0.0 | 1.58 Other | | 0.02734 | | | 0.16 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 125310 ave 125310 max 125310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125310 Ave neighs/atom = 15.66375 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 334.188438470962, Press = 1.71894443192815 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.5 ghost atom cutoff = 4.5 binsize = 2.25, bins = 26 26 26 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.888 | 3.888 | 3.888 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -30175.244 -30175.244 -30521.868 -30521.868 335.24207 335.24207 197937.56 197937.56 -135.14124 -135.14124 3000 -29194.942 -29194.942 -29537.378 -29537.378 331.19074 331.19074 217357.64 217357.64 -176.53657 -176.53657 Loop time of 14.4276 on 1 procs for 1000 steps with 8000 atoms Performance: 5.989 ns/day, 4.008 hours/ns, 69.312 timesteps/s, 554.493 katom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.884 | 13.884 | 13.884 | 0.0 | 96.23 Neigh | 0.25745 | 0.25745 | 0.25745 | 0.0 | 1.78 Comm | 0.021552 | 0.021552 | 0.021552 | 0.0 | 0.15 Output | 0.00012977 | 0.00012977 | 0.00012977 | 0.0 | 0.00 Modify | 0.24487 | 0.24487 | 0.24487 | 0.0 | 1.70 Other | | 0.0197 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4170 ave 4170 max 4170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 111234 ave 111234 max 111234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111234 Ave neighs/atom = 13.90425 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 334.411204240329, Press = 0.678425495472556 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.5 ghost atom cutoff = 4.5 binsize = 2.25, bins = 27 27 27 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.898 | 3.898 | 3.898 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -29194.942 -29194.942 -29537.378 -29537.378 331.19074 331.19074 217357.64 217357.64 -176.53657 -176.53657 4000 -28586.251 -28586.251 -28925.627 -28925.627 328.23227 328.23227 235443.51 235443.51 -300.02265 -300.02265 Loop time of 13.3253 on 1 procs for 1000 steps with 8000 atoms Performance: 6.484 ns/day, 3.701 hours/ns, 75.045 timesteps/s, 600.360 katom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.794 | 12.794 | 12.794 | 0.0 | 96.01 Neigh | 0.25294 | 0.25294 | 0.25294 | 0.0 | 1.90 Comm | 0.020215 | 0.020215 | 0.020215 | 0.0 | 0.15 Output | 4.9793e-05 | 4.9793e-05 | 4.9793e-05 | 0.0 | 0.00 Modify | 0.23979 | 0.23979 | 0.23979 | 0.0 | 1.80 Other | | 0.01816 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4021 ave 4021 max 4021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 101122 ave 101122 max 101122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101122 Ave neighs/atom = 12.64025 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 334.346349227129, Press = -0.166033511278924 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.5 ghost atom cutoff = 4.5 binsize = 2.25, bins = 28 28 28 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.909 | 3.909 | 3.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -28586.251 -28586.251 -28925.627 -28925.627 328.23227 328.23227 235443.51 235443.51 -300.02265 -300.02265 5000 -28228.17 -28228.17 -28573.334 -28573.334 333.82947 333.82947 250912.47 250912.47 -457.19938 -457.19938 Loop time of 12.6011 on 1 procs for 1000 steps with 8000 atoms Performance: 6.857 ns/day, 3.500 hours/ns, 79.358 timesteps/s, 634.864 katom-step/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.091 | 12.091 | 12.091 | 0.0 | 95.95 Neigh | 0.23023 | 0.23023 | 0.23023 | 0.0 | 1.83 Comm | 0.019956 | 0.019956 | 0.019956 | 0.0 | 0.16 Output | 6.8088e-05 | 6.8088e-05 | 6.8088e-05 | 0.0 | 0.00 Modify | 0.2408 | 0.2408 | 0.2408 | 0.0 | 1.91 Other | | 0.01886 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3946 ave 3946 max 3946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 94036 ave 94036 max 94036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 94036 Ave neighs/atom = 11.7545 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 334.330515232047, Press = -0.20249862213925 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.5 ghost atom cutoff = 4.5 binsize = 2.25, bins = 29 29 29 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.921 | 3.921 | 3.921 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -28228.17 -28228.17 -28573.334 -28573.334 333.82947 333.82947 250912.47 250912.47 -457.19938 -457.19938 6000 -27883.095 -27883.095 -28229.03 -28229.03 334.57489 334.57489 265702.63 265702.63 329.03281 329.03281 Loop time of 12.0423 on 1 procs for 1000 steps with 8000 atoms Performance: 7.175 ns/day, 3.345 hours/ns, 83.040 timesteps/s, 664.323 katom-step/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.553 | 11.553 | 11.553 | 0.0 | 95.93 Neigh | 0.21267 | 0.21267 | 0.21267 | 0.0 | 1.77 Comm | 0.019395 | 0.019395 | 0.019395 | 0.0 | 0.16 Output | 0.00010012 | 0.00010012 | 0.00010012 | 0.0 | 0.00 Modify | 0.23932 | 0.23932 | 0.23932 | 0.0 | 1.99 Other | | 0.01816 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3884 ave 3884 max 3884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 87860 ave 87860 max 87860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87860 Ave neighs/atom = 10.9825 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 334.295843021365, Press = -0.0765981776260722 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.5 ghost atom cutoff = 4.5 binsize = 2.25, bins = 29 29 29 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.92 | 3.92 | 3.92 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -27883.095 -27883.095 -28229.03 -28229.03 334.57489 334.57489 265702.63 265702.63 329.03281 329.03281 7000 -27677.787 -27677.787 -28017.247 -28017.247 328.31282 328.31282 276659.34 276659.34 274.42955 274.42955 Loop time of 11.6613 on 1 procs for 1000 steps with 8000 atoms Performance: 7.409 ns/day, 3.239 hours/ns, 85.754 timesteps/s, 686.031 katom-step/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.187 | 11.187 | 11.187 | 0.0 | 95.93 Neigh | 0.19845 | 0.19845 | 0.19845 | 0.0 | 1.70 Comm | 0.018684 | 0.018684 | 0.018684 | 0.0 | 0.16 Output | 9.2494e-05 | 9.2494e-05 | 9.2494e-05 | 0.0 | 0.00 Modify | 0.23927 | 0.23927 | 0.23927 | 0.0 | 2.05 Other | | 0.0181 | | | 0.16 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3831 ave 3831 max 3831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 84140 ave 84140 max 84140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84140 Ave neighs/atom = 10.5175 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 334.194900882819, Press = 0.0146687474370901 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.5 ghost atom cutoff = 4.5 binsize = 2.25, bins = 29 29 29 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.92 | 3.92 | 3.92 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -27677.787 -27677.787 -28017.247 -28017.247 328.31282 328.31282 276659.34 276659.34 274.42955 274.42955 8000 -27427.34 -27427.34 -27774.497 -27774.497 335.7571 335.7571 286107.04 286107.04 350.69675 350.69675 Loop time of 11.401 on 1 procs for 1000 steps with 8000 atoms Performance: 7.578 ns/day, 3.167 hours/ns, 87.711 timesteps/s, 701.691 katom-step/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.919 | 10.919 | 10.919 | 0.0 | 95.77 Neigh | 0.20614 | 0.20614 | 0.20614 | 0.0 | 1.81 Comm | 0.01881 | 0.01881 | 0.01881 | 0.0 | 0.16 Output | 5.4522e-05 | 5.4522e-05 | 5.4522e-05 | 0.0 | 0.00 Modify | 0.2393 | 0.2393 | 0.2393 | 0.0 | 2.10 Other | | 0.01792 | | | 0.16 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3799 ave 3799 max 3799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 81028 ave 81028 max 81028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81028 Ave neighs/atom = 10.1285 Neighbor list builds = 19 Dangerous builds = 0 if "${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" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 238773.300601933 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0