# 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 ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.01 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.01 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.01 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.01 iso 0 0 0.1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "293.15 - 1.0" variable T_up equal "293.15 + 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 -825700.65 -825700.65 -825852.19 -825852.19 293.15 293.15 17077.482 17077.482 9468.4815 9468.4815 1000 242.82699 242.82699 91.939929 91.939929 291.90125 291.90125 2916637.1 2916637.1 68.937007 68.937007 Loop time of 197.696 on 1 procs for 1000 steps with 4000 atoms Performance: 0.437 ns/day, 54.916 hours/ns, 5.058 timesteps/s, 20.233 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 | 197.54 | 197.54 | 197.54 | 0.0 | 99.92 Neigh | 0.021289 | 0.021289 | 0.021289 | 0.0 | 0.01 Comm | 0.0050477 | 0.0050477 | 0.0050477 | 0.0 | 0.00 Output | 7.8477e-05 | 7.8477e-05 | 7.8477e-05 | 0.0 | 0.00 Modify | 0.1183 | 0.1183 | 0.1183 | 0.0 | 0.06 Other | | 0.008928 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1026 ave 1026 max 1026 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: 1464 ave 1464 max 1464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1464 Ave neighs/atom = 0.366 Neighbor list builds = 16 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 = ${P}" flag: Temp = 292.836348500181, Press = 69.0580020461373 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 50 50 50 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 242.82699 242.82699 91.939929 91.939929 291.90125 291.90125 2916637.1 2916637.1 68.937007 68.937007 2000 242.65549 242.65549 91.322931 91.322931 292.7631 292.7631 3470489.2 3470489.2 51.659638 51.659638 Loop time of 196.872 on 1 procs for 1000 steps with 4000 atoms Performance: 0.439 ns/day, 54.687 hours/ns, 5.079 timesteps/s, 20.318 katom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.71 | 196.71 | 196.71 | 0.0 | 99.92 Neigh | 0.023698 | 0.023698 | 0.023698 | 0.0 | 0.01 Comm | 0.0059396 | 0.0059396 | 0.0059396 | 0.0 | 0.00 Output | 4.7219e-05 | 4.7219e-05 | 4.7219e-05 | 0.0 | 0.00 Modify | 0.12164 | 0.12164 | 0.12164 | 0.0 | 0.06 Other | | 0.008909 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1011 ave 1011 max 1011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2662 ave 2662 max 2662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2662 Ave neighs/atom = 0.6655 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.362337142468, Press = 59.921808377704 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 53 53 53 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.251 | 4.251 | 4.251 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 242.65549 242.65549 91.322931 91.322931 292.7631 292.7631 3470489.2 3470489.2 51.659638 51.659638 3000 241.40433 241.40433 91.21603 91.21603 290.54945 290.54945 4098864.5 4098864.5 44.100592 44.100592 Loop time of 196.625 on 1 procs for 1000 steps with 4000 atoms Performance: 0.439 ns/day, 54.618 hours/ns, 5.086 timesteps/s, 20.343 katom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.46 | 196.46 | 196.46 | 0.0 | 99.92 Neigh | 0.024884 | 0.024884 | 0.024884 | 0.0 | 0.01 Comm | 0.0055394 | 0.0055394 | 0.0055394 | 0.0 | 0.00 Output | 4.7189e-05 | 4.7189e-05 | 4.7189e-05 | 0.0 | 0.00 Modify | 0.12156 | 0.12156 | 0.12156 | 0.0 | 0.06 Other | | 0.008872 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 909 ave 909 max 909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2414 ave 2414 max 2414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2414 Ave neighs/atom = 0.6035 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.143106866647, Press = 54.0812342080077 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 56 56 56 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.371 | 4.371 | 4.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 241.40433 241.40433 91.21603 91.21603 290.54945 290.54945 4098864.5 4098864.5 44.100592 44.100592 4000 240.21663 240.21663 91.143364 91.143364 288.39235 288.39235 4832190.7 4832190.7 36.356811 36.356811 Loop time of 196.984 on 1 procs for 1000 steps with 4000 atoms Performance: 0.439 ns/day, 54.718 hours/ns, 5.077 timesteps/s, 20.306 katom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.82 | 196.82 | 196.82 | 0.0 | 99.92 Neigh | 0.026199 | 0.026199 | 0.026199 | 0.0 | 0.01 Comm | 0.005431 | 0.005431 | 0.005431 | 0.0 | 0.00 Output | 4.5074e-05 | 4.5074e-05 | 4.5074e-05 | 0.0 | 0.00 Modify | 0.12185 | 0.12185 | 0.12185 | 0.0 | 0.06 Other | | 0.008902 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 867 ave 867 max 867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2046 ave 2046 max 2046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2046 Ave neighs/atom = 0.5115 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.157519691632, Press = 49.519259349308 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 59 59 59 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.505 | 4.505 | 4.505 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 240.21663 240.21663 91.143364 91.143364 288.39235 288.39235 4832190.7 4832190.7 36.356811 36.356811 5000 241.40884 241.40884 91.094036 91.094036 290.79418 290.79418 5680371.8 5680371.8 30.569585 30.569585 Loop time of 196.868 on 1 procs for 1000 steps with 4000 atoms Performance: 0.439 ns/day, 54.686 hours/ns, 5.080 timesteps/s, 20.318 katom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.69 | 196.69 | 196.69 | 0.0 | 99.91 Neigh | 0.027936 | 0.027936 | 0.027936 | 0.0 | 0.01 Comm | 0.0069904 | 0.0069904 | 0.0069904 | 0.0 | 0.00 Output | 6.8258e-05 | 6.8258e-05 | 6.8258e-05 | 0.0 | 0.00 Modify | 0.13076 | 0.13076 | 0.13076 | 0.0 | 0.07 Other | | 0.01221 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 848 ave 848 max 848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1718 ave 1718 max 1718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1718 Ave neighs/atom = 0.4295 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.10470484279, Press = 45.5718763915704 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 62 62 62 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.652 | 4.652 | 4.652 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 241.40884 241.40884 91.094036 91.094036 290.79418 290.79418 5680371.8 5680371.8 30.569585 30.569585 6000 242.85577 242.85577 87.718965 87.718965 300.12267 300.12267 6662765.3 6662765.3 26.501128 26.501128 Loop time of 196.734 on 1 procs for 1000 steps with 4000 atoms Performance: 0.439 ns/day, 54.648 hours/ns, 5.083 timesteps/s, 20.332 katom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.55 | 196.55 | 196.55 | 0.0 | 99.90 Neigh | 0.028048 | 0.028048 | 0.028048 | 0.0 | 0.01 Comm | 0.0080067 | 0.0080067 | 0.0080067 | 0.0 | 0.00 Output | 7.7315e-05 | 7.7315e-05 | 7.7315e-05 | 0.0 | 0.00 Modify | 0.13696 | 0.13696 | 0.13696 | 0.0 | 0.07 Other | | 0.01437 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 818 ave 818 max 818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1502 ave 1502 max 1502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1502 Ave neighs/atom = 0.3755 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.000352039849, Press = 42.1273570113817 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 65 65 65 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.813 | 4.813 | 4.813 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 242.85577 242.85577 87.718965 87.718965 300.12267 300.12267 6662765.3 6662765.3 26.501128 26.501128 7000 241.85032 241.85032 90.972575 90.972575 291.88323 291.88323 7810401.1 7810401.1 21.578407 21.578407 Loop time of 196.696 on 1 procs for 1000 steps with 4000 atoms Performance: 0.439 ns/day, 54.638 hours/ns, 5.084 timesteps/s, 20.336 katom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.52 | 196.52 | 196.52 | 0.0 | 99.91 Neigh | 0.031181 | 0.031181 | 0.031181 | 0.0 | 0.02 Comm | 0.0066778 | 0.0066778 | 0.0066778 | 0.0 | 0.00 Output | 5.3691e-05 | 5.3691e-05 | 5.3691e-05 | 0.0 | 0.00 Modify | 0.13059 | 0.13059 | 0.13059 | 0.0 | 0.07 Other | | 0.01229 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 747 ave 747 max 747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1236 ave 1236 max 1236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1236 Ave neighs/atom = 0.309 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.06705576032, Press = 39.1209250645475 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 69 69 69 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.05 | 5.05 | 5.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 241.85032 241.85032 90.972575 90.972575 291.88323 291.88323 7810401.1 7810401.1 21.578407 21.578407 8000 244.99827 244.99827 90.883944 90.883944 298.14462 298.14462 9130850.8 9130850.8 18.597946 18.597946 Loop time of 196.744 on 1 procs for 1000 steps with 4000 atoms Performance: 0.439 ns/day, 54.651 hours/ns, 5.083 timesteps/s, 20.331 katom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.58 | 196.58 | 196.58 | 0.0 | 99.92 Neigh | 0.02949 | 0.02949 | 0.02949 | 0.0 | 0.01 Comm | 0.0046504 | 0.0046504 | 0.0046504 | 0.0 | 0.00 Output | 4.7118e-05 | 4.7118e-05 | 4.7118e-05 | 0.0 | 0.00 Modify | 0.1217 | 0.1217 | 0.1217 | 0.0 | 0.06 Other | | 0.008856 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 707 ave 707 max 707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1106 ave 1106 max 1106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1106 Ave neighs/atom = 0.2765 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.060862456068, Press = 36.4243990290794 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 73 73 73 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.314 | 5.314 | 5.314 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 244.99827 244.99827 90.883944 90.883944 298.14462 298.14462 9130850.8 9130850.8 18.597946 18.597946 9000 245.00348 245.00348 90.905101 90.905101 298.11376 298.11376 10664760 10664760 15.846157 15.846157 Loop time of 196.725 on 1 procs for 1000 steps with 4000 atoms Performance: 0.439 ns/day, 54.646 hours/ns, 5.083 timesteps/s, 20.333 katom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.56 | 196.56 | 196.56 | 0.0 | 99.91 Neigh | 0.032147 | 0.032147 | 0.032147 | 0.0 | 0.02 Comm | 0.0045549 | 0.0045549 | 0.0045549 | 0.0 | 0.00 Output | 5.1186e-05 | 5.1186e-05 | 5.1186e-05 | 0.0 | 0.00 Modify | 0.12166 | 0.12166 | 0.12166 | 0.0 | 0.06 Other | | 0.008812 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 681 ave 681 max 681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 850 ave 850 max 850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 850 Ave neighs/atom = 0.2125 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.077465478319, Press = 34.0255356526356 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 76 76 76 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.531 | 5.531 | 5.531 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 245.00348 245.00348 90.905101 90.905101 298.11376 298.11376 10664760 10664760 15.846157 15.846157 10000 239.85567 239.85567 90.906165 90.906165 288.15291 288.15291 12450345 12450345 13.198247 13.198247 Loop time of 196.729 on 1 procs for 1000 steps with 4000 atoms Performance: 0.439 ns/day, 54.647 hours/ns, 5.083 timesteps/s, 20.333 katom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.56 | 196.56 | 196.56 | 0.0 | 99.91 Neigh | 0.034888 | 0.034888 | 0.034888 | 0.0 | 0.02 Comm | 0.0044703 | 0.0044703 | 0.0044703 | 0.0 | 0.00 Output | 5.4523e-05 | 5.4523e-05 | 5.4523e-05 | 0.0 | 0.00 Modify | 0.12161 | 0.12161 | 0.12161 | 0.0 | 0.06 Other | | 0.008846 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 646 ave 646 max 646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 752 ave 752 max 752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 752 Ave neighs/atom = 0.188 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.044768592335, Press = 31.8806189425686 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 80 80 80 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.846 | 5.846 | 5.846 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 239.85567 239.85567 90.906165 90.906165 288.15291 288.15291 12450345 12450345 13.198247 13.198247 11000 239.84912 239.84912 90.922001 90.922001 288.10961 288.10961 14527506 14527506 11.197139 11.197139 Loop time of 196.702 on 1 procs for 1000 steps with 4000 atoms Performance: 0.439 ns/day, 54.640 hours/ns, 5.084 timesteps/s, 20.335 katom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.53 | 196.53 | 196.53 | 0.0 | 99.91 Neigh | 0.037876 | 0.037876 | 0.037876 | 0.0 | 0.02 Comm | 0.0044386 | 0.0044386 | 0.0044386 | 0.0 | 0.00 Output | 5.7808e-05 | 5.7808e-05 | 5.7808e-05 | 0.0 | 0.00 Modify | 0.12161 | 0.12161 | 0.12161 | 0.0 | 0.06 Other | | 0.00885 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 624 ave 624 max 624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 630 ave 630 max 630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 630 Ave neighs/atom = 0.1575 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.086293724441, Press = 29.9507696725566 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 85 85 85 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.284 | 6.284 | 6.284 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 239.84912 239.84912 90.922001 90.922001 288.10961 288.10961 14527506 14527506 11.197139 11.197139 12000 239.45027 239.45027 90.841389 90.841389 287.49395 287.49395 16947759 16947759 9.496738 9.496738 Loop time of 196.663 on 1 procs for 1000 steps with 4000 atoms Performance: 0.439 ns/day, 54.629 hours/ns, 5.085 timesteps/s, 20.339 katom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.48 | 196.48 | 196.48 | 0.0 | 99.91 Neigh | 0.044325 | 0.044325 | 0.044325 | 0.0 | 0.02 Comm | 0.0051706 | 0.0051706 | 0.0051706 | 0.0 | 0.00 Output | 6.7727e-05 | 6.7727e-05 | 6.7727e-05 | 0.0 | 0.00 Modify | 0.12617 | 0.12617 | 0.12617 | 0.0 | 0.06 Other | | 0.01073 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 582 ave 582 max 582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546 ave 546 max 546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546 Ave neighs/atom = 0.1365 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.108221263284, Press = 28.2079026366114 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 89 89 89 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.671 | 6.671 | 6.671 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 239.45027 239.45027 90.841389 90.841389 287.49395 287.49395 16947759 16947759 9.496738 9.496738 13000 239.71063 239.71063 90.846553 90.846553 287.98766 287.98766 19753788 19753788 8.2300345 8.2300345 Loop time of 196.689 on 1 procs for 1000 steps with 4000 atoms Performance: 0.439 ns/day, 54.636 hours/ns, 5.084 timesteps/s, 20.337 katom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.5 | 196.5 | 196.5 | 0.0 | 99.90 Neigh | 0.04871 | 0.04871 | 0.04871 | 0.0 | 0.02 Comm | 0.0047083 | 0.0047083 | 0.0047083 | 0.0 | 0.00 Output | 5.8019e-05 | 5.8019e-05 | 5.8019e-05 | 0.0 | 0.00 Modify | 0.12476 | 0.12476 | 0.12476 | 0.0 | 0.06 Other | | 0.01024 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 538 ave 538 max 538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 520 ave 520 max 520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 520 Ave neighs/atom = 0.13 Neighbor list builds = 27 Dangerous builds = 0 if "${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 19753787.5671075 A^3 has become larger than 17077482.2901977 A^3. Aborting calculation. Total wall time: 0:42:41