# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 6.6462337777018545*${_u_distance} variable latticeconst_converted equal 6.6462337777018545*1 lattice fcc ${latticeconst_converted} lattice fcc 6.64623377770185 Lattice spacing in x,y,z = 6.6462338 6.6462338 6.6462338 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (66.462338 66.462338 66.462338) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (66.462338 66.462338 66.462338) create_atoms CPU = 0.001 seconds variable mass_converted equal 131.293*${_u_mass} variable mass_converted equal 131.293*1 kim interactions Xe #=== BEGIN kim interactions ================================== pair_style kim EAM_Dynamo_SmirnovaKuskinStarikov_2013_UMoXe__MO_679329885632_005 pair_coeff * * Xe #=== END kim interactions ==================================== mass 1 ${mass_converted} mass 1 131.293 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 293580.252629225 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 293580.252629225/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 293580.252629225/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 293580.252629225/(1*1*${_u_distance}) variable V0_metal equal 293580.252629225/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 293580.252629225*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 293580.252629225 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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_679329885632_005#item-citation CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1960961 ghost atom cutoff = 8.1960961 binsize = 4.098048, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.776 | 3.776 | 3.776 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 275.29722 275.29722 123.76467 123.76467 293.15 293.15 293580.25 293580.25 5962.731 5962.731 1000 350.61187 350.61187 197.94065 197.94065 295.35283 295.35283 550327.72 550327.72 11.23197 11.23197 Loop time of 2.1555 on 1 procs for 1000 steps with 4000 atoms Performance: 40.083 ns/day, 0.599 hours/ns, 463.929 timesteps/s, 1.856 Matom-step/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8636 | 1.8636 | 1.8636 | 0.0 | 86.46 Neigh | 0.1325 | 0.1325 | 0.1325 | 0.0 | 6.15 Comm | 0.016845 | 0.016845 | 0.016845 | 0.0 | 0.78 Output | 8.2104e-05 | 8.2104e-05 | 8.2104e-05 | 0.0 | 0.00 Modify | 0.13099 | 0.13099 | 0.13099 | 0.0 | 6.08 Other | | 0.01148 | | | 0.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2891 ave 2891 max 2891 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: 62102 ave 62102 max 62102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62102 Ave neighs/atom = 15.5255 Neighbor list builds = 27 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 = ${P}" flag: Temp = 292.96059127804, Press = 9.47164763850304 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1960961 ghost atom cutoff = 8.1960961 binsize = 4.098048, bins = 20 20 20 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.406 | 3.406 | 3.406 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 350.61187 350.61187 197.94065 197.94065 295.35283 295.35283 550327.72 550327.72 11.23197 11.23197 2000 303.77978 303.77978 149.51827 149.51827 298.42934 298.42934 736233.19 736233.19 12.684118 12.684118 Loop time of 1.85394 on 1 procs for 1000 steps with 4000 atoms Performance: 46.603 ns/day, 0.515 hours/ns, 539.392 timesteps/s, 2.158 Matom-step/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6104 | 1.6104 | 1.6104 | 0.0 | 86.86 Neigh | 0.082607 | 0.082607 | 0.082607 | 0.0 | 4.46 Comm | 0.013794 | 0.013794 | 0.013794 | 0.0 | 0.74 Output | 7.6524e-05 | 7.6524e-05 | 7.6524e-05 | 0.0 | 0.00 Modify | 0.13581 | 0.13581 | 0.13581 | 0.0 | 7.33 Other | | 0.01124 | | | 0.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2586 ave 2586 max 2586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 47006 ave 47006 max 47006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47006 Ave neighs/atom = 11.7515 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.010073832926, Press = 6.20541314200197 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1960961 ghost atom cutoff = 8.1960961 binsize = 4.098048, bins = 23 23 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.428 | 3.428 | 3.428 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 303.77978 303.77978 149.51827 149.51827 298.42934 298.42934 736233.19 736233.19 12.684118 12.684118 3000 254.66178 254.66178 103.57905 103.57905 292.27979 292.27979 1113652.4 1113652.4 11.15774 11.15774 Loop time of 1.51702 on 1 procs for 1000 steps with 4000 atoms Performance: 56.954 ns/day, 0.421 hours/ns, 659.187 timesteps/s, 2.637 Matom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2664 | 1.2664 | 1.2664 | 0.0 | 83.48 Neigh | 0.094625 | 0.094625 | 0.094625 | 0.0 | 6.24 Comm | 0.012878 | 0.012878 | 0.012878 | 0.0 | 0.85 Output | 7.2025e-05 | 7.2025e-05 | 7.2025e-05 | 0.0 | 0.00 Modify | 0.13226 | 0.13226 | 0.13226 | 0.0 | 8.72 Other | | 0.01075 | | | 0.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2179 ave 2179 max 2179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 32200 ave 32200 max 32200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32200 Ave neighs/atom = 8.05 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.114288620479, Press = 7.71143280043884 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1960961 ghost atom cutoff = 8.1960961 binsize = 4.098048, bins = 26 26 26 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.455 | 3.455 | 3.455 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 254.66178 254.66178 103.57905 103.57905 292.27979 292.27979 1113652.4 1113652.4 11.15774 11.15774 4000 221.79151 221.79151 69.096488 69.096488 295.39888 295.39888 1995661 1995661 11.809031 11.809031 Loop time of 1.25575 on 1 procs for 1000 steps with 4000 atoms Performance: 68.803 ns/day, 0.349 hours/ns, 796.334 timesteps/s, 3.185 Matom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99297 | 0.99297 | 0.99297 | 0.0 | 79.07 Neigh | 0.10773 | 0.10773 | 0.10773 | 0.0 | 8.58 Comm | 0.012072 | 0.012072 | 0.012072 | 0.0 | 0.96 Output | 5.1126e-05 | 5.1126e-05 | 5.1126e-05 | 0.0 | 0.00 Modify | 0.13213 | 0.13213 | 0.13213 | 0.0 | 10.52 Other | | 0.0108 | | | 0.86 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1758 ave 1758 max 1758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19756 ave 19756 max 19756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19756 Ave neighs/atom = 4.939 Neighbor list builds = 38 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.980513714733, Press = 8.67267735330032 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1960961 ghost atom cutoff = 8.1960961 binsize = 4.098048, bins = 31 31 31 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.516 | 3.516 | 3.516 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 221.79151 221.79151 69.096488 69.096488 295.39888 295.39888 1995661 1995661 11.809031 11.809031 5000 191.99109 191.99109 40.038255 40.038255 293.96306 293.96306 4954549.4 4954549.4 10.630778 10.630778 Loop time of 1.08141 on 1 procs for 1000 steps with 4000 atoms Performance: 79.896 ns/day, 0.300 hours/ns, 924.719 timesteps/s, 3.699 Matom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77464 | 0.77464 | 0.77464 | 0.0 | 71.63 Neigh | 0.15149 | 0.15149 | 0.15149 | 0.0 | 14.01 Comm | 0.01177 | 0.01177 | 0.01177 | 0.0 | 1.09 Output | 7.1745e-05 | 7.1745e-05 | 7.1745e-05 | 0.0 | 0.01 Modify | 0.13216 | 0.13216 | 0.13216 | 0.0 | 12.22 Other | | 0.01128 | | | 1.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1259 ave 1259 max 1259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10348 ave 10348 max 10348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10348 Ave neighs/atom = 2.587 Neighbor list builds = 73 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.023863577593, Press = 9.34809955661913 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1960961 ghost atom cutoff = 8.1960961 binsize = 4.098048, bins = 42 42 42 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.731 | 3.731 | 3.731 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 191.99109 191.99109 40.038255 40.038255 293.96306 293.96306 4954549.4 4954549.4 10.630778 10.630778 6000 177.91688 177.91688 23.202564 23.202564 299.30534 299.30534 17814773 17814773 5.2263759 5.2263759 Loop time of 0.993123 on 1 procs for 1000 steps with 4000 atoms Performance: 86.998 ns/day, 0.276 hours/ns, 1006.924 timesteps/s, 4.028 Matom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60693 | 0.60693 | 0.60693 | 0.0 | 61.11 Neigh | 0.22912 | 0.22912 | 0.22912 | 0.0 | 23.07 Comm | 0.012224 | 0.012224 | 0.012224 | 0.0 | 1.23 Output | 5.2659e-05 | 5.2659e-05 | 5.2659e-05 | 0.0 | 0.01 Modify | 0.1323 | 0.1323 | 0.1323 | 0.0 | 13.32 Other | | 0.01249 | | | 1.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 766 ave 766 max 766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5048 ave 5048 max 5048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5048 Ave neighs/atom = 1.262 Neighbor list builds = 141 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.015027900542, Press = 9.09186963771882 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1960961 ghost atom cutoff = 8.1960961 binsize = 4.098048, bins = 64 64 64 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 177.91688 177.91688 23.202564 23.202564 299.30534 299.30534 17814773 17814773 5.2263759 5.2263759 7000 164.27738 164.27738 14.220135 14.220135 290.29592 290.29592 77242228 77242228 1.5406357 1.5406357 Loop time of 1.11604 on 1 procs for 1000 steps with 4000 atoms Performance: 77.417 ns/day, 0.310 hours/ns, 896.024 timesteps/s, 3.584 Matom-step/s 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51521 | 0.51521 | 0.51521 | 0.0 | 46.16 Neigh | 0.43812 | 0.43812 | 0.43812 | 0.0 | 39.26 Comm | 0.013923 | 0.013923 | 0.013923 | 0.0 | 1.25 Output | 0.00014679 | 0.00014679 | 0.00014679 | 0.0 | 0.01 Modify | 0.13387 | 0.13387 | 0.13387 | 0.0 | 12.00 Other | | 0.01478 | | | 1.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 458 ave 458 max 458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2910 ave 2910 max 2910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2910 Ave neighs/atom = 0.7275 Neighbor list builds = 244 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.017455679404, Press = 8.10160578173235 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1960961 ghost atom cutoff = 8.1960961 binsize = 4.098048, bins = 104 104 104 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.269 | 8.269 | 8.269 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 164.27738 164.27738 14.220135 14.220135 290.29592 290.29592 77242228 77242228 1.5406357 1.5406357 8000 156.84507 156.84507 6.4649145 6.4649145 290.9206 290.9206 3.659843e+08 3.659843e+08 0.37885091 0.37885091 Loop time of 2.58381 on 1 procs for 1000 steps with 4000 atoms Performance: 33.439 ns/day, 0.718 hours/ns, 387.025 timesteps/s, 1.548 Matom-step/s 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49217 | 0.49217 | 0.49217 | 0.0 | 19.05 Neigh | 1.8824 | 1.8824 | 1.8824 | 0.0 | 72.85 Comm | 0.021268 | 0.021268 | 0.021268 | 0.0 | 0.82 Output | 5.309e-05 | 5.309e-05 | 5.309e-05 | 0.0 | 0.00 Modify | 0.16343 | 0.16343 | 0.16343 | 0.0 | 6.33 Other | | 0.0245 | | | 0.95 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 243 ave 243 max 243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1614 ave 1614 max 1614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1614 Ave neighs/atom = 0.4035 Neighbor list builds = 405 Dangerous builds = 0 if "${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 365984301.211825 A^3 has become larger than 293580252.629225 A^3. Aborting calculation. Total wall time: 0:00:12