# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.917371556162834*${_u_distance} variable latticeconst_converted equal 3.917371556162834*1 lattice fcc ${latticeconst_converted} lattice fcc 3.91737155616283 Lattice spacing in x,y,z = 3.9173716 3.9173716 3.9173716 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (39.173716 39.173716 39.173716) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 195.078*${_u_mass} variable mass_converted equal 195.078*1 kim_interactions Pt #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_KimSeolJi_2017_PtTi__MO_280985530673_000 pair_coeff * * Pt #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 195.078 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 60115.2000702143 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 60115.2000702143/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 60115.2000702143/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 60115.2000702143/(1*1*${_u_distance}) variable V0_metal equal 60115.2000702143/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 60115.2000702143*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 60115.2000702143 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 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 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # 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 - 0.2" variable T_up equal "273.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # 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 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -22938.806 -22938.806 -23080 -23080 273.15 273.15 60115.2 60115.2 2508.711 2508.711 1000 -22789.496 -22789.496 -22940.184 -22940.184 291.51711 291.51711 60599.473 60599.473 489.84592 489.84592 Loop time of 71.604 on 1 procs for 1000 steps with 4000 atoms Performance: 1.207 ns/day, 19.890 hours/ns, 13.966 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.256 | 71.256 | 71.256 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037851 | 0.037851 | 0.037851 | 0.0 | 0.05 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.29052 | 0.29052 | 0.29052 | 0.0 | 0.41 Other | | 0.01915 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344000.0 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86.000000 Neighbor list builds = 0 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -22789.496 -22789.496 -22940.184 -22940.184 291.51711 291.51711 60599.473 60599.473 489.84592 489.84592 2000 -22797.661 -22797.661 -22943.729 -22943.729 282.57906 282.57906 60617.878 60617.878 -1031.1649 -1031.1649 Loop time of 73.4274 on 1 procs for 1000 steps with 4000 atoms Performance: 1.177 ns/day, 20.397 hours/ns, 13.619 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.121 | 73.121 | 73.121 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040296 | 0.040296 | 0.040296 | 0.0 | 0.05 Output | 4.87e-05 | 4.87e-05 | 4.87e-05 | 0.0 | 0.00 Modify | 0.24709 | 0.24709 | 0.24709 | 0.0 | 0.34 Other | | 0.01937 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327402.0 ave 327402 max 327402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327402 Ave neighs/atom = 81.850500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -22797.661 -22797.661 -22943.729 -22943.729 282.57906 282.57906 60617.878 60617.878 -1031.1649 -1031.1649 3000 -22798.999 -22798.999 -22943.632 -22943.632 279.80238 279.80238 60631.018 60631.018 -1688.4904 -1688.4904 Loop time of 74.5843 on 1 procs for 1000 steps with 4000 atoms Performance: 1.158 ns/day, 20.718 hours/ns, 13.408 timesteps/s 65.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.279 | 74.279 | 74.279 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059513 | 0.059513 | 0.059513 | 0.0 | 0.08 Output | 4.16e-05 | 4.16e-05 | 4.16e-05 | 0.0 | 0.00 Modify | 0.20722 | 0.20722 | 0.20722 | 0.0 | 0.28 Other | | 0.03843 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327264.0 ave 327264 max 327264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327264 Ave neighs/atom = 81.816000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -22798.999 -22798.999 -22943.632 -22943.632 279.80238 279.80238 60631.018 60631.018 -1688.4904 -1688.4904 4000 -22794.726 -22794.726 -22942.034 -22942.034 284.97901 284.97901 60545.098 60545.098 2878.1295 2878.1295 Loop time of 75.3558 on 1 procs for 1000 steps with 4000 atoms Performance: 1.147 ns/day, 20.932 hours/ns, 13.270 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.038 | 75.038 | 75.038 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060511 | 0.060511 | 0.060511 | 0.0 | 0.08 Output | 5.01e-05 | 5.01e-05 | 5.01e-05 | 0.0 | 0.00 Modify | 0.2388 | 0.2388 | 0.2388 | 0.0 | 0.32 Other | | 0.01875 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327108.0 ave 327108 max 327108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327108 Ave neighs/atom = 81.777000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -22794.726 -22794.726 -22942.034 -22942.034 284.97901 284.97901 60545.098 60545.098 2878.1295 2878.1295 5000 -22799.179 -22799.179 -22938.983 -22938.983 270.461 270.461 60605.748 60605.748 69.247383 69.247383 Loop time of 97.3669 on 1 procs for 1000 steps with 4000 atoms Performance: 0.887 ns/day, 27.046 hours/ns, 10.270 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.85 | 96.85 | 96.85 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077725 | 0.077725 | 0.077725 | 0.0 | 0.08 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.38047 | 0.38047 | 0.38047 | 0.0 | 0.39 Other | | 0.05882 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327856.0 ave 327856 max 327856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327856 Ave neighs/atom = 81.964000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 275.94552191164, Press = 131.896733650244 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -22799.179 -22799.179 -22938.983 -22938.983 270.461 270.461 60605.748 60605.748 69.247383 69.247383 6000 -22798.385 -22798.385 -22940.749 -22940.749 275.41297 275.41297 60617.017 60617.017 -588.31581 -588.31581 Loop time of 97.3528 on 1 procs for 1000 steps with 4000 atoms Performance: 0.887 ns/day, 27.042 hours/ns, 10.272 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.975 | 96.975 | 96.975 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057259 | 0.057259 | 0.057259 | 0.0 | 0.06 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.26217 | 0.26217 | 0.26217 | 0.0 | 0.27 Other | | 0.05871 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327334.0 ave 327334 max 327334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327334 Ave neighs/atom = 81.833500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.532538253329, Press = 11.9032904107201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -22798.385 -22798.385 -22940.749 -22940.749 275.41297 275.41297 60617.017 60617.017 -588.31581 -588.31581 7000 -22796.9 -22796.9 -22936.969 -22936.969 270.97172 270.97172 60582.704 60582.704 1460.3453 1460.3453 Loop time of 96.8956 on 1 procs for 1000 steps with 4000 atoms Performance: 0.892 ns/day, 26.915 hours/ns, 10.320 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.373 | 96.373 | 96.373 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13373 | 0.13373 | 0.13373 | 0.0 | 0.14 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.33979 | 0.33979 | 0.33979 | 0.0 | 0.35 Other | | 0.04894 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327350.0 ave 327350 max 327350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327350 Ave neighs/atom = 81.837500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.027415046522, Press = 16.8217085772348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -22796.9 -22796.9 -22936.969 -22936.969 270.97172 270.97172 60582.704 60582.704 1460.3453 1460.3453 8000 -22797.826 -22797.826 -22937.808 -22937.808 270.80583 270.80583 60621.234 60621.234 -312.39465 -312.39465 Loop time of 100.71 on 1 procs for 1000 steps with 4000 atoms Performance: 0.858 ns/day, 27.975 hours/ns, 9.929 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.22 | 100.22 | 100.22 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13797 | 0.13797 | 0.13797 | 0.0 | 0.14 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.30158 | 0.30158 | 0.30158 | 0.0 | 0.30 Other | | 0.04904 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327454.0 ave 327454 max 327454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327454 Ave neighs/atom = 81.863500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.352303316427, Press = -0.0165916586021114 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -22797.826 -22797.826 -22937.808 -22937.808 270.80583 270.80583 60621.234 60621.234 -312.39465 -312.39465 9000 -22801.061 -22801.061 -22941.336 -22941.336 271.37239 271.37239 60609.338 60609.338 -316.34301 -316.34301 Loop time of 99.9244 on 1 procs for 1000 steps with 4000 atoms Performance: 0.865 ns/day, 27.757 hours/ns, 10.008 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.423 | 99.423 | 99.423 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098685 | 0.098685 | 0.098685 | 0.0 | 0.10 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.34425 | 0.34425 | 0.34425 | 0.0 | 0.34 Other | | 0.05895 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327154.0 ave 327154 max 327154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327154 Ave neighs/atom = 81.788500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.989590715463, Press = 13.8872023058515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -22801.061 -22801.061 -22941.336 -22941.336 271.37239 271.37239 60609.338 60609.338 -316.34301 -316.34301 10000 -22795.713 -22795.713 -22935.439 -22935.439 270.30977 270.30977 60664.137 60664.137 -2085.7057 -2085.7057 Loop time of 96.4018 on 1 procs for 1000 steps with 4000 atoms Performance: 0.896 ns/day, 26.778 hours/ns, 10.373 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.081 | 96.081 | 96.081 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037672 | 0.037672 | 0.037672 | 0.0 | 0.04 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.26416 | 0.26416 | 0.26416 | 0.0 | 0.27 Other | | 0.01855 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327278.0 ave 327278 max 327278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327278 Ave neighs/atom = 81.819500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.998510542492, Press = 2.0884278852847 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -22795.713 -22795.713 -22935.439 -22935.439 270.30977 270.30977 60664.137 60664.137 -2085.7057 -2085.7057 11000 -22804.195 -22804.195 -22943.267 -22943.267 269.04341 269.04341 60605.469 60605.469 -380.72219 -380.72219 Loop time of 100.199 on 1 procs for 1000 steps with 4000 atoms Performance: 0.862 ns/day, 27.833 hours/ns, 9.980 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.743 | 99.743 | 99.743 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052225 | 0.052225 | 0.052225 | 0.0 | 0.05 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.34226 | 0.34226 | 0.34226 | 0.0 | 0.34 Other | | 0.06161 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326974.0 ave 326974 max 326974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326974 Ave neighs/atom = 81.743500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.802911929402, Press = -1.61748871296556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -22804.195 -22804.195 -22943.267 -22943.267 269.04341 269.04341 60605.469 60605.469 -380.72219 -380.72219 12000 -22799.912 -22799.912 -22938.616 -22938.616 268.33216 268.33216 60580.533 60580.533 1426.9458 1426.9458 Loop time of 97.4664 on 1 procs for 1000 steps with 4000 atoms Performance: 0.886 ns/day, 27.074 hours/ns, 10.260 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.98 | 96.98 | 96.98 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098184 | 0.098184 | 0.098184 | 0.0 | 0.10 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.34898 | 0.34898 | 0.34898 | 0.0 | 0.36 Other | | 0.03919 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327322.0 ave 327322 max 327322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327322 Ave neighs/atom = 81.830500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.812894852405, Press = -0.386410607716887 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -22799.912 -22799.912 -22938.616 -22938.616 268.33216 268.33216 60580.533 60580.533 1426.9458 1426.9458 13000 -22799.089 -22799.089 -22941.515 -22941.515 275.5322 275.5322 60590.718 60590.718 567.66267 567.66267 Loop time of 94.459 on 1 procs for 1000 steps with 4000 atoms Performance: 0.915 ns/day, 26.239 hours/ns, 10.587 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.141 | 94.141 | 94.141 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037451 | 0.037451 | 0.037451 | 0.0 | 0.04 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.26148 | 0.26148 | 0.26148 | 0.0 | 0.28 Other | | 0.01857 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327348.0 ave 327348 max 327348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327348 Ave neighs/atom = 81.837000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.862581427443, Press = -0.266620415628841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -22799.089 -22799.089 -22941.515 -22941.515 275.5322 275.5322 60590.718 60590.718 567.66267 567.66267 14000 -22794.871 -22794.871 -22939.334 -22939.334 279.47242 279.47242 60567.641 60567.641 2050.318 2050.318 Loop time of 97.8835 on 1 procs for 1000 steps with 4000 atoms Performance: 0.883 ns/day, 27.190 hours/ns, 10.216 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.347 | 97.347 | 97.347 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097515 | 0.097515 | 0.097515 | 0.0 | 0.10 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.39026 | 0.39026 | 0.39026 | 0.0 | 0.40 Other | | 0.04863 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327522.0 ave 327522 max 327522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327522 Ave neighs/atom = 81.880500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.10897115955, Press = 2.64201421823401 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -22794.871 -22794.871 -22939.334 -22939.334 279.47242 279.47242 60567.641 60567.641 2050.318 2050.318 15000 -22798.607 -22798.607 -22939.605 -22939.605 272.76858 272.76858 60612.542 60612.542 -155.69693 -155.69693 Loop time of 96.705 on 1 procs for 1000 steps with 4000 atoms Performance: 0.893 ns/day, 26.862 hours/ns, 10.341 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.289 | 96.289 | 96.289 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078067 | 0.078067 | 0.078067 | 0.0 | 0.08 Output | 7.7e-05 | 7.7e-05 | 7.7e-05 | 0.0 | 0.00 Modify | 0.31152 | 0.31152 | 0.31152 | 0.0 | 0.32 Other | | 0.02609 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327502.0 ave 327502 max 327502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327502 Ave neighs/atom = 81.875500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.0861048964, Press = 4.19913236258612 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -22798.607 -22798.607 -22939.605 -22939.605 272.76858 272.76858 60612.542 60612.542 -155.69693 -155.69693 16000 -22798.556 -22798.556 -22939.1 -22939.1 271.89282 271.89282 60631.745 60631.745 -1108.5135 -1108.5135 Loop time of 91.6716 on 1 procs for 1000 steps with 4000 atoms Performance: 0.942 ns/day, 25.464 hours/ns, 10.909 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.254 | 91.254 | 91.254 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077722 | 0.077722 | 0.077722 | 0.0 | 0.08 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.30101 | 0.30101 | 0.30101 | 0.0 | 0.33 Other | | 0.03868 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327192.0 ave 327192 max 327192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327192 Ave neighs/atom = 81.798000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.056427776236, Press = 1.47590704952487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -22798.556 -22798.556 -22939.1 -22939.1 271.89282 271.89282 60631.745 60631.745 -1108.5135 -1108.5135 17000 -22799.671 -22799.671 -22942.264 -22942.264 275.85545 275.85545 60646.011 60646.011 -2164.1834 -2164.1834 Loop time of 82.2518 on 1 procs for 1000 steps with 4000 atoms Performance: 1.050 ns/day, 22.848 hours/ns, 12.158 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.815 | 81.815 | 81.815 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07717 | 0.07717 | 0.07717 | 0.0 | 0.09 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.34123 | 0.34123 | 0.34123 | 0.0 | 0.41 Other | | 0.01843 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327140.0 ave 327140 max 327140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327140 Ave neighs/atom = 81.785000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.939606241218, Press = -0.398489510275742 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -22799.671 -22799.671 -22942.264 -22942.264 275.85545 275.85545 60646.011 60646.011 -2164.1834 -2164.1834 18000 -22797.844 -22797.844 -22937.724 -22937.724 270.6083 270.6083 60593.412 60593.412 874.55043 874.55043 Loop time of 96.6608 on 1 procs for 1000 steps with 4000 atoms Performance: 0.894 ns/day, 26.850 hours/ns, 10.345 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.132 | 96.132 | 96.132 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097503 | 0.097503 | 0.097503 | 0.0 | 0.10 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.39276 | 0.39276 | 0.39276 | 0.0 | 0.41 Other | | 0.03856 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327048.0 ave 327048 max 327048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327048 Ave neighs/atom = 81.762000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.925180987692, Press = -0.239727494967972 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -22797.844 -22797.844 -22937.724 -22937.724 270.6083 270.6083 60593.412 60593.412 874.55043 874.55043 19000 -22802.523 -22802.523 -22941.34 -22941.34 268.55131 268.55131 60572.231 60572.231 1403.4922 1403.4922 Loop time of 91.6034 on 1 procs for 1000 steps with 4000 atoms Performance: 0.943 ns/day, 25.445 hours/ns, 10.917 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.248 | 91.248 | 91.248 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057046 | 0.057046 | 0.057046 | 0.0 | 0.06 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.28001 | 0.28001 | 0.28001 | 0.0 | 0.31 Other | | 0.01865 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327534.0 ave 327534 max 327534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327534 Ave neighs/atom = 81.883500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.825052050394, Press = 3.4279805725263 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -22802.523 -22802.523 -22941.34 -22941.34 268.55131 268.55131 60572.231 60572.231 1403.4922 1403.4922 20000 -22800.767 -22800.767 -22939.018 -22939.018 267.45647 267.45647 60644.194 60644.194 -1670.0512 -1670.0512 Loop time of 87.2483 on 1 procs for 1000 steps with 4000 atoms Performance: 0.990 ns/day, 24.236 hours/ns, 11.462 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.945 | 86.945 | 86.945 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05911 | 0.05911 | 0.05911 | 0.0 | 0.07 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.20359 | 0.20359 | 0.20359 | 0.0 | 0.23 Other | | 0.0404 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327464.0 ave 327464 max 327464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327464 Ave neighs/atom = 81.866000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.856578705973, Press = 1.20353782455617 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -22800.767 -22800.767 -22939.018 -22939.018 267.45647 267.45647 60644.194 60644.194 -1670.0512 -1670.0512 21000 -22798.055 -22798.055 -22940.009 -22940.009 274.62011 274.62011 60611.327 60611.327 -252.24134 -252.24134 Loop time of 78.8896 on 1 procs for 1000 steps with 4000 atoms Performance: 1.095 ns/day, 21.914 hours/ns, 12.676 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.516 | 78.516 | 78.516 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072505 | 0.072505 | 0.072505 | 0.0 | 0.09 Output | 5.38e-05 | 5.38e-05 | 5.38e-05 | 0.0 | 0.00 Modify | 0.24234 | 0.24234 | 0.24234 | 0.0 | 0.31 Other | | 0.05858 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327110.0 ave 327110 max 327110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327110 Ave neighs/atom = 81.777500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.950530470477, Press = 1.7948676090832 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -22798.055 -22798.055 -22940.009 -22940.009 274.62011 274.62011 60611.327 60611.327 -252.24134 -252.24134 22000 -22798.473 -22798.473 -22939.541 -22939.541 272.90633 272.90633 60627.052 60627.052 -957.87326 -957.87326 Loop time of 74.7021 on 1 procs for 1000 steps with 4000 atoms Performance: 1.157 ns/day, 20.751 hours/ns, 13.386 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.422 | 74.422 | 74.422 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039015 | 0.039015 | 0.039015 | 0.0 | 0.05 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.20212 | 0.20212 | 0.20212 | 0.0 | 0.27 Other | | 0.0386 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327240.0 ave 327240 max 327240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327240 Ave neighs/atom = 81.810000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.99831352832, Press = 0.98093718876056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -22798.473 -22798.473 -22939.541 -22939.541 272.90633 272.90633 60627.052 60627.052 -957.87326 -957.87326 23000 -22793.354 -22793.354 -22936.989 -22936.989 277.87236 277.87236 60632.679 60632.679 -755.47873 -755.47873 Loop time of 81.6292 on 1 procs for 1000 steps with 4000 atoms Performance: 1.058 ns/day, 22.675 hours/ns, 12.251 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.214 | 81.214 | 81.214 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097573 | 0.097573 | 0.097573 | 0.0 | 0.12 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.25815 | 0.25815 | 0.25815 | 0.0 | 0.32 Other | | 0.05899 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327308.0 ave 327308 max 327308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327308 Ave neighs/atom = 81.827000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.007292712217, Press = -0.328229707405809 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -22793.354 -22793.354 -22936.989 -22936.989 277.87236 277.87236 60632.679 60632.679 -755.47873 -755.47873 24000 -22799.888 -22799.888 -22938.1 -22938.1 267.38138 267.38138 60636.334 60636.334 -1166.629 -1166.629 Loop time of 74.6993 on 1 procs for 1000 steps with 4000 atoms Performance: 1.157 ns/day, 20.750 hours/ns, 13.387 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.39 | 74.39 | 74.39 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05753 | 0.05753 | 0.05753 | 0.0 | 0.08 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.23339 | 0.23339 | 0.23339 | 0.0 | 0.31 Other | | 0.01861 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327150.0 ave 327150 max 327150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327150 Ave neighs/atom = 81.787500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.099186747397, Press = -0.379429193257344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -22799.888 -22799.888 -22938.1 -22938.1 267.38138 267.38138 60636.334 60636.334 -1166.629 -1166.629 25000 -22801.823 -22801.823 -22942.07 -22942.07 271.31732 271.31732 60564.483 60564.483 1609.6947 1609.6947 Loop time of 71.7825 on 1 procs for 1000 steps with 4000 atoms Performance: 1.204 ns/day, 19.940 hours/ns, 13.931 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.44 | 71.44 | 71.44 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077216 | 0.077216 | 0.077216 | 0.0 | 0.11 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.24654 | 0.24654 | 0.24654 | 0.0 | 0.34 Other | | 0.01848 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327218.0 ave 327218 max 327218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327218 Ave neighs/atom = 81.804500 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 60608.460795801 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0