# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.5213917568326*${_u_distance} variable latticeconst_converted equal 3.5213917568326*1 lattice fcc ${latticeconst_converted} lattice fcc 3.5213917568326 Lattice spacing in x,y,z = 3.5213918 3.5213918 3.5213918 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.213918 35.213918 35.213918) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 kim_interactions Ni #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_KavousiNovakBaskes_2019_NiTi__MO_050461957184_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 43665.9617288553 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43665.9617288553/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43665.9617288553/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43665.9617288553/(1*1*${_u_distance}) variable V0_metal equal 43665.9617288553/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43665.9617288553*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43665.9617288553 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_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 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 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "293.15 - 0.2" variable T_up equal "293.15 + 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17648.467 -17648.467 -17800 -17800 293.15 293.15 43665.962 43665.962 3706.6291 3706.6291 1000 -17486.006 -17486.006 -17651.226 -17651.226 319.63082 319.63082 44116.766 44116.766 330.31527 330.31527 Loop time of 94.8735 on 1 procs for 1000 steps with 4000 atoms Performance: 0.911 ns/day, 26.354 hours/ns, 10.540 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.601 | 94.601 | 94.601 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037531 | 0.037531 | 0.037531 | 0.0 | 0.04 Output | 4.51e-05 | 4.51e-05 | 4.51e-05 | 0.0 | 0.00 Modify | 0.19588 | 0.19588 | 0.19588 | 0.0 | 0.21 Other | | 0.03863 | | | 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: 536000.0 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134.00000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17486.006 -17486.006 -17651.226 -17651.226 319.63082 319.63082 44116.766 44116.766 330.31527 330.31527 2000 -17496.658 -17496.658 -17644.548 -17644.548 286.10313 286.10313 44120.4 44120.4 470.28777 470.28777 Loop time of 100.014 on 1 procs for 1000 steps with 4000 atoms Performance: 0.864 ns/day, 27.782 hours/ns, 9.999 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.759 | 99.759 | 99.759 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079432 | 0.079432 | 0.079432 | 0.0 | 0.08 Output | 4.57e-05 | 4.57e-05 | 4.57e-05 | 0.0 | 0.00 Modify | 0.15676 | 0.15676 | 0.15676 | 0.0 | 0.16 Other | | 0.01863 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6169.00 ave 6169 max 6169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541348.0 ave 541348 max 541348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541348 Ave neighs/atom = 135.33700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17496.658 -17496.658 -17644.548 -17644.548 286.10313 286.10313 44120.4 44120.4 470.28777 470.28777 3000 -17494.713 -17494.713 -17646.82 -17646.82 294.26117 294.26117 44131.774 44131.774 -20.700445 -20.700445 Loop time of 95.9201 on 1 procs for 1000 steps with 4000 atoms Performance: 0.901 ns/day, 26.644 hours/ns, 10.425 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.663 | 95.663 | 95.663 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060709 | 0.060709 | 0.060709 | 0.0 | 0.06 Output | 5.79e-05 | 5.79e-05 | 5.79e-05 | 0.0 | 0.00 Modify | 0.17753 | 0.17753 | 0.17753 | 0.0 | 0.19 Other | | 0.01881 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6147.00 ave 6147 max 6147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541244.0 ave 541244 max 541244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541244 Ave neighs/atom = 135.31100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17494.713 -17494.713 -17646.82 -17646.82 294.26117 294.26117 44131.774 44131.774 -20.700445 -20.700445 4000 -17493.404 -17493.404 -17639.59 -17639.59 282.80607 282.80607 44138.243 44138.243 342.52412 342.52412 Loop time of 97.3406 on 1 procs for 1000 steps with 4000 atoms Performance: 0.888 ns/day, 27.039 hours/ns, 10.273 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.106 | 97.106 | 97.106 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039104 | 0.039104 | 0.039104 | 0.0 | 0.04 Output | 4.58e-05 | 4.58e-05 | 4.58e-05 | 0.0 | 0.00 Modify | 0.17657 | 0.17657 | 0.17657 | 0.0 | 0.18 Other | | 0.01897 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6158.00 ave 6158 max 6158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541170.0 ave 541170 max 541170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541170 Ave neighs/atom = 135.29250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17493.404 -17493.404 -17639.59 -17639.59 282.80607 282.80607 44138.243 44138.243 342.52412 342.52412 5000 -17497.494 -17497.494 -17646.97 -17646.97 289.1716 289.1716 44142.905 44142.905 -546.79983 -546.79983 Loop time of 98.0642 on 1 procs for 1000 steps with 4000 atoms Performance: 0.881 ns/day, 27.240 hours/ns, 10.197 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.83 | 97.83 | 97.83 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039085 | 0.039085 | 0.039085 | 0.0 | 0.04 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.176 | 0.176 | 0.176 | 0.0 | 0.18 Other | | 0.01866 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6169.00 ave 6169 max 6169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541418.0 ave 541418 max 541418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541418 Ave neighs/atom = 135.35450 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.8011831543, Press = -211.83325625409 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17497.494 -17497.494 -17646.97 -17646.97 289.1716 289.1716 44142.905 44142.905 -546.79983 -546.79983 6000 -17492.5 -17492.5 -17645.749 -17645.749 296.47145 296.47145 44132.56 44132.56 102.18623 102.18623 Loop time of 94.7589 on 1 procs for 1000 steps with 4000 atoms Performance: 0.912 ns/day, 26.322 hours/ns, 10.553 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.517 | 94.517 | 94.517 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058651 | 0.058651 | 0.058651 | 0.0 | 0.06 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.16463 | 0.16463 | 0.16463 | 0.0 | 0.17 Other | | 0.01871 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6126.00 ave 6126 max 6126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541238.0 ave 541238 max 541238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541238 Ave neighs/atom = 135.30950 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.85561632385, Press = -48.2723046662543 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17492.5 -17492.5 -17645.749 -17645.749 296.47145 296.47145 44132.56 44132.56 102.18623 102.18623 7000 -17498.057 -17498.057 -17646.886 -17646.886 287.91878 287.91878 44080.404 44080.404 1947.2928 1947.2928 Loop time of 100.82 on 1 procs for 1000 steps with 4000 atoms Performance: 0.857 ns/day, 28.005 hours/ns, 9.919 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.56 | 100.56 | 100.56 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041495 | 0.041495 | 0.041495 | 0.0 | 0.04 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.19662 | 0.19662 | 0.19662 | 0.0 | 0.20 Other | | 0.01892 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6152.00 ave 6152 max 6152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541204.0 ave 541204 max 541204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541204 Ave neighs/atom = 135.30100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.087988187326, Press = -25.3701963717409 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17498.057 -17498.057 -17646.886 -17646.886 287.91878 287.91878 44080.404 44080.404 1947.2928 1947.2928 8000 -17495.635 -17495.635 -17648.83 -17648.83 296.36522 296.36522 44081.08 44081.08 1912.1766 1912.1766 Loop time of 100.637 on 1 procs for 1000 steps with 4000 atoms Performance: 0.859 ns/day, 27.955 hours/ns, 9.937 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.32 | 100.32 | 100.32 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059088 | 0.059088 | 0.059088 | 0.0 | 0.06 Output | 2.73e-05 | 2.73e-05 | 2.73e-05 | 0.0 | 0.00 Modify | 0.22121 | 0.22121 | 0.22121 | 0.0 | 0.22 Other | | 0.03847 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6152.00 ave 6152 max 6152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541438.0 ave 541438 max 541438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541438 Ave neighs/atom = 135.35950 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.037115268783, Press = -4.39126927099241 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17495.635 -17495.635 -17648.83 -17648.83 296.36522 296.36522 44081.08 44081.08 1912.1766 1912.1766 9000 -17493.017 -17493.017 -17649.247 -17649.247 302.23815 302.23815 44115.1 44115.1 639.19204 639.19204 Loop time of 97.5137 on 1 procs for 1000 steps with 4000 atoms Performance: 0.886 ns/day, 27.087 hours/ns, 10.255 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.274 | 97.274 | 97.274 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039726 | 0.039726 | 0.039726 | 0.0 | 0.04 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.18154 | 0.18154 | 0.18154 | 0.0 | 0.19 Other | | 0.0187 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6237.00 ave 6237 max 6237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541342.0 ave 541342 max 541342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541342 Ave neighs/atom = 135.33550 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.889695241961, Press = 3.06424218159344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17493.017 -17493.017 -17649.247 -17649.247 302.23815 302.23815 44115.1 44115.1 639.19204 639.19204 10000 -17499.236 -17499.236 -17647.848 -17647.848 287.5012 287.5012 44118.68 44118.68 341.38715 341.38715 Loop time of 96.3406 on 1 procs for 1000 steps with 4000 atoms Performance: 0.897 ns/day, 26.761 hours/ns, 10.380 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.101 | 96.101 | 96.101 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038797 | 0.038797 | 0.038797 | 0.0 | 0.04 Output | 2.79e-05 | 2.79e-05 | 2.79e-05 | 0.0 | 0.00 Modify | 0.18202 | 0.18202 | 0.18202 | 0.0 | 0.19 Other | | 0.01842 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114.00 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541282.0 ave 541282 max 541282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541282 Ave neighs/atom = 135.32050 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.775589846046, Press = 4.14949924893609 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17499.236 -17499.236 -17647.848 -17647.848 287.5012 287.5012 44118.68 44118.68 341.38715 341.38715 11000 -17493.738 -17493.738 -17644.961 -17644.961 292.55135 292.55135 44137.582 44137.582 -78.057168 -78.057168 Loop time of 98.1688 on 1 procs for 1000 steps with 4000 atoms Performance: 0.880 ns/day, 27.269 hours/ns, 10.187 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.927 | 97.927 | 97.927 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040472 | 0.040472 | 0.040472 | 0.0 | 0.04 Output | 3.38e-05 | 3.38e-05 | 3.38e-05 | 0.0 | 0.00 Modify | 0.18215 | 0.18215 | 0.18215 | 0.0 | 0.19 Other | | 0.019 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6242.00 ave 6242 max 6242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541310.0 ave 541310 max 541310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541310 Ave neighs/atom = 135.32750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.907182376088, Press = 1.66249670326183 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17493.738 -17493.738 -17644.961 -17644.961 292.55135 292.55135 44137.582 44137.582 -78.057168 -78.057168 12000 -17498.359 -17498.359 -17647.763 -17647.763 289.03146 289.03146 44130.661 44130.661 -91.208872 -91.208872 Loop time of 94.905 on 1 procs for 1000 steps with 4000 atoms Performance: 0.910 ns/day, 26.362 hours/ns, 10.537 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.628 | 94.628 | 94.628 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06441 | 0.06441 | 0.06441 | 0.0 | 0.07 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.19393 | 0.19393 | 0.19393 | 0.0 | 0.20 Other | | 0.01853 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6104.00 ave 6104 max 6104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541192.0 ave 541192 max 541192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541192 Ave neighs/atom = 135.29800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.912310411592, Press = -1.46055325338087 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17498.359 -17498.359 -17647.763 -17647.763 289.03146 289.03146 44130.661 44130.661 -91.208872 -91.208872 13000 -17492.644 -17492.644 -17641.396 -17641.396 287.77237 287.77237 44138.116 44138.116 185.78801 185.78801 Loop time of 98.875 on 1 procs for 1000 steps with 4000 atoms Performance: 0.874 ns/day, 27.465 hours/ns, 10.114 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.581 | 98.581 | 98.581 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0393 | 0.0393 | 0.0393 | 0.0 | 0.04 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.23181 | 0.23181 | 0.23181 | 0.0 | 0.23 Other | | 0.02277 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6190.00 ave 6190 max 6190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541210.0 ave 541210 max 541210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541210 Ave neighs/atom = 135.30250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.802659168114, Press = -1.88012277961717 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17492.644 -17492.644 -17641.396 -17641.396 287.77237 287.77237 44138.116 44138.116 185.78801 185.78801 14000 -17496.361 -17496.361 -17645.239 -17645.239 288.01318 288.01318 44134.065 44134.065 -50.517626 -50.517626 Loop time of 95.8393 on 1 procs for 1000 steps with 4000 atoms Performance: 0.902 ns/day, 26.622 hours/ns, 10.434 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.601 | 95.601 | 95.601 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039046 | 0.039046 | 0.039046 | 0.0 | 0.04 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.18052 | 0.18052 | 0.18052 | 0.0 | 0.19 Other | | 0.0185 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6136.00 ave 6136 max 6136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541256.0 ave 541256 max 541256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541256 Ave neighs/atom = 135.31400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.847359873847, Press = -1.58853886090239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17496.361 -17496.361 -17645.239 -17645.239 288.01318 288.01318 44134.065 44134.065 -50.517626 -50.517626 15000 -17495.291 -17495.291 -17645.565 -17645.565 290.71426 290.71426 44124.339 44124.339 410.30181 410.30181 Loop time of 99.1198 on 1 procs for 1000 steps with 4000 atoms Performance: 0.872 ns/day, 27.533 hours/ns, 10.089 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.82 | 98.82 | 98.82 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039124 | 0.039124 | 0.039124 | 0.0 | 0.04 Output | 2.57e-05 | 2.57e-05 | 2.57e-05 | 0.0 | 0.00 Modify | 0.22169 | 0.22169 | 0.22169 | 0.0 | 0.22 Other | | 0.0386 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6189.00 ave 6189 max 6189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541326.0 ave 541326 max 541326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541326 Ave neighs/atom = 135.33150 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.055098339837, Press = -4.97005140458266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17495.291 -17495.291 -17645.565 -17645.565 290.71426 290.71426 44124.339 44124.339 410.30181 410.30181 16000 -17492.646 -17492.646 -17644.499 -17644.499 293.77136 293.77136 44087.527 44087.527 2051.4202 2051.4202 Loop time of 99.9237 on 1 procs for 1000 steps with 4000 atoms Performance: 0.865 ns/day, 27.757 hours/ns, 10.008 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.589 | 99.589 | 99.589 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039425 | 0.039425 | 0.039425 | 0.0 | 0.04 Output | 2.52e-05 | 2.52e-05 | 2.52e-05 | 0.0 | 0.00 Modify | 0.25701 | 0.25701 | 0.25701 | 0.0 | 0.26 Other | | 0.03869 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6192.00 ave 6192 max 6192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541246.0 ave 541246 max 541246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541246 Ave neighs/atom = 135.31150 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.180051833597, Press = -4.11683580482853 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17492.646 -17492.646 -17644.499 -17644.499 293.77136 293.77136 44087.527 44087.527 2051.4202 2051.4202 17000 -17499.192 -17499.192 -17647.18 -17647.18 286.29305 286.29305 44070.325 44070.325 2389.4281 2389.4281 Loop time of 97.5932 on 1 procs for 1000 steps with 4000 atoms Performance: 0.885 ns/day, 27.109 hours/ns, 10.247 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.353 | 97.353 | 97.353 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039449 | 0.039449 | 0.039449 | 0.0 | 0.04 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.18235 | 0.18235 | 0.18235 | 0.0 | 0.19 Other | | 0.01859 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6209.00 ave 6209 max 6209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541464.0 ave 541464 max 541464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541464 Ave neighs/atom = 135.36600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.165076184568, Press = -1.10442881986247 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17499.192 -17499.192 -17647.18 -17647.18 286.29305 286.29305 44070.325 44070.325 2389.4281 2389.4281 18000 -17491.756 -17491.756 -17645.439 -17645.439 297.30981 297.30981 44102.828 44102.828 1324.2374 1324.2374 Loop time of 96.9832 on 1 procs for 1000 steps with 4000 atoms Performance: 0.891 ns/day, 26.940 hours/ns, 10.311 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.734 | 96.734 | 96.734 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03896 | 0.03896 | 0.03896 | 0.0 | 0.04 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.19174 | 0.19174 | 0.19174 | 0.0 | 0.20 Other | | 0.0187 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6152.00 ave 6152 max 6152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541504.0 ave 541504 max 541504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541504 Ave neighs/atom = 135.37600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.067617054507, Press = 0.320897903204877 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17491.756 -17491.756 -17645.439 -17645.439 297.30981 297.30981 44102.828 44102.828 1324.2374 1324.2374 19000 -17498.392 -17498.392 -17646.543 -17646.543 286.60804 286.60804 44116.388 44116.388 614.09122 614.09122 Loop time of 100.258 on 1 procs for 1000 steps with 4000 atoms Performance: 0.862 ns/day, 27.849 hours/ns, 9.974 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.937 | 99.937 | 99.937 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03946 | 0.03946 | 0.03946 | 0.0 | 0.04 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.26251 | 0.26251 | 0.26251 | 0.0 | 0.26 Other | | 0.01886 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6215.00 ave 6215 max 6215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541440.0 ave 541440 max 541440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541440 Ave neighs/atom = 135.36000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.076406266792, Press = 0.688948678457151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17498.392 -17498.392 -17646.543 -17646.543 286.60804 286.60804 44116.388 44116.388 614.09122 614.09122 20000 -17497.185 -17497.185 -17649.213 -17649.213 294.10851 294.10851 44126.849 44126.849 -68.774014 -68.774014 Loop time of 97.0118 on 1 procs for 1000 steps with 4000 atoms Performance: 0.891 ns/day, 26.948 hours/ns, 10.308 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.76 | 96.76 | 96.76 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042175 | 0.042175 | 0.042175 | 0.0 | 0.04 Output | 2.76e-05 | 2.76e-05 | 2.76e-05 | 0.0 | 0.00 Modify | 0.18266 | 0.18266 | 0.18266 | 0.0 | 0.19 Other | | 0.02663 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6188.00 ave 6188 max 6188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541340.0 ave 541340 max 541340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541340 Ave neighs/atom = 135.33500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.029147057722, Press = 0.23727266336942 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17497.185 -17497.185 -17649.213 -17649.213 294.10851 294.10851 44126.849 44126.849 -68.774014 -68.774014 21000 -17495.315 -17495.315 -17644.58 -17644.58 288.76459 288.76459 44131.818 44131.818 149.27775 149.27775 Loop time of 96.7299 on 1 procs for 1000 steps with 4000 atoms Performance: 0.893 ns/day, 26.869 hours/ns, 10.338 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.466 | 96.466 | 96.466 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03929 | 0.03929 | 0.03929 | 0.0 | 0.04 Output | 5.45e-05 | 5.45e-05 | 5.45e-05 | 0.0 | 0.00 Modify | 0.1862 | 0.1862 | 0.1862 | 0.0 | 0.19 Other | | 0.03868 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6186.00 ave 6186 max 6186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541294.0 ave 541294 max 541294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541294 Ave neighs/atom = 135.32350 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.985918619102, Press = -0.766006155500666 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17495.315 -17495.315 -17644.58 -17644.58 288.76459 288.76459 44131.818 44131.818 149.27775 149.27775 22000 -17493.371 -17493.371 -17646.911 -17646.911 297.03431 297.03431 44138.899 44138.899 -294.58076 -294.58076 Loop time of 101.696 on 1 procs for 1000 steps with 4000 atoms Performance: 0.850 ns/day, 28.249 hours/ns, 9.833 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.44 | 101.44 | 101.44 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039463 | 0.039463 | 0.039463 | 0.0 | 0.04 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.16745 | 0.16745 | 0.16745 | 0.0 | 0.16 Other | | 0.04873 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6175.00 ave 6175 max 6175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541410.0 ave 541410 max 541410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541410 Ave neighs/atom = 135.35250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.977789414592, Press = -1.06537405233641 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17493.371 -17493.371 -17646.911 -17646.911 297.03431 297.03431 44138.899 44138.899 -294.58076 -294.58076 23000 -17496.717 -17496.717 -17645.375 -17645.375 287.58983 287.58983 44116.661 44116.661 755.68975 755.68975 Loop time of 100.739 on 1 procs for 1000 steps with 4000 atoms Performance: 0.858 ns/day, 27.983 hours/ns, 9.927 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.5 | 100.5 | 100.5 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039387 | 0.039387 | 0.039387 | 0.0 | 0.04 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.1817 | 0.1817 | 0.1817 | 0.0 | 0.18 Other | | 0.01862 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6163.00 ave 6163 max 6163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541358.0 ave 541358 max 541358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541358 Ave neighs/atom = 135.33950 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.003292944284, Press = -0.626531361173827 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17496.717 -17496.717 -17645.375 -17645.375 287.58983 287.58983 44116.661 44116.661 755.68975 755.68975 24000 -17492.839 -17492.839 -17644.688 -17644.688 293.76353 293.76353 44115.176 44115.176 956.14981 956.14981 Loop time of 99.6921 on 1 procs for 1000 steps with 4000 atoms Performance: 0.867 ns/day, 27.692 hours/ns, 10.031 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.327 | 99.327 | 99.327 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079221 | 0.079221 | 0.079221 | 0.0 | 0.08 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.26703 | 0.26703 | 0.26703 | 0.0 | 0.27 Other | | 0.01863 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6161.00 ave 6161 max 6161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541278.0 ave 541278 max 541278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541278 Ave neighs/atom = 135.31950 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.902421625552, Press = 0.0448467973281445 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17492.839 -17492.839 -17644.688 -17644.688 293.76353 293.76353 44115.176 44115.176 956.14981 956.14981 25000 -17497.362 -17497.362 -17647.182 -17647.182 289.8375 289.8375 44112.239 44112.239 756.46496 756.46496 Loop time of 95.555 on 1 procs for 1000 steps with 4000 atoms Performance: 0.904 ns/day, 26.543 hours/ns, 10.465 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.276 | 95.276 | 95.276 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039212 | 0.039212 | 0.039212 | 0.0 | 0.04 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.22145 | 0.22145 | 0.22145 | 0.0 | 0.23 Other | | 0.01877 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6183.00 ave 6183 max 6183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541370.0 ave 541370 max 541370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541370 Ave neighs/atom = 135.34250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.900949862849, Press = 0.990222778871633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17497.362 -17497.362 -17647.182 -17647.182 289.8375 289.8375 44112.239 44112.239 756.46496 756.46496 26000 -17490.787 -17490.787 -17646.833 -17646.833 301.88236 301.88236 44137.247 44137.247 -153.85438 -153.85438 Loop time of 100.136 on 1 procs for 1000 steps with 4000 atoms Performance: 0.863 ns/day, 27.815 hours/ns, 9.986 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.808 | 99.808 | 99.808 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059449 | 0.059449 | 0.059449 | 0.0 | 0.06 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.25025 | 0.25025 | 0.25025 | 0.0 | 0.25 Other | | 0.01836 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6200.00 ave 6200 max 6200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541204.0 ave 541204 max 541204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541204 Ave neighs/atom = 135.30100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.993202830872, Press = 1.6631731619949 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17490.787 -17490.787 -17646.833 -17646.833 301.88236 301.88236 44137.247 44137.247 -153.85438 -153.85438 27000 -17499.02 -17499.02 -17648.978 -17648.978 290.10389 290.10389 44159.119 44159.119 -1473.1857 -1473.1857 Loop time of 97.096 on 1 procs for 1000 steps with 4000 atoms Performance: 0.890 ns/day, 26.971 hours/ns, 10.299 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.834 | 96.834 | 96.834 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039068 | 0.039068 | 0.039068 | 0.0 | 0.04 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.20444 | 0.20444 | 0.20444 | 0.0 | 0.21 Other | | 0.01847 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6142.00 ave 6142 max 6142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541256.0 ave 541256 max 541256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541256 Ave neighs/atom = 135.31400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.024925194981, Press = 1.94828188098874 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17499.02 -17499.02 -17648.978 -17648.978 290.10389 290.10389 44159.119 44159.119 -1473.1857 -1473.1857 28000 -17496.128 -17496.128 -17646.908 -17646.908 291.69399 291.69399 44169.209 44169.209 -1557.611 -1557.611 Loop time of 94.7107 on 1 procs for 1000 steps with 4000 atoms Performance: 0.912 ns/day, 26.309 hours/ns, 10.558 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.42 | 94.42 | 94.42 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063436 | 0.063436 | 0.063436 | 0.0 | 0.07 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.2079 | 0.2079 | 0.2079 | 0.0 | 0.22 Other | | 0.01951 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6144.00 ave 6144 max 6144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541180.0 ave 541180 max 541180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541180 Ave neighs/atom = 135.29500 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 44131.8185028796 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0